Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5396. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.23391 -0.88143 0.04966 C -1.96081 -1.44016 0.17079 C -0.84108 -0.61564 0.37479 C -1.01502 0.78085 0.43496 C -2.29589 1.33401 0.30953 C -3.40442 0.50558 0.12526 H 0.55375 -2.25757 0.19258 H -4.09766 -1.52731 -0.10281 H -1.83758 -2.52007 0.11481 C 0.50187 -1.21712 0.56393 C 0.19092 1.66428 0.58361 H -2.42825 2.41454 0.35373 H -4.39911 0.93817 0.03501 H 0.61779 1.63251 1.60455 O 1.65407 1.16164 -0.79168 S 2.32348 -0.37457 -0.68438 O 3.393 -0.37492 0.31672 H -0.00172 2.72036 0.30616 H 0.73387 -1.29206 1.64987 Add virtual bond connecting atoms O15 and C11 Dist= 3.91D+00. The following ModRedundant input section has been read: B 11 15 F B 10 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,16) 2.3636 Frozen ! ! R15 R(10,19) 1.113 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,15) 2.07 Frozen ! ! R18 R(11,18) 1.1088 estimate D2E/DX2 ! ! R19 R(15,16) 1.6791 estimate D2E/DX2 ! ! R20 R(16,17) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2147 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8772 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.908 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2995 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7402 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9584 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3044 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.122 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5494 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0386 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2166 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7066 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2331 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9394 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8274 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8997 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0506 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0489 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.3999 estimate D2E/DX2 ! ! A20 A(3,10,19) 109.8995 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.7437 estimate D2E/DX2 ! ! A22 A(4,11,14) 112.5763 estimate D2E/DX2 ! ! A23 A(4,11,15) 111.0311 estimate D2E/DX2 ! ! A24 A(4,11,18) 113.3206 estimate D2E/DX2 ! ! A25 A(14,11,15) 109.4626 estimate D2E/DX2 ! ! A26 A(14,11,18) 108.9714 estimate D2E/DX2 ! ! A27 A(15,11,18) 100.8267 estimate D2E/DX2 ! ! A28 A(11,15,16) 117.4828 estimate D2E/DX2 ! ! A29 A(15,16,17) 109.5689 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2516 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7547 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6624 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1593 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6192 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7196 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4668 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1944 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.972 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2489 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.526 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2531 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8303 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9396 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3827 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8473 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.3508 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -96.8772 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -162.4508 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 81.3212 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.031 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.8418 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 177.7672 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -2.1056 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -73.8573 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 49.2669 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 161.9043 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 108.3881 estimate D2E/DX2 ! ! D29 D(5,4,11,15) -128.4877 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -15.8503 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7592 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.5796 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.1138 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.5474 estimate D2E/DX2 ! ! D35 D(4,11,15,16) -62.8958 estimate D2E/DX2 ! ! D36 D(14,11,15,16) 62.0018 estimate D2E/DX2 ! ! D37 D(18,11,15,16) 176.7499 estimate D2E/DX2 ! ! D38 D(11,15,16,17) -83.6475 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233905 -0.881431 0.049662 2 6 0 -1.960807 -1.440155 0.170788 3 6 0 -0.841080 -0.615640 0.374792 4 6 0 -1.015024 0.780854 0.434964 5 6 0 -2.295887 1.334015 0.309534 6 6 0 -3.404420 0.505582 0.125263 7 1 0 0.553754 -2.257573 0.192579 8 1 0 -4.097661 -1.527310 -0.102810 9 1 0 -1.837582 -2.520071 0.114813 10 6 0 0.501871 -1.217123 0.563928 11 6 0 0.190919 1.664281 0.583612 12 1 0 -2.428254 2.414543 0.353735 13 1 0 -4.399109 0.938172 0.035008 14 1 0 0.617794 1.632513 1.604555 15 8 0 1.654074 1.161635 -0.791678 16 16 0 2.323478 -0.374566 -0.684376 17 8 0 3.392997 -0.374920 0.316721 18 1 0 -0.001724 2.720360 0.306159 19 1 0 0.733866 -1.292061 1.649868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429396 1.405429 0.000000 4 C 2.799122 2.428410 1.408571 0.000000 5 C 2.419837 2.797776 2.433491 1.400832 0.000000 6 C 1.399498 2.423218 2.808935 2.425057 1.396103 7 H 4.032438 2.644175 2.162107 3.428098 4.586244 8 H 1.089257 2.156060 3.415343 3.888377 3.406405 9 H 2.153858 1.088364 2.165055 3.416900 3.886121 10 C 3.785919 2.503814 1.483601 2.511875 3.794795 11 C 4.300601 3.799720 2.511308 1.502278 2.523569 12 H 3.406608 3.887245 3.420756 2.161656 1.089502 13 H 2.160757 3.408840 3.897352 3.411267 2.157684 14 H 4.855223 4.259831 2.948698 2.181596 3.202455 15 O 5.364170 4.556646 3.277981 2.962049 4.104215 16 S 5.628520 4.496876 3.345801 3.705876 5.024504 17 O 6.651595 5.460700 4.241313 4.558558 5.940027 18 H 4.846203 4.600676 3.440658 2.192043 2.680513 19 H 4.297963 3.077478 2.136310 2.971798 4.227549 6 7 8 9 10 6 C 0.000000 7 H 4.827701 0.000000 8 H 2.159919 4.717648 0.000000 9 H 3.407296 2.406957 2.478082 0.000000 10 C 4.291765 1.105951 4.657945 2.715220 0.000000 11 C 3.805145 3.957966 5.389745 4.673691 2.898201 12 H 2.156208 5.544999 4.305062 4.975580 4.671061 13 H 1.088433 5.896479 2.487663 4.304327 5.380024 14 H 4.431307 4.138906 5.927486 5.048976 3.035913 15 O 5.182621 3.724306 6.386504 5.154450 2.970477 16 S 5.851410 2.728863 6.549662 4.749350 2.363561 17 O 6.856882 3.408973 7.590387 5.656979 3.021429 18 H 4.064026 5.010117 5.914952 5.555997 3.977917 19 H 4.762494 1.757369 5.144985 3.236780 1.112970 11 12 13 14 15 11 C 0.000000 12 H 2.734192 0.000000 13 H 4.679376 2.483048 0.000000 14 H 1.107048 3.384454 5.302349 0.000000 15 O 2.070000 4.421217 6.113459 2.652835 0.000000 16 S 3.211308 5.606761 6.887233 3.489546 1.679145 17 O 3.805638 6.455187 7.906991 3.659243 2.571654 18 H 1.108781 2.446188 4.752548 1.803620 2.525181 19 H 3.189303 5.041615 5.824873 2.927227 3.581697 16 17 18 19 16 S 0.000000 17 O 1.464946 0.000000 18 H 3.995784 4.594018 0.000000 19 H 2.969404 3.112782 4.294900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137457 -0.960687 -0.284615 2 6 0 -1.868711 -1.492717 -0.050411 3 6 0 -0.788551 -0.644926 0.249150 4 6 0 -0.995900 0.747700 0.290043 5 6 0 -2.271884 1.274003 0.050882 6 6 0 -3.342553 0.422545 -0.228027 7 1 0 0.650495 -2.257657 0.194807 8 1 0 -3.970918 -1.624514 -0.510792 9 1 0 -1.718777 -2.569885 -0.092433 10 6 0 0.544655 -1.218196 0.557363 11 6 0 0.173781 1.656135 0.541893 12 1 0 -2.429899 2.351582 0.080370 13 1 0 -4.334145 0.834283 -0.406638 14 1 0 0.509665 1.634115 1.596528 15 8 0 1.762413 1.182854 -0.697927 16 16 0 2.451328 -0.339005 -0.528013 17 8 0 3.428321 -0.316273 0.563332 18 1 0 -0.015435 2.707745 0.245737 19 1 0 0.681624 -1.287374 1.659705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2947127 0.5667910 0.4880909 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 328.9602321932 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) = 0.736965370720E-01 A.U. after 24 cycles NFock= 23 Conv=0.35D-08 -V/T= 1.0022 ********************************************************************** 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 -- -1.12567 -1.11196 -1.00592 -0.98789 -0.96074 Alpha occ. eigenvalues -- -0.89402 -0.84513 -0.78749 -0.75750 -0.72209 Alpha occ. eigenvalues -- -0.63379 -0.59578 -0.58144 -0.56077 -0.54296 Alpha occ. eigenvalues -- -0.53092 -0.51978 -0.51772 -0.49891 -0.48531 Alpha occ. eigenvalues -- -0.47026 -0.45989 -0.45052 -0.43024 -0.39552 Alpha occ. eigenvalues -- -0.37638 -0.37157 -0.35835 -0.31038 Alpha virt. eigenvalues -- -0.05340 -0.02013 0.00207 0.01534 0.03612 Alpha virt. eigenvalues -- 0.05213 0.08442 0.11576 0.13972 0.15927 Alpha virt. eigenvalues -- 0.16237 0.16800 0.16996 0.17452 0.17874 Alpha virt. eigenvalues -- 0.17964 0.19425 0.19812 0.20061 0.20833 Alpha virt. eigenvalues -- 0.21019 0.21578 0.21697 0.21980 0.21983 Alpha virt. eigenvalues -- 0.22313 0.24377 0.25921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051187 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.786575 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068852 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217516 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857364 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836656 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.608104 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.841720 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857813 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843415 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854670 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.688490 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.817703 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.650923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865800 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823890 Mulliken charges: 1 1 C -0.051187 2 C -0.269166 3 C 0.213425 4 C -0.207274 5 C -0.068852 6 C -0.217516 7 H 0.147118 8 H 0.142636 9 H 0.163344 10 C -0.608104 11 C 0.158280 12 H 0.142187 13 H 0.156585 14 H 0.145330 15 O -0.688490 16 S 1.182297 17 O -0.650923 18 H 0.134200 19 H 0.176110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091449 2 C -0.105822 3 C 0.213425 4 C -0.207274 5 C 0.073335 6 C -0.060931 10 C -0.284875 11 C 0.437810 15 O -0.688490 16 S 1.182297 17 O -0.650923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6160 Y= -0.1403 Z= -0.6702 Tot= 4.6665 N-N= 3.289602321932D+02 E-N=-5.874567705873D+02 KE=-3.373845412320D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006160256 -0.006947216 0.000263839 2 6 -0.010919427 -0.001429189 -0.004009319 3 6 0.036611543 -0.004538065 0.001413151 4 6 0.043300774 0.012073559 -0.007364763 5 6 -0.009120283 0.002052939 -0.005540836 6 6 0.003167293 0.009091679 0.001970562 7 1 0.003318441 0.010491368 0.000008350 8 1 -0.000447328 -0.000221503 0.000090130 9 1 0.000382310 -0.000020566 -0.000000715 10 6 0.008236863 -0.007231868 -0.015659045 11 6 -0.009805965 -0.010431905 -0.016191133 12 1 -0.000449887 0.000282362 -0.000122965 13 1 0.000167756 0.000040815 0.000339143 14 1 0.017629387 -0.010814462 -0.018878209 15 8 -0.036345023 -0.032229907 0.050775188 16 16 -0.066631478 0.045833513 0.051841991 17 8 -0.010146018 -0.006416230 -0.011094584 18 1 0.013874345 -0.011308490 -0.011470908 19 1 0.011016442 0.011723165 -0.016369876 ------------------------------------------------------------------- Cartesian Forces: Max 0.066631478 RMS 0.019206471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090555491 RMS 0.016856121 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00983 0.01235 0.01541 0.01572 Eigenvalues --- 0.01819 0.02072 0.02088 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02505 0.05516 0.06841 Eigenvalues --- 0.07793 0.11679 0.13936 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22466 0.23178 0.24479 0.24988 0.24990 Eigenvalues --- 0.25000 0.31970 0.32288 0.32729 0.32915 Eigenvalues --- 0.33032 0.34087 0.34870 0.34899 0.34994 Eigenvalues --- 0.35002 0.38521 0.41071 0.41526 0.44719 Eigenvalues --- 0.45319 0.45848 0.46191 0.895641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.67732012D-02 EMin= 2.86939511D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.07133880 RMS(Int)= 0.00523969 Iteration 2 RMS(Cart)= 0.00631406 RMS(Int)= 0.00194776 Iteration 3 RMS(Cart)= 0.00003710 RMS(Int)= 0.00194751 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00194751 Iteration 1 RMS(Cart)= 0.00020034 RMS(Int)= 0.00002667 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00002722 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 -0.00548 0.00000 -0.00930 -0.00915 2.62810 R2 2.64467 0.00398 0.00000 0.00542 0.00562 2.65029 R3 2.05840 0.00047 0.00000 0.00098 0.00098 2.05938 R4 2.65588 0.00811 0.00000 0.01403 0.01398 2.66986 R5 2.05671 0.00006 0.00000 0.00013 0.00013 2.05684 R6 2.66181 0.01751 0.00000 0.03041 0.02986 2.69168 R7 2.80360 -0.02092 0.00000 -0.04402 -0.04364 2.75996 R8 2.64719 0.00791 0.00000 0.01344 0.01330 2.66049 R9 2.83889 -0.03402 0.00000 -0.07610 -0.07689 2.76201 R10 2.63825 -0.00702 0.00000 -0.01186 -0.01180 2.62645 R11 2.05886 0.00033 0.00000 0.00068 0.00068 2.05955 R12 2.05684 -0.00017 0.00000 -0.00034 -0.00034 2.05650 R13 2.08994 -0.00972 0.00000 -0.02114 -0.02114 2.06881 R14 4.46648 -0.06421 0.00000 0.00000 0.00000 4.46648 R15 2.10321 -0.01447 0.00000 -0.03210 -0.03210 2.07111 R16 2.09202 -0.01030 0.00000 -0.02248 -0.02248 2.06954 R17 3.91173 -0.09056 0.00000 0.00000 0.00000 3.91173 R18 2.09529 -0.01031 0.00000 -0.02261 -0.02261 2.07268 R19 3.17312 -0.06745 0.00000 -0.12806 -0.12788 3.04525 R20 2.76835 -0.01499 0.00000 -0.01305 -0.01305 2.75530 A1 2.09814 0.00179 0.00000 0.00192 0.00197 2.10012 A2 2.09225 -0.00080 0.00000 -0.00060 -0.00063 2.09162 A3 2.09279 -0.00098 0.00000 -0.00132 -0.00134 2.09145 A4 2.09962 0.00412 0.00000 0.01220 0.01199 2.11161 A5 2.08986 -0.00167 0.00000 -0.00456 -0.00445 2.08541 A6 2.09367 -0.00245 0.00000 -0.00763 -0.00752 2.08614 A7 2.08225 -0.00697 0.00000 -0.01676 -0.01672 2.06554 A8 2.09652 -0.01359 0.00000 -0.03855 -0.03764 2.05888 A9 2.10398 0.02056 0.00000 0.05518 0.05423 2.15821 A10 2.09507 -0.00262 0.00000 -0.00425 -0.00372 2.09135 A11 2.08072 0.02188 0.00000 0.05850 0.05621 2.13694 A12 2.10673 -0.01920 0.00000 -0.05345 -0.05193 2.05480 A13 2.09846 0.00303 0.00000 0.00864 0.00822 2.10669 A14 2.09334 -0.00108 0.00000 -0.00257 -0.00241 2.09093 A15 2.09138 -0.00195 0.00000 -0.00604 -0.00587 2.08551 A16 2.09264 0.00066 0.00000 -0.00167 -0.00171 2.09093 A17 2.09528 -0.00019 0.00000 0.00141 0.00143 2.09671 A18 2.09525 -0.00047 0.00000 0.00028 0.00030 2.09554 A19 1.96175 0.00644 0.00000 0.04509 0.04067 2.00242 A20 1.91811 0.01896 0.00000 0.09576 0.09136 2.00947 A21 1.82812 0.00182 0.00000 0.04718 0.04017 1.86830 A22 1.96483 0.01448 0.00000 0.07192 0.06650 2.03133 A23 1.93786 -0.00577 0.00000 -0.03702 -0.03848 1.89938 A24 1.97782 0.01044 0.00000 0.05931 0.05467 2.03249 A25 1.91048 -0.01559 0.00000 -0.09428 -0.09259 1.81789 A26 1.90191 0.00469 0.00000 0.05576 0.04660 1.94851 A27 1.75976 -0.01192 0.00000 -0.07584 -0.07339 1.68637 A28 2.05046 -0.02639 0.00000 -0.07431 -0.07704 1.97342 A29 1.91234 0.01803 0.00000 0.04984 0.04984 1.96217 D1 0.00439 0.00013 0.00000 0.00083 0.00096 0.00536 D2 3.13731 0.00032 0.00000 0.00234 0.00248 3.13979 D3 -3.13570 0.00010 0.00000 0.00112 0.00114 -3.13456 D4 -0.00278 0.00030 0.00000 0.00263 0.00265 -0.00013 D5 0.01081 -0.00015 0.00000 -0.00164 -0.00168 0.00913 D6 -3.13670 0.00021 0.00000 0.00254 0.00238 -3.13432 D7 -3.13229 -0.00013 0.00000 -0.00193 -0.00185 -3.13414 D8 0.00339 0.00024 0.00000 0.00225 0.00221 0.00560 D9 -0.01696 0.00047 0.00000 0.00528 0.00520 -0.01176 D10 3.09358 0.00045 0.00000 0.00164 0.00187 3.09545 D11 3.13332 0.00027 0.00000 0.00375 0.00367 3.13700 D12 -0.03932 0.00025 0.00000 0.00011 0.00035 -0.03898 D13 0.01449 -0.00094 0.00000 -0.01044 -0.01051 0.00398 D14 -3.08818 -0.00234 0.00000 -0.03293 -0.03361 -3.12179 D15 -3.09591 -0.00029 0.00000 -0.00507 -0.00521 -3.10113 D16 0.08460 -0.00170 0.00000 -0.02756 -0.02831 0.05629 D17 0.33773 0.00380 0.00000 -0.00498 -0.00256 0.33517 D18 -1.69083 -0.01445 0.00000 -0.15192 -0.15444 -1.84527 D19 -2.83530 0.00328 0.00000 -0.00999 -0.00747 -2.84277 D20 1.41932 -0.01498 0.00000 -0.15693 -0.15935 1.25997 D21 0.00054 0.00079 0.00000 0.00946 0.00977 0.01032 D22 -3.13883 -0.00039 0.00000 -0.00393 -0.00362 3.14073 D23 3.10262 0.00315 0.00000 0.03484 0.03420 3.13682 D24 -0.03675 0.00197 0.00000 0.02145 0.02080 -0.01595 D25 -1.28905 0.01674 0.00000 0.13950 0.14279 -1.14627 D26 0.85987 0.00264 0.00000 0.04121 0.03996 0.89983 D27 2.82576 -0.00956 0.00000 -0.04081 -0.04444 2.78132 D28 1.89173 0.01494 0.00000 0.11571 0.11911 2.01083 D29 -2.24253 0.00084 0.00000 0.01742 0.01628 -2.22625 D30 -0.27664 -0.01136 0.00000 -0.06460 -0.06812 -0.34476 D31 -0.01325 -0.00028 0.00000 -0.00347 -0.00369 -0.01694 D32 3.13426 -0.00064 0.00000 -0.00766 -0.00775 3.12651 D33 3.12613 0.00090 0.00000 0.00991 0.00967 3.13580 D34 -0.00955 0.00054 0.00000 0.00572 0.00561 -0.00394 D35 -1.09774 -0.00109 0.00000 -0.01109 -0.01064 -1.10838 D36 1.08214 0.00225 0.00000 -0.01240 -0.01290 1.06924 D37 3.08487 -0.00399 0.00000 -0.02111 -0.01998 3.06489 D38 -1.45992 0.00106 0.00000 0.01390 0.01390 -1.44603 Item Value Threshold Converged? Maximum Force 0.067432 0.000450 NO RMS Force 0.012075 0.000300 NO Maximum Displacement 0.228824 0.001800 NO RMS Displacement 0.073181 0.001200 NO Predicted change in Energy=-2.714719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221512 -0.873917 0.055175 2 6 0 -1.961296 -1.448835 0.179475 3 6 0 -0.813071 -0.649186 0.374985 4 6 0 -0.974735 0.765011 0.427460 5 6 0 -2.257514 1.328712 0.290301 6 6 0 -3.373574 0.518963 0.115887 7 1 0 0.494606 -2.360964 0.204128 8 1 0 -4.095444 -1.508895 -0.088559 9 1 0 -1.859299 -2.531439 0.131994 10 6 0 0.469187 -1.324578 0.555935 11 6 0 0.153928 1.677180 0.601568 12 1 0 -2.380871 2.410796 0.331322 13 1 0 -4.362015 0.965082 0.025031 14 1 0 0.681511 1.621387 1.559639 15 8 0 1.604644 1.220504 -0.802630 16 16 0 2.222247 -0.256073 -0.615175 17 8 0 3.275802 -0.294540 0.392014 18 1 0 -0.004255 2.715877 0.286785 19 1 0 0.854954 -1.323980 1.581781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390729 0.000000 3 C 2.439952 1.412828 0.000000 4 C 2.805831 2.436373 1.424374 0.000000 5 C 2.415813 2.795496 2.450646 1.407868 0.000000 6 C 1.402471 2.422974 2.826283 2.431469 1.389857 7 H 4.005375 2.619932 2.160879 3.461294 4.603835 8 H 1.089777 2.151752 3.424608 3.895606 3.401990 9 H 2.146835 1.088434 2.167144 3.425833 3.883864 10 C 3.751681 2.462602 1.460508 2.543186 3.813844 11 C 4.266173 3.797934 2.529507 1.461590 2.456292 12 H 3.401804 3.885338 3.438515 2.166811 1.089864 13 H 2.164157 3.407976 3.914502 3.416964 2.152097 14 H 4.870682 4.279666 2.965246 2.181367 3.214769 15 O 5.330498 4.561341 3.275342 2.893751 4.015280 16 S 5.519566 4.422238 3.216849 3.514313 4.837323 17 O 6.531786 5.367008 4.104260 4.380750 5.767398 18 H 4.826076 4.602863 3.462024 2.183460 2.646018 19 H 4.376146 3.148541 2.166567 3.007341 4.288607 6 7 8 9 10 6 C 0.000000 7 H 4.823337 0.000000 8 H 2.162199 4.677633 0.000000 9 H 3.405619 2.361173 2.468721 0.000000 10 C 4.284751 1.094765 4.613588 2.656706 0.000000 11 C 3.744412 4.071931 5.355792 4.688929 3.018612 12 H 2.147301 5.572633 4.298841 4.973676 4.703859 13 H 1.088252 5.889094 2.490889 4.301242 5.372607 14 H 4.443362 4.210874 5.944285 5.073445 3.119489 15 O 5.110625 3.882352 6.360072 5.191291 3.100388 16 S 5.696345 2.843689 6.462206 4.732291 2.363561 17 O 6.704643 3.469937 7.486046 5.607191 2.994151 18 H 4.025909 5.101961 5.892996 5.567717 4.076992 19 H 4.840013 1.761565 5.227874 3.305602 1.095982 11 12 13 14 15 11 C 0.000000 12 H 2.652627 0.000000 13 H 4.607952 2.471605 0.000000 14 H 1.095152 3.392655 5.312524 0.000000 15 O 2.070000 4.311261 6.029202 2.567722 0.000000 16 S 3.081537 5.403401 6.727079 3.260144 1.611476 17 O 3.698336 6.270604 7.749682 3.429938 2.552509 18 H 1.096814 2.396531 4.703602 1.813378 2.451840 19 H 3.234071 5.097329 5.905933 2.950553 3.566770 16 17 18 19 16 S 0.000000 17 O 1.458042 0.000000 18 H 3.821430 4.453365 0.000000 19 H 2.799381 2.887179 4.328475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123315 -0.894863 -0.281143 2 6 0 -1.878178 -1.478734 -0.074128 3 6 0 -0.745944 -0.689565 0.228097 4 6 0 -0.906807 0.723778 0.301763 5 6 0 -2.173484 1.296849 0.079930 6 6 0 -3.275304 0.496928 -0.199037 7 1 0 0.565723 -2.403238 0.117399 8 1 0 -3.985549 -1.521976 -0.506745 9 1 0 -1.776167 -2.560404 -0.139479 10 6 0 0.516501 -1.375324 0.490870 11 6 0 0.207919 1.626034 0.583839 12 1 0 -2.296297 2.378257 0.137188 13 1 0 -4.252444 0.949914 -0.354906 14 1 0 0.660040 1.545073 1.578017 15 8 0 1.760970 1.195482 -0.715220 16 16 0 2.357764 -0.288120 -0.516184 17 8 0 3.330570 -0.355501 0.567788 18 1 0 0.077628 2.672630 0.282736 19 1 0 0.822187 -1.400813 1.543051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2625151 0.5939314 0.5056911 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 330.8529971192 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.015643 -0.002168 0.006407 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.448860649866E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-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 6 0.007266390 -0.009877008 -0.000109525 2 6 -0.014398021 0.000145155 -0.007042733 3 6 0.027012702 -0.000974757 0.007088896 4 6 0.032472041 0.000951159 -0.003087556 5 6 -0.013971467 -0.000475948 -0.007234423 6 6 0.003185570 0.011346327 0.001699259 7 1 0.004444925 0.007769867 -0.002312817 8 1 -0.000647014 -0.000003460 0.000354249 9 1 0.000594215 -0.000387608 0.000232263 10 6 0.011337922 0.019125174 -0.013368151 11 6 0.005666863 -0.010679476 -0.018884152 12 1 0.000103444 0.000572666 -0.000299380 13 1 -0.000212628 -0.000355020 0.000303853 14 1 0.014316560 -0.008288217 -0.013881036 15 8 -0.036539758 -0.029793460 0.051043030 16 16 -0.046427669 0.023151401 0.027586428 17 8 -0.007428864 -0.004818616 -0.005420701 18 1 0.007893315 -0.005554395 -0.006973063 19 1 0.005331474 0.008146217 -0.009694441 ------------------------------------------------------------------- Cartesian Forces: Max 0.051043030 RMS 0.015154796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067801356 RMS 0.012263490 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.88D-02 DEPred=-2.71D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2782D+00 Trust test= 1.06D+00 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.01044 0.01183 0.01535 0.01566 Eigenvalues --- 0.01861 0.02071 0.02086 0.02104 0.02117 Eigenvalues --- 0.02118 0.02128 0.02325 0.03931 0.05439 Eigenvalues --- 0.08148 0.11437 0.13609 0.15798 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.21652 Eigenvalues --- 0.22008 0.22574 0.23271 0.24486 0.24991 Eigenvalues --- 0.26711 0.32209 0.32504 0.32646 0.32873 Eigenvalues --- 0.33069 0.34869 0.34898 0.34994 0.35001 Eigenvalues --- 0.35307 0.37087 0.41512 0.42587 0.45176 Eigenvalues --- 0.45759 0.46092 0.51824 0.892431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.29612604D-02 EMin= 3.00256363D-03 Quartic linear search produced a step of 1.25408. Iteration 1 RMS(Cart)= 0.15073203 RMS(Int)= 0.04109064 Iteration 2 RMS(Cart)= 0.06482326 RMS(Int)= 0.01376414 Iteration 3 RMS(Cart)= 0.00339185 RMS(Int)= 0.01351464 Iteration 4 RMS(Cart)= 0.00010386 RMS(Int)= 0.01351458 Iteration 5 RMS(Cart)= 0.00000419 RMS(Int)= 0.01351458 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.01351458 Iteration 1 RMS(Cart)= 0.00152472 RMS(Int)= 0.00023509 Iteration 2 RMS(Cart)= 0.00008779 RMS(Int)= 0.00024136 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00024209 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00024213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62810 -0.00582 -0.01148 -0.01658 -0.02722 2.60087 R2 2.65029 0.00778 0.00704 0.02707 0.03535 2.68564 R3 2.05938 0.00047 0.00123 0.00175 0.00298 2.06236 R4 2.66986 0.00910 0.01753 0.02724 0.04441 2.71427 R5 2.05684 0.00043 0.00017 0.00202 0.00218 2.05902 R6 2.69168 -0.00643 0.03745 -0.04342 -0.01006 2.68162 R7 2.75996 -0.02230 -0.05473 -0.08462 -0.13800 2.62196 R8 2.66049 0.01073 0.01668 0.03343 0.04927 2.70976 R9 2.76201 -0.02182 -0.09642 -0.07335 -0.17449 2.58751 R10 2.62645 -0.00554 -0.01480 -0.01395 -0.02834 2.59811 R11 2.05955 0.00055 0.00086 0.00227 0.00313 2.06267 R12 2.05650 0.00002 -0.00043 0.00030 -0.00013 2.05637 R13 2.06881 -0.00651 -0.02651 -0.02129 -0.04780 2.02100 R14 4.46648 -0.05645 0.00000 0.00000 0.00000 4.46648 R15 2.07111 -0.00719 -0.04026 -0.01933 -0.05959 2.01152 R16 2.06954 -0.00482 -0.02819 -0.01201 -0.04021 2.02933 R17 3.91173 -0.06780 0.00000 0.00000 0.00000 3.91173 R18 2.07268 -0.00440 -0.02836 -0.00986 -0.03822 2.03446 R19 3.04525 -0.04545 -0.16037 -0.13000 -0.28845 2.75680 R20 2.75530 -0.00899 -0.01636 -0.01109 -0.02745 2.72785 A1 2.10012 0.00047 0.00248 0.00208 0.00481 2.10492 A2 2.09162 0.00014 -0.00079 0.00228 0.00134 2.09296 A3 2.09145 -0.00061 -0.00168 -0.00438 -0.00620 2.08525 A4 2.11161 0.00021 0.01504 -0.00710 0.00654 2.11815 A5 2.08541 0.00049 -0.00559 0.00819 0.00322 2.08863 A6 2.08614 -0.00070 -0.00944 -0.00125 -0.01013 2.07602 A7 2.06554 -0.00028 -0.02096 0.00752 -0.01331 2.05223 A8 2.05888 0.00691 -0.04721 0.07036 0.02875 2.08763 A9 2.15821 -0.00663 0.06801 -0.07749 -0.01518 2.14303 A10 2.09135 -0.00001 -0.00467 0.00468 0.00308 2.09443 A11 2.13694 -0.00309 0.07050 -0.06100 -0.00312 2.13381 A12 2.05480 0.00310 -0.06512 0.05601 0.00010 2.05490 A13 2.10669 -0.00014 0.01031 -0.00676 0.00122 2.10791 A14 2.09093 -0.00006 -0.00302 0.00116 -0.00076 2.09017 A15 2.08551 0.00020 -0.00736 0.00568 -0.00058 2.08493 A16 2.09093 -0.00027 -0.00215 -0.00085 -0.00319 2.08774 A17 2.09671 -0.00025 0.00180 -0.00358 -0.00170 2.09501 A18 2.09554 0.00053 0.00037 0.00441 0.00487 2.10041 A19 2.00242 0.00720 0.05101 0.08174 0.09262 2.09505 A20 2.00947 0.00727 0.11458 0.05372 0.12847 2.13794 A21 1.86830 0.00149 0.05038 0.06089 0.06588 1.93417 A22 2.03133 0.00915 0.08340 0.07158 0.10604 2.13737 A23 1.89938 -0.00607 -0.04826 -0.06894 -0.12177 1.77760 A24 2.03249 0.00600 0.06857 0.05501 0.07858 2.11108 A25 1.81789 -0.00909 -0.11612 -0.08951 -0.19048 1.62741 A26 1.94851 0.00162 0.05844 0.05273 0.05381 2.00232 A27 1.68637 -0.00794 -0.09204 -0.08372 -0.15263 1.53373 A28 1.97342 0.01149 -0.09662 0.10786 -0.00878 1.96464 A29 1.96217 0.01301 0.06250 0.05612 0.11862 2.08079 D1 0.00536 0.00037 0.00121 0.01188 0.01382 0.01918 D2 3.13979 -0.00052 0.00310 -0.01385 -0.00947 3.13032 D3 -3.13456 0.00077 0.00142 0.02165 0.02302 -3.11154 D4 -0.00013 -0.00012 0.00332 -0.00408 -0.00027 -0.00040 D5 0.00913 0.00047 -0.00210 0.01395 0.01132 0.02045 D6 -3.13432 0.00019 0.00299 0.00277 0.00508 -3.12923 D7 -3.13414 0.00008 -0.00232 0.00419 0.00217 -3.13197 D8 0.00560 -0.00020 0.00277 -0.00699 -0.00407 0.00153 D9 -0.01176 -0.00106 0.00652 -0.03507 -0.02807 -0.03983 D10 3.09545 -0.00103 0.00235 -0.02425 -0.01917 3.07628 D11 3.13700 -0.00018 0.00461 -0.00937 -0.00500 3.13200 D12 -0.03898 -0.00015 0.00043 0.00145 0.00390 -0.03508 D13 0.00398 0.00095 -0.01318 0.03305 0.01819 0.02217 D14 -3.12179 0.00105 -0.04215 0.05569 0.01247 -3.10931 D15 -3.10113 0.00062 -0.00654 0.01831 0.00805 -3.09307 D16 0.05629 0.00072 -0.03551 0.04096 0.00234 0.05863 D17 0.33517 0.00486 -0.00321 0.06354 0.06843 0.40361 D18 -1.84527 -0.01016 -0.19368 -0.14367 -0.34763 -2.19289 D19 -2.84277 0.00504 -0.00937 0.07701 0.07792 -2.76485 D20 1.25997 -0.00997 -0.19984 -0.13020 -0.33814 0.92183 D21 0.01032 -0.00014 0.01226 -0.00816 0.00593 0.01624 D22 3.14073 -0.00010 -0.00454 0.00076 -0.00257 3.13816 D23 3.13682 -0.00029 0.04289 -0.03078 0.01136 -3.13501 D24 -0.01595 -0.00024 0.02608 -0.02186 0.00285 -0.01310 D25 -1.14627 0.01485 0.17907 0.24619 0.43683 -0.70944 D26 0.89983 0.00454 0.05012 0.12623 0.16491 1.06475 D27 2.78132 -0.00596 -0.05573 0.00807 -0.06399 2.71733 D28 2.01083 0.01497 0.14937 0.26880 0.43122 2.44205 D29 -2.22625 0.00467 0.02042 0.14884 0.15930 -2.06695 D30 -0.34476 -0.00584 -0.08543 0.03068 -0.06961 -0.41437 D31 -0.01694 -0.00057 -0.00463 -0.01560 -0.02097 -0.03790 D32 3.12651 -0.00029 -0.00972 -0.00442 -0.01470 3.11181 D33 3.13580 -0.00061 0.01213 -0.02446 -0.01249 3.12331 D34 -0.00394 -0.00033 0.00704 -0.01328 -0.00622 -0.01016 D35 -1.10838 0.00029 -0.01334 0.05004 0.03742 -1.07095 D36 1.06924 0.00250 -0.01618 0.04479 0.02644 1.09567 D37 3.06489 -0.00060 -0.02506 0.05146 0.03186 3.09674 D38 -1.44603 0.00555 0.01743 0.17045 0.18788 -1.25814 Item Value Threshold Converged? Maximum Force 0.045478 0.000450 NO RMS Force 0.007897 0.000300 NO Maximum Displacement 0.896253 0.001800 NO RMS Displacement 0.208928 0.001200 NO Predicted change in Energy=-3.736511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140060 -0.881850 -0.033977 2 6 0 -1.901532 -1.445777 0.171693 3 6 0 -0.754691 -0.638411 0.481459 4 6 0 -0.932769 0.768907 0.519571 5 6 0 -2.228723 1.334373 0.280945 6 6 0 -3.313569 0.527128 0.032526 7 1 0 0.656325 -2.237312 0.397978 8 1 0 -4.001164 -1.519812 -0.240278 9 1 0 -1.787857 -2.528521 0.127592 10 6 0 0.459579 -1.249870 0.758550 11 6 0 0.102331 1.630073 0.768200 12 1 0 -2.361852 2.417226 0.314408 13 1 0 -4.299165 0.962349 -0.120212 14 1 0 0.854197 1.429179 1.508165 15 8 0 1.379863 1.225862 -0.809591 16 16 0 1.846536 -0.156313 -0.812088 17 8 0 2.801526 -0.579443 0.184251 18 1 0 0.067985 2.650465 0.426640 19 1 0 1.006333 -1.057150 1.651283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376323 0.000000 3 C 2.452534 1.436329 0.000000 4 C 2.811325 2.442202 1.419052 0.000000 5 C 2.416889 2.801468 2.470800 1.433943 0.000000 6 C 1.421178 2.430138 2.847434 2.442106 1.374863 7 H 4.054183 2.687074 2.134108 3.402552 4.592835 8 H 1.091355 2.140947 3.440547 3.902647 3.399940 9 H 2.136840 1.089588 2.182927 3.428974 3.890994 10 C 3.704178 2.440825 1.387484 2.463981 3.759439 11 C 4.179275 3.719159 2.441869 1.369253 2.399723 12 H 3.407474 3.892949 3.456558 2.191193 1.091519 13 H 2.179915 3.410707 3.935447 3.432108 2.141509 14 H 4.865505 4.200663 2.813818 2.146281 3.319556 15 O 5.047151 4.343746 3.114265 2.706243 3.771331 16 S 5.098823 4.083939 2.944837 3.217745 4.474886 17 O 5.953277 4.782201 3.569101 3.984400 5.382884 18 H 4.793847 4.552274 3.390650 2.133168 2.651074 19 H 4.479219 3.285711 2.155235 2.894024 4.250035 6 7 8 9 10 6 C 0.000000 7 H 4.851365 0.000000 8 H 2.176505 4.755458 0.000000 9 H 3.416699 2.476275 2.459990 0.000000 10 C 4.233377 1.069469 4.579165 2.661584 0.000000 11 C 3.664162 3.924365 5.270434 4.612710 2.902032 12 H 2.134875 5.548072 4.300615 4.982448 4.648153 13 H 1.088184 5.921422 2.502867 4.307464 5.320881 14 H 4.512370 3.835991 5.943747 4.954778 2.809795 15 O 4.819305 3.738356 6.067808 5.000816 3.071683 16 S 5.273249 2.685408 6.031724 4.440629 2.363561 17 O 6.216262 2.719576 6.880487 4.986437 2.502800 18 H 4.012330 4.923142 5.864637 5.509581 3.933970 19 H 4.877691 1.756719 5.372810 3.506290 1.064450 11 12 13 14 15 11 C 0.000000 12 H 2.626354 0.000000 13 H 4.539637 2.461452 0.000000 14 H 1.073875 3.569910 5.424637 0.000000 15 O 2.070000 4.084502 5.726783 2.385301 0.000000 16 S 2.954782 5.059904 6.284882 2.980285 1.458834 17 O 3.536751 5.971385 7.272526 3.095061 2.503592 18 H 1.076589 2.443584 4.713893 1.810902 2.297561 19 H 2.969549 5.020278 5.946838 2.495087 3.377510 16 17 18 19 16 S 0.000000 17 O 1.443516 0.000000 18 H 3.546222 4.238314 0.000000 19 H 2.754206 2.367087 4.015801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914009 -0.935344 -0.394472 2 6 0 -1.695544 -1.496378 -0.086497 3 6 0 -0.592837 -0.690865 0.358728 4 6 0 -0.788526 0.713158 0.423027 5 6 0 -2.060949 1.276358 0.076710 6 6 0 -3.107933 0.469463 -0.301434 7 1 0 0.836290 -2.275790 0.363722 8 1 0 -3.744201 -1.572739 -0.703610 9 1 0 -1.566769 -2.576287 -0.152946 10 6 0 0.595032 -1.301867 0.733901 11 6 0 0.208365 1.573570 0.798200 12 1 0 -2.208050 2.356572 0.130681 13 1 0 -4.078486 0.902038 -0.536064 14 1 0 0.886683 1.354686 1.601433 15 8 0 1.637604 1.229490 -0.659121 16 16 0 2.116769 -0.148406 -0.659032 17 8 0 2.974606 -0.596102 0.412145 18 1 0 0.196737 2.604082 0.486824 19 1 0 1.050225 -1.133754 1.681314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619317 0.6839303 0.5803301 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 338.7689072694 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.016006 -0.005368 -0.003956 Ang= -1.99 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) = 0.224342797397E-01 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012509004 -0.017445927 0.001344964 2 6 -0.022348851 -0.001699586 -0.014777607 3 6 0.005078022 -0.019152467 0.014165244 4 6 -0.007382955 0.011154952 0.005172178 5 6 -0.025575491 -0.004531515 -0.013036557 6 6 0.007587998 0.018856372 0.001384347 7 1 -0.000610053 -0.009864236 0.002357200 8 1 -0.000481407 0.001316641 0.000654641 9 1 0.001480769 0.000505331 0.000523302 10 6 -0.013464392 0.001269549 -0.018097071 11 6 0.018213662 0.012751185 -0.004279394 12 1 0.002272599 -0.000539057 0.000582090 13 1 -0.000417756 -0.001660524 0.000447943 14 1 0.011486748 -0.004023542 -0.003239244 15 8 -0.017776053 0.009565867 0.009306337 16 16 0.000565047 -0.015656835 0.025546597 17 8 0.017369343 0.000791737 -0.010814427 18 1 -0.000786357 0.007758006 0.002218107 19 1 0.012280124 0.010604047 0.000541351 ------------------------------------------------------------------- Cartesian Forces: Max 0.025575491 RMS 0.010826912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047212453 RMS 0.010480206 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.25D-02 DEPred=-3.74D-02 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0237D+00 Trust test= 6.01D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00847 0.01201 0.01503 0.01569 Eigenvalues --- 0.01892 0.02073 0.02088 0.02104 0.02117 Eigenvalues --- 0.02119 0.02129 0.02262 0.03891 0.06266 Eigenvalues --- 0.10395 0.11562 0.12770 0.15881 0.15994 Eigenvalues --- 0.15998 0.16000 0.16038 0.16096 0.21230 Eigenvalues --- 0.21997 0.22663 0.23316 0.24594 0.25027 Eigenvalues --- 0.29093 0.32201 0.32638 0.32853 0.32953 Eigenvalues --- 0.34040 0.34874 0.34900 0.34990 0.34999 Eigenvalues --- 0.35065 0.37486 0.41532 0.43603 0.45674 Eigenvalues --- 0.46000 0.48326 0.53158 0.892471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.41520066D-02 EMin= 2.14755008D-03 Quartic linear search produced a step of -0.18151. Iteration 1 RMS(Cart)= 0.14075003 RMS(Int)= 0.03042269 Iteration 2 RMS(Cart)= 0.05451573 RMS(Int)= 0.00653830 Iteration 3 RMS(Cart)= 0.00826392 RMS(Int)= 0.00189892 Iteration 4 RMS(Cart)= 0.00013317 RMS(Int)= 0.00189731 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00189731 Iteration 1 RMS(Cart)= 0.00070172 RMS(Int)= 0.00009488 Iteration 2 RMS(Cart)= 0.00003733 RMS(Int)= 0.00009724 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00009749 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60087 -0.01278 0.00494 -0.03430 -0.02896 2.57191 R2 2.68564 0.01151 -0.00642 0.03761 0.03174 2.71738 R3 2.06236 -0.00051 -0.00054 0.00133 0.00079 2.06315 R4 2.71427 0.01314 -0.00806 0.04685 0.03869 2.75295 R5 2.05902 -0.00037 -0.00040 0.00121 0.00081 2.05983 R6 2.68162 0.02181 0.00183 0.00945 0.00952 2.69114 R7 2.62196 -0.00526 0.02505 -0.10448 -0.07830 2.54366 R8 2.70976 0.01632 -0.00894 0.05510 0.04575 2.75551 R9 2.58751 0.03162 0.03167 -0.05879 -0.02950 2.55801 R10 2.59811 -0.00942 0.00514 -0.02998 -0.02468 2.57343 R11 2.06267 -0.00079 -0.00057 0.00116 0.00060 2.06327 R12 2.05637 -0.00035 0.00002 -0.00046 -0.00044 2.05593 R13 2.02100 0.00820 0.00868 -0.01853 -0.00986 2.01115 R14 4.46648 0.00129 0.00000 0.00000 0.00000 4.46648 R15 2.01152 0.00868 0.01082 -0.02285 -0.01203 1.99949 R16 2.02933 0.00656 0.00730 -0.01424 -0.00694 2.02239 R17 3.91173 -0.01820 0.00000 0.00000 0.00000 3.91173 R18 2.03446 0.00667 0.00694 -0.01236 -0.00542 2.02904 R19 2.75680 0.02012 0.05236 -0.16273 -0.11003 2.64677 R20 2.72785 0.00379 0.00498 -0.01594 -0.01096 2.71689 A1 2.10492 0.00181 -0.00087 0.00257 0.00180 2.10673 A2 2.09296 0.00044 -0.00024 0.00509 0.00478 2.09774 A3 2.08525 -0.00224 0.00113 -0.00759 -0.00653 2.07872 A4 2.11815 0.00084 -0.00119 0.00347 0.00182 2.11997 A5 2.08863 0.00133 -0.00058 0.00736 0.00706 2.09568 A6 2.07602 -0.00214 0.00184 -0.01089 -0.00882 2.06720 A7 2.05223 0.00109 0.00242 0.00042 0.00258 2.05481 A8 2.08763 0.00290 -0.00522 0.03418 0.03090 2.11852 A9 2.14303 -0.00382 0.00276 -0.03322 -0.03366 2.10937 A10 2.09443 -0.01113 -0.00056 -0.01843 -0.01737 2.07705 A11 2.13381 0.01175 0.00057 0.01327 0.00739 2.14121 A12 2.05490 -0.00065 -0.00002 0.00495 0.00947 2.06437 A13 2.10791 0.00389 -0.00022 0.00910 0.00771 2.11562 A14 2.09017 -0.00429 0.00014 -0.01169 -0.01101 2.07917 A15 2.08493 0.00036 0.00010 0.00231 0.00294 2.08788 A16 2.08774 0.00349 0.00058 0.00213 0.00257 2.09031 A17 2.09501 -0.00341 0.00031 -0.00826 -0.00788 2.08713 A18 2.10041 -0.00007 -0.00088 0.00612 0.00531 2.10572 A19 2.09505 0.00009 -0.01681 0.04393 0.02733 2.12238 A20 2.13794 0.00330 -0.02332 0.06136 0.03826 2.17620 A21 1.93417 -0.00037 -0.01196 0.01492 0.00319 1.93736 A22 2.13737 0.01562 -0.01925 0.09210 0.07354 2.21090 A23 1.77760 -0.00131 0.02210 -0.05156 -0.03739 1.74021 A24 2.11108 -0.01314 -0.01426 -0.02084 -0.03140 2.07968 A25 1.62741 -0.01587 0.03457 -0.14947 -0.11172 1.51569 A26 2.00232 -0.00147 -0.00977 -0.00512 -0.01282 1.98951 A27 1.53373 0.01279 0.02770 -0.04838 -0.01741 1.51633 A28 1.96464 0.01012 0.00159 0.06590 0.06010 2.02474 A29 2.08079 0.00929 -0.02153 0.09267 0.07114 2.15193 D1 0.01918 0.00206 -0.00251 0.02160 0.01952 0.03869 D2 3.13032 0.00344 0.00172 0.01898 0.02168 -3.13119 D3 -3.11154 0.00029 -0.00418 0.01383 0.00950 -3.10204 D4 -0.00040 0.00167 0.00005 0.01121 0.01166 0.01125 D5 0.02045 -0.00159 -0.00206 -0.00530 -0.00773 0.01272 D6 -3.12923 -0.00115 -0.00092 -0.00578 -0.00709 -3.13632 D7 -3.13197 0.00019 -0.00039 0.00251 0.00225 -3.12972 D8 0.00153 0.00063 0.00074 0.00204 0.00289 0.00442 D9 -0.03983 0.00063 0.00509 -0.01232 -0.00702 -0.04685 D10 3.07628 0.00770 0.00348 0.04592 0.05156 3.12784 D11 3.13200 -0.00080 0.00091 -0.01003 -0.00941 3.12259 D12 -0.03508 0.00626 -0.00071 0.04821 0.04917 0.01410 D13 0.02217 -0.00367 -0.00330 -0.01247 -0.01633 0.00584 D14 -3.10931 -0.00035 -0.00226 0.01265 0.01011 -3.09921 D15 -3.09307 -0.01108 -0.00146 -0.07377 -0.07560 3.11451 D16 0.05863 -0.00776 -0.00042 -0.04865 -0.04916 0.00947 D17 0.40361 -0.00893 -0.01242 -0.02155 -0.03437 0.36924 D18 -2.19289 -0.01537 0.06310 -0.28712 -0.22436 -2.41725 D19 -2.76485 -0.00141 -0.01414 0.04043 0.02662 -2.73823 D20 0.92183 -0.00785 0.06137 -0.22514 -0.16336 0.75847 D21 0.01624 0.00408 -0.00108 0.02856 0.02823 0.04447 D22 3.13816 0.00192 0.00047 0.01219 0.01296 -3.13207 D23 -3.13501 0.00099 -0.00206 0.00461 0.00296 -3.13205 D24 -0.01310 -0.00117 -0.00052 -0.01176 -0.01230 -0.02540 D25 -0.70944 -0.00098 -0.07929 0.16736 0.08905 -0.62038 D26 1.06475 -0.01609 -0.02993 -0.02108 -0.05658 1.00816 D27 2.71733 -0.00503 0.01162 -0.11621 -0.10618 2.61115 D28 2.44205 0.00232 -0.07827 0.19207 0.11545 2.55750 D29 -2.06695 -0.01279 -0.02891 0.00363 -0.03018 -2.09714 D30 -0.41437 -0.00173 0.01263 -0.09149 -0.07978 -0.49415 D31 -0.03790 -0.00149 0.00381 -0.01974 -0.01635 -0.05426 D32 3.11181 -0.00192 0.00267 -0.01919 -0.01694 3.09487 D33 3.12331 0.00071 0.00227 -0.00327 -0.00086 3.12245 D34 -0.01016 0.00029 0.00113 -0.00272 -0.00145 -0.01161 D35 -1.07095 -0.02862 -0.00679 -0.27710 -0.28284 -1.35380 D36 1.09567 -0.01723 -0.00480 -0.23552 -0.23837 0.85731 D37 3.09674 -0.01789 -0.00578 -0.24063 -0.24529 2.85145 D38 -1.25814 -0.04721 -0.03410 -0.35855 -0.39265 -1.65080 Item Value Threshold Converged? Maximum Force 0.047212 0.000450 NO RMS Force 0.010411 0.000300 NO Maximum Displacement 1.084142 0.001800 NO RMS Displacement 0.177134 0.001200 NO Predicted change in Energy=-3.773591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.214510 -0.875669 -0.028825 2 6 0 -2.004086 -1.461532 0.180832 3 6 0 -0.825425 -0.673277 0.515016 4 6 0 -0.966108 0.743164 0.558983 5 6 0 -2.269615 1.333297 0.278235 6 6 0 -3.357874 0.554038 0.027341 7 1 0 0.589871 -2.229452 0.369642 8 1 0 -4.091998 -1.489357 -0.241821 9 1 0 -1.905200 -2.545681 0.126230 10 6 0 0.367482 -1.255830 0.737390 11 6 0 0.072830 1.573403 0.811279 12 1 0 -2.377603 2.419506 0.302568 13 1 0 -4.335038 1.002776 -0.138260 14 1 0 0.890610 1.389998 1.476807 15 8 0 1.345650 1.015929 -0.723013 16 16 0 2.045130 -0.182975 -0.535757 17 8 0 3.375229 -0.244305 0.006560 18 1 0 0.074950 2.555521 0.377324 19 1 0 1.039001 -0.978451 1.506587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360998 0.000000 3 C 2.458546 1.456801 0.000000 4 C 2.832216 2.465985 1.424088 0.000000 5 C 2.422116 2.809104 2.483563 1.458152 0.000000 6 C 1.437974 2.432863 2.856121 2.457429 1.361801 7 H 4.057686 2.711819 2.108525 3.360559 4.569266 8 H 1.091772 2.130442 3.450983 3.923853 3.399840 9 H 2.127739 1.090018 2.196126 3.447560 3.899022 10 C 3.682699 2.444669 1.346049 2.409620 3.724068 11 C 4.184535 3.731203 2.437664 1.353641 2.414298 12 H 3.415906 3.900871 3.466943 2.206398 1.091835 13 H 2.190004 3.407048 3.943768 3.450107 2.132765 14 H 4.924650 4.264978 2.850775 2.169838 3.380356 15 O 4.985489 4.263272 3.016571 2.657469 3.764752 16 S 5.329222 4.306316 3.095901 3.335227 4.645286 17 O 6.620009 5.518065 4.253004 4.486365 5.867444 18 H 4.770594 4.527441 3.354813 2.097961 2.645871 19 H 4.523318 3.354307 2.133642 2.807556 4.219000 6 7 8 9 10 6 C 0.000000 7 H 4.842486 0.000000 8 H 2.187886 4.779280 0.000000 9 H 3.424660 2.526783 2.456291 0.000000 10 C 4.202151 1.064253 4.571690 2.683714 0.000000 11 C 3.663795 3.863169 5.275918 4.620471 2.845495 12 H 2.125242 5.515724 4.302873 4.990726 4.607891 13 H 1.087952 5.912697 2.506097 4.308784 5.289780 14 H 4.566114 3.796929 6.005892 5.013001 2.796570 15 O 4.785344 3.506793 6.006332 4.896357 2.872365 16 S 5.482036 2.669381 6.281510 4.650346 2.363561 17 O 6.780300 3.439601 7.574386 5.761388 3.256353 18 H 3.989073 4.812605 5.840191 5.477801 3.839482 19 H 4.885611 1.749104 5.444732 3.609697 1.058083 11 12 13 14 15 11 C 0.000000 12 H 2.641837 0.000000 13 H 4.544947 2.456218 0.000000 14 H 1.070201 3.622146 5.483227 0.000000 15 O 2.070000 4.109071 5.710721 2.277323 0.000000 16 S 2.964681 5.199641 6.501581 2.803137 1.400610 17 O 3.854539 6.346541 7.811812 3.317515 2.497931 18 H 1.073721 2.457459 4.703705 1.797946 2.279422 19 H 2.815830 4.966785 5.959117 2.373279 3.007109 16 17 18 19 16 S 0.000000 17 O 1.437718 0.000000 18 H 3.494951 4.343769 0.000000 19 H 2.411689 2.871761 3.833221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053138 -0.902914 -0.351115 2 6 0 -1.863801 -1.490961 -0.047810 3 6 0 -0.712149 -0.704450 0.373339 4 6 0 -0.852165 0.712441 0.402406 5 6 0 -2.128863 1.304760 0.021085 6 6 0 -3.196727 0.527286 -0.310127 7 1 0 0.706141 -2.264350 0.341075 8 1 0 -3.913325 -1.515196 -0.628883 9 1 0 -1.763797 -2.575497 -0.091618 10 6 0 0.458760 -1.289108 0.687974 11 6 0 0.166545 1.541014 0.731098 12 1 0 -2.235622 2.391286 0.034011 13 1 0 -4.157210 0.977798 -0.551271 14 1 0 0.930544 1.357712 1.457758 15 8 0 1.551580 0.975950 -0.699734 16 16 0 2.231620 -0.224010 -0.456120 17 8 0 3.516174 -0.286803 0.186540 18 1 0 0.204365 2.521811 0.295800 19 1 0 1.070173 -1.010975 1.505504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4332311 0.6121847 0.5286609 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 335.8610829275 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.020376 -0.000763 0.000722 Ang= 2.34 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) = 0.192990649003E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-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 6 0.004338407 -0.008546271 0.000239614 2 6 -0.008051643 -0.000830537 -0.009375140 3 6 -0.023775377 -0.008973258 0.001486111 4 6 -0.025208152 0.015093339 0.005818211 5 6 -0.010538972 -0.003439917 -0.008084211 6 6 0.004882704 0.008823992 0.000435801 7 1 -0.002090346 -0.014833604 0.001718459 8 1 -0.000560615 0.002087060 0.000419980 9 1 0.002152795 0.000850592 0.000939232 10 6 0.030488225 -0.019421910 0.000371548 11 6 0.016313698 0.016030392 -0.004590975 12 1 0.003182565 -0.000879559 0.000627932 13 1 -0.000681521 -0.002023310 0.000041857 14 1 0.005269104 -0.003899071 0.001180794 15 8 -0.028778126 0.042492169 -0.004676502 16 16 0.034869970 -0.035000430 -0.004595951 17 8 -0.008208095 -0.007809647 0.001870765 18 1 -0.001546597 0.013134255 0.005433529 19 1 0.007941976 0.007145717 0.010738945 ------------------------------------------------------------------- Cartesian Forces: Max 0.042492169 RMS 0.013188092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049822506 RMS 0.010848047 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.14D-03 DEPred=-3.77D-02 R= 8.31D-02 Trust test= 8.31D-02 RLast= 7.42D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00882 0.01252 0.01426 0.01549 Eigenvalues --- 0.01870 0.02072 0.02086 0.02105 0.02118 Eigenvalues --- 0.02119 0.02128 0.02196 0.04317 0.07575 Eigenvalues --- 0.10897 0.12005 0.14443 0.15790 0.15992 Eigenvalues --- 0.15997 0.16000 0.16024 0.16395 0.18722 Eigenvalues --- 0.21990 0.22318 0.23010 0.24278 0.25065 Eigenvalues --- 0.27917 0.32213 0.32648 0.32828 0.33001 Eigenvalues --- 0.34063 0.34868 0.34898 0.34994 0.35000 Eigenvalues --- 0.36251 0.38745 0.41309 0.41789 0.44414 Eigenvalues --- 0.45713 0.46046 0.52648 0.894861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84134985D-02 EMin= 5.07467335D-03 Quartic linear search produced a step of -0.51898. Iteration 1 RMS(Cart)= 0.10772600 RMS(Int)= 0.01288971 Iteration 2 RMS(Cart)= 0.02599486 RMS(Int)= 0.00192364 Iteration 3 RMS(Cart)= 0.00078221 RMS(Int)= 0.00185296 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00185296 Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57191 -0.00284 0.01503 -0.02307 -0.00811 2.56381 R2 2.71738 0.00651 -0.01647 0.01888 0.00242 2.71980 R3 2.06315 -0.00080 -0.00041 -0.00323 -0.00364 2.05951 R4 2.75295 0.00397 -0.02008 0.02106 0.00090 2.75385 R5 2.05983 -0.00070 -0.00042 -0.00240 -0.00282 2.05702 R6 2.69114 0.03585 -0.00494 0.08407 0.07915 2.77029 R7 2.54366 0.04679 0.04064 0.08833 0.12893 2.67260 R8 2.75551 0.00200 -0.02374 0.02449 0.00082 2.75633 R9 2.55801 0.02651 0.01531 0.17794 0.19333 2.75134 R10 2.57343 -0.00420 0.01281 -0.01669 -0.00381 2.56962 R11 2.06327 -0.00118 -0.00031 -0.00443 -0.00474 2.05853 R12 2.05593 -0.00023 0.00023 -0.00112 -0.00089 2.05504 R13 2.01115 0.01254 0.00512 0.05396 0.05907 2.07022 R14 4.46648 0.00214 0.00000 0.00000 0.00000 4.46648 R15 1.99949 0.01472 0.00624 0.06354 0.06979 2.06927 R16 2.02239 0.00543 0.00360 0.03827 0.04188 2.06426 R17 3.91173 0.00275 0.00000 0.00000 0.00000 3.91173 R18 2.02904 0.00981 0.00281 0.04421 0.04703 2.07607 R19 2.64677 0.04982 0.05710 0.19164 0.24873 2.89549 R20 2.71689 -0.00655 0.00569 0.00831 0.01400 2.73089 A1 2.10673 0.00363 -0.00094 0.00340 0.00243 2.10916 A2 2.09774 0.00026 -0.00248 0.00863 0.00617 2.10391 A3 2.07872 -0.00389 0.00339 -0.01202 -0.00861 2.07010 A4 2.11997 0.00128 -0.00094 0.00132 0.00023 2.12019 A5 2.09568 0.00174 -0.00366 0.01144 0.00784 2.10352 A6 2.06720 -0.00306 0.00458 -0.01257 -0.00792 2.05928 A7 2.05481 -0.00653 -0.00134 0.00418 0.00294 2.05776 A8 2.11852 -0.00521 -0.01603 -0.00678 -0.02253 2.09599 A9 2.10937 0.01181 0.01747 0.00145 0.01931 2.12868 A10 2.07705 -0.00176 0.00902 -0.03406 -0.02514 2.05192 A11 2.14121 -0.00764 -0.00384 0.01523 0.01153 2.15274 A12 2.06437 0.00937 -0.00491 0.01752 0.01235 2.07672 A13 2.11562 -0.00001 -0.00400 0.01251 0.00870 2.12432 A14 2.07917 -0.00326 0.00571 -0.02571 -0.02007 2.05910 A15 2.08788 0.00332 -0.00153 0.01303 0.01144 2.09932 A16 2.09031 0.00339 -0.00134 0.01222 0.01099 2.10130 A17 2.08713 -0.00386 0.00409 -0.01841 -0.01437 2.07275 A18 2.10572 0.00047 -0.00276 0.00622 0.00341 2.10913 A19 2.12238 -0.00124 -0.01418 -0.01601 -0.03704 2.08533 A20 2.17620 -0.00365 -0.01985 -0.02287 -0.04951 2.12669 A21 1.93736 0.00296 -0.00166 -0.00703 -0.01673 1.92063 A22 2.21090 -0.01106 -0.03816 0.02967 -0.01228 2.19862 A23 1.74021 -0.01283 0.01940 0.00196 0.02111 1.76132 A24 2.07968 0.01228 0.01630 -0.02668 -0.01641 2.06327 A25 1.51569 0.01185 0.05798 -0.00018 0.05636 1.57205 A26 1.98951 -0.00124 0.00665 -0.01348 -0.01387 1.97563 A27 1.51633 0.00184 0.00903 0.12847 0.13778 1.65411 A28 2.02474 0.00959 -0.03119 0.06694 0.03606 2.06080 A29 2.15193 0.02091 -0.03692 0.02979 -0.00713 2.14481 D1 0.03869 -0.00009 -0.01013 0.01204 0.00170 0.04040 D2 -3.13119 -0.00186 -0.01125 0.01982 0.00827 -3.12292 D3 -3.10204 0.00096 -0.00493 0.00067 -0.00433 -3.10637 D4 0.01125 -0.00082 -0.00605 0.00844 0.00224 0.01349 D5 0.01272 0.00090 0.00401 -0.01265 -0.00859 0.00413 D6 -3.13632 0.00059 0.00368 -0.00824 -0.00451 -3.14083 D7 -3.12972 -0.00014 -0.00117 -0.00139 -0.00267 -3.13238 D8 0.00442 -0.00044 -0.00150 0.00302 0.00141 0.00584 D9 -0.04685 -0.00137 0.00364 0.00538 0.00903 -0.03782 D10 3.12784 -0.00400 -0.02676 0.04449 0.01699 -3.13835 D11 3.12259 0.00030 0.00488 -0.00265 0.00238 3.12497 D12 0.01410 -0.00233 -0.02552 0.03646 0.01034 0.02444 D13 0.00584 0.00250 0.00847 -0.02102 -0.01239 -0.00656 D14 -3.09921 0.00321 -0.00524 0.02164 0.01644 -3.08277 D15 3.11451 0.00478 0.03923 -0.06007 -0.02135 3.09316 D16 0.00947 0.00549 0.02552 -0.01742 0.00748 0.01695 D17 0.36924 -0.00617 0.01784 -0.18850 -0.16884 0.20040 D18 -2.41725 0.00031 0.11644 -0.01999 0.09461 -2.32265 D19 -2.73823 -0.00852 -0.01382 -0.14822 -0.16019 -2.89842 D20 0.75847 -0.00204 0.08478 0.02030 0.10325 0.86172 D21 0.04447 -0.00209 -0.01465 0.02072 0.00585 0.05032 D22 -3.13207 -0.00053 -0.00673 0.01529 0.00840 -3.12367 D23 -3.13205 -0.00312 -0.00154 -0.02003 -0.02166 3.12948 D24 -0.02540 -0.00155 0.00639 -0.02547 -0.01911 -0.04451 D25 -0.62038 0.00765 -0.04622 -0.05858 -0.10490 -0.72528 D26 1.00816 0.01057 0.02937 -0.05096 -0.02062 0.98755 D27 2.61115 0.00779 0.05511 0.09421 0.14821 2.75936 D28 2.55750 0.00857 -0.05992 -0.01519 -0.07493 2.48257 D29 -2.09714 0.01149 0.01566 -0.00757 0.00935 -2.08778 D30 -0.49415 0.00872 0.04140 0.13759 0.17818 -0.31597 D31 -0.05426 0.00022 0.00849 -0.00459 0.00399 -0.05026 D32 3.09487 0.00054 0.00879 -0.00894 -0.00010 3.09477 D33 3.12245 -0.00122 0.00045 0.00163 0.00201 3.12446 D34 -0.01161 -0.00090 0.00075 -0.00272 -0.00208 -0.01369 D35 -1.35380 0.01843 0.14679 0.10554 0.25491 -1.09889 D36 0.85731 0.00849 0.12371 0.13577 0.25617 1.11347 D37 2.85145 0.00608 0.12730 0.11131 0.23926 3.09071 D38 -1.65080 0.01236 0.20378 -0.29008 -0.08630 -1.73710 Item Value Threshold Converged? Maximum Force 0.049823 0.000450 NO RMS Force 0.010968 0.000300 NO Maximum Displacement 0.587779 0.001800 NO RMS Displacement 0.124260 0.001200 NO Predicted change in Energy=-2.224709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.199002 -0.902211 -0.049598 2 6 0 -1.987318 -1.470243 0.173609 3 6 0 -0.821676 -0.666110 0.517562 4 6 0 -0.983801 0.789955 0.569273 5 6 0 -2.302354 1.333580 0.263713 6 6 0 -3.364133 0.526750 -0.002116 7 1 0 0.561757 -2.342199 0.471280 8 1 0 -4.067859 -1.520762 -0.273757 9 1 0 -1.864719 -2.550479 0.119322 10 6 0 0.428544 -1.288619 0.740297 11 6 0 0.115133 1.708766 0.829873 12 1 0 -2.426095 2.415673 0.283456 13 1 0 -4.350696 0.945838 -0.185615 14 1 0 0.906375 1.569239 1.569957 15 8 0 1.430943 1.184308 -0.679593 16 16 0 2.000984 -0.237935 -0.677418 17 8 0 3.316353 -0.555344 -0.170027 18 1 0 0.009450 2.751586 0.500792 19 1 0 1.051407 -1.040690 1.606105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356709 0.000000 3 C 2.455421 1.457276 0.000000 4 C 2.855441 2.504414 1.465975 0.000000 5 C 2.429177 2.822904 2.501120 1.458587 0.000000 6 C 1.439254 2.431970 2.856058 2.462061 1.359785 7 H 4.060565 2.710480 2.173777 3.494101 4.664500 8 H 1.089846 2.128694 3.448814 3.944810 3.398993 9 H 2.127353 1.088526 2.190292 3.483816 3.911302 10 C 3.732604 2.488074 1.414277 2.518817 3.815869 11 C 4.309775 3.867439 2.572000 1.455947 2.511085 12 H 3.422962 3.912152 3.482291 2.191999 1.089325 13 H 2.181785 3.398830 3.942944 3.454003 2.132591 14 H 5.058175 4.422860 3.015042 2.276272 3.472426 15 O 5.117308 4.411247 3.151431 2.747029 3.853519 16 S 5.279704 4.260209 3.094951 3.394074 4.676976 17 O 6.525693 5.392963 4.196229 4.565931 5.943570 18 H 4.893600 4.681663 3.517342 2.199825 2.722386 19 H 4.563607 3.386800 2.198563 2.927176 4.322833 6 7 8 9 10 6 C 0.000000 7 H 4.885446 0.000000 8 H 2.182046 4.760586 0.000000 9 H 3.425248 2.460699 2.463463 0.000000 10 C 4.269794 1.095512 4.615174 2.690159 0.000000 11 C 3.767581 4.091256 5.398636 4.750354 3.015057 12 H 2.128262 5.621377 4.301325 5.000475 4.698877 13 H 1.087480 5.947679 2.484328 4.300849 5.356421 14 H 4.668558 4.077401 6.139249 5.172560 3.013969 15 O 4.887137 3.810019 6.141573 5.044629 3.022625 16 S 5.461251 2.796213 6.216063 4.574528 2.363561 17 O 6.769640 3.345433 7.447776 5.559477 3.115417 18 H 4.072331 5.123725 5.956285 5.636481 4.068938 19 H 4.953811 1.794857 5.474599 3.604689 1.095012 11 12 13 14 15 11 C 0.000000 12 H 2.693721 0.000000 13 H 4.642942 2.466684 0.000000 14 H 1.092361 3.671088 5.577405 0.000000 15 O 2.070000 4.161786 5.807601 2.341755 0.000000 16 S 3.101291 5.250138 6.479739 3.084597 1.532229 17 O 4.046456 6.481381 7.812645 3.653682 2.615496 18 H 1.098607 2.468188 4.768936 1.829079 2.422873 19 H 3.006435 5.078274 6.028207 2.614205 3.212332 16 17 18 19 16 S 0.000000 17 O 1.445126 0.000000 18 H 3.780426 4.724552 0.000000 19 H 2.600113 2.918936 4.085186 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008218 -0.995316 -0.371049 2 6 0 -1.811615 -1.529173 -0.019203 3 6 0 -0.701914 -0.689964 0.414325 4 6 0 -0.899516 0.762633 0.414149 5 6 0 -2.194043 1.267689 -0.029238 6 6 0 -3.207824 0.430024 -0.375047 7 1 0 0.715286 -2.333305 0.541904 8 1 0 -3.838057 -1.639271 -0.661657 9 1 0 -1.661178 -2.607142 -0.034698 10 6 0 0.534256 -1.277364 0.770731 11 6 0 0.149334 1.712982 0.755518 12 1 0 -2.342341 2.346704 -0.048275 13 1 0 -4.181006 0.821271 -0.662197 14 1 0 0.868723 1.609117 1.570960 15 8 0 1.614885 1.185878 -0.608015 16 16 0 2.212529 -0.221995 -0.516132 17 8 0 3.479658 -0.496459 0.122180 18 1 0 0.053323 2.745268 0.392055 19 1 0 1.065690 -0.995135 1.685595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1775709 0.6119262 0.5195806 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 331.2726834115 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005026 0.000775 -0.005208 Ang= 0.83 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) = 0.167001040136E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-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 6 -0.003168303 0.003211810 -0.001117488 2 6 0.010842907 0.004013879 -0.002273080 3 6 0.019783335 0.014288850 0.007545832 4 6 0.034409388 0.012014826 0.008986893 5 6 0.014141221 -0.002845472 0.000289010 6 6 -0.000313441 -0.001589219 -0.000326434 7 1 -0.001985220 0.007231460 0.001764005 8 1 -0.001343625 0.000859096 0.000101681 9 1 0.001710691 -0.000092997 0.000800007 10 6 -0.001850464 0.011101954 -0.005637807 11 6 -0.028832099 -0.032995932 -0.023003417 12 1 0.001511839 0.000527414 0.000138315 13 1 -0.000706859 -0.000899874 -0.000232534 14 1 -0.004290299 -0.007097353 -0.010487558 15 8 -0.004225909 -0.031744118 0.023535267 16 16 -0.019662030 0.026834108 0.006347670 17 8 -0.013305462 0.000829468 0.000504580 18 1 0.000432732 -0.007359826 0.001978800 19 1 -0.003148402 0.003711923 -0.008913739 ------------------------------------------------------------------- Cartesian Forces: Max 0.034409388 RMS 0.012106682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067435867 RMS 0.011506788 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.60D-03 DEPred=-2.22D-02 R= 1.17D-01 Trust test= 1.17D-01 RLast= 7.13D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.00874 0.01263 0.01556 0.01897 Eigenvalues --- 0.02073 0.02083 0.02105 0.02118 0.02119 Eigenvalues --- 0.02122 0.02155 0.02364 0.04505 0.06405 Eigenvalues --- 0.10123 0.11806 0.13631 0.15816 0.15947 Eigenvalues --- 0.15995 0.15998 0.16000 0.16081 0.21488 Eigenvalues --- 0.21992 0.22647 0.23087 0.24455 0.24976 Eigenvalues --- 0.30893 0.32360 0.32667 0.32876 0.33057 Eigenvalues --- 0.33978 0.34864 0.34898 0.34994 0.34998 Eigenvalues --- 0.36192 0.37325 0.41594 0.43901 0.45705 Eigenvalues --- 0.45893 0.47585 0.61287 0.892001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.08099499D-02 EMin= 5.72027874D-03 Quartic linear search produced a step of -0.48580. Iteration 1 RMS(Cart)= 0.15659319 RMS(Int)= 0.02266091 Iteration 2 RMS(Cart)= 0.03882897 RMS(Int)= 0.00333279 Iteration 3 RMS(Cart)= 0.00142205 RMS(Int)= 0.00321108 Iteration 4 RMS(Cart)= 0.00003451 RMS(Int)= 0.00321107 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00321107 Iteration 1 RMS(Cart)= 0.00098981 RMS(Int)= 0.00015421 Iteration 2 RMS(Cart)= 0.00006220 RMS(Int)= 0.00015867 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00015924 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56381 0.00517 0.00394 0.00092 0.00524 2.56905 R2 2.71980 -0.00261 -0.00117 0.00762 0.00707 2.72686 R3 2.05951 0.00056 0.00177 -0.00046 0.00130 2.06081 R4 2.75385 -0.00848 -0.00044 -0.00233 -0.00296 2.75089 R5 2.05702 0.00025 0.00137 -0.00089 0.00048 2.05749 R6 2.77029 -0.02958 -0.03845 0.01773 -0.02294 2.74735 R7 2.67260 -0.02585 -0.06264 0.03405 -0.02818 2.64441 R8 2.75633 -0.01433 -0.00040 -0.01203 -0.01282 2.74351 R9 2.75134 -0.06744 -0.09392 -0.07165 -0.16792 2.58343 R10 2.56962 0.00045 0.00185 -0.00669 -0.00458 2.56504 R11 2.05853 0.00035 0.00230 -0.00148 0.00083 2.05935 R12 2.05504 0.00033 0.00043 -0.00002 0.00041 2.05545 R13 2.07022 -0.00763 -0.02870 0.00782 -0.02088 2.04934 R14 4.46648 -0.02670 0.00000 0.00000 0.00000 4.46648 R15 2.06927 -0.00800 -0.03390 0.00895 -0.02496 2.04432 R16 2.06426 -0.00931 -0.02034 -0.00732 -0.02767 2.03660 R17 3.91173 -0.02480 0.00000 0.00000 0.00000 3.91173 R18 2.07607 -0.00762 -0.02285 0.00220 -0.02064 2.05542 R19 2.89549 -0.04237 -0.12083 0.00671 -0.11323 2.78227 R20 2.73089 -0.01212 -0.00680 -0.01175 -0.01855 2.71234 A1 2.10916 -0.00283 -0.00118 0.00499 0.00385 2.11301 A2 2.10391 0.00292 -0.00300 0.00851 0.00544 2.10936 A3 2.07010 -0.00008 0.00418 -0.01344 -0.00932 2.06078 A4 2.12019 -0.00132 -0.00011 0.00083 -0.00004 2.12015 A5 2.10352 0.00250 -0.00381 0.01279 0.00926 2.11278 A6 2.05928 -0.00121 0.00385 -0.01408 -0.01004 2.04923 A7 2.05776 0.00032 -0.00143 -0.01600 -0.01733 2.04042 A8 2.09599 0.00149 0.01095 -0.00593 0.00767 2.10366 A9 2.12868 -0.00173 -0.00938 0.02214 0.00994 2.13862 A10 2.05192 0.01019 0.01221 0.01809 0.03159 2.08351 A11 2.15274 -0.01211 -0.00560 -0.04982 -0.06167 2.09107 A12 2.07672 0.00193 -0.00600 0.03037 0.02938 2.10610 A13 2.12432 -0.00244 -0.00423 -0.00833 -0.01369 2.11062 A14 2.05910 -0.00038 0.00975 -0.01037 -0.00009 2.05900 A15 2.09932 0.00286 -0.00556 0.01910 0.01407 2.11339 A16 2.10130 -0.00388 -0.00534 0.00013 -0.00529 2.09601 A17 2.07275 0.00079 0.00698 -0.01017 -0.00316 2.06960 A18 2.10913 0.00309 -0.00166 0.01002 0.00840 2.11753 A19 2.08533 0.00023 0.01800 0.01144 0.02566 2.11100 A20 2.12669 -0.00153 0.02405 0.01259 0.03288 2.15957 A21 1.92063 0.00280 0.00813 0.03651 0.04065 1.96129 A22 2.19862 -0.00876 0.00597 -0.06075 -0.06419 2.13443 A23 1.76132 -0.00032 -0.01025 -0.09920 -0.11924 1.64209 A24 2.06327 0.00630 0.00797 0.08276 0.08375 2.14702 A25 1.57205 0.00420 -0.02738 -0.01522 -0.04867 1.52338 A26 1.97563 0.00337 0.00674 0.02428 0.02545 2.00108 A27 1.65411 -0.00718 -0.06693 -0.02528 -0.07856 1.57555 A28 2.06080 0.01429 -0.01752 -0.01017 -0.04053 2.02026 A29 2.14481 0.00280 0.00346 0.05819 0.06166 2.20646 D1 0.04040 -0.00051 -0.00083 0.00545 0.00534 0.04574 D2 -3.12292 -0.00188 -0.00402 -0.01969 -0.02263 3.13763 D3 -3.10637 0.00063 0.00210 0.01847 0.02064 -3.08574 D4 0.01349 -0.00074 -0.00109 -0.00667 -0.00734 0.00616 D5 0.00413 0.00092 0.00417 0.01107 0.01477 0.01890 D6 -3.14083 0.00065 0.00219 0.00533 0.00690 -3.13394 D7 -3.13238 -0.00021 0.00130 -0.00176 -0.00015 -3.13253 D8 0.00584 -0.00048 -0.00069 -0.00751 -0.00802 -0.00219 D9 -0.03782 -0.00130 -0.00439 -0.02575 -0.02950 -0.06732 D10 -3.13835 -0.00323 -0.00825 -0.03216 -0.03815 3.10669 D11 3.12497 -0.00001 -0.00115 -0.00154 -0.00274 3.12223 D12 0.02444 -0.00194 -0.00502 -0.00796 -0.01138 0.01306 D13 -0.00656 0.00232 0.00602 0.02983 0.03459 0.02803 D14 -3.08277 0.00203 -0.00799 0.05302 0.04471 -3.03805 D15 3.09316 0.00438 0.01037 0.03565 0.04334 3.13650 D16 0.01695 0.00408 -0.00364 0.05884 0.05347 0.07042 D17 0.20040 0.00017 0.08202 -0.09680 -0.01495 0.18545 D18 -2.32265 -0.00357 -0.04596 -0.22141 -0.26864 -2.59129 D19 -2.89842 -0.00189 0.07782 -0.10253 -0.02344 -2.92185 D20 0.86172 -0.00564 -0.05016 -0.22714 -0.27713 0.58459 D21 0.05032 -0.00186 -0.00284 -0.01516 -0.01664 0.03368 D22 -3.12367 -0.00041 -0.00408 -0.00042 -0.00368 -3.12735 D23 3.12948 -0.00214 0.01052 -0.04040 -0.03037 3.09910 D24 -0.04451 -0.00070 0.00928 -0.02567 -0.01741 -0.06193 D25 -0.72528 0.00853 0.05096 0.25669 0.30486 -0.42042 D26 0.98755 0.01101 0.01001 0.14373 0.15174 1.13929 D27 2.75936 0.00431 -0.07200 0.08113 0.00284 2.76220 D28 2.48257 0.00795 0.03640 0.28069 0.31510 2.79767 D29 -2.08778 0.01043 -0.00454 0.16773 0.16198 -1.92580 D30 -0.31597 0.00373 -0.08656 0.10513 0.01308 -0.30289 D31 -0.05026 0.00054 -0.00194 -0.00527 -0.00789 -0.05815 D32 3.09477 0.00082 0.00005 0.00063 0.00023 3.09500 D33 3.12446 -0.00087 -0.00097 -0.01979 -0.02098 3.10348 D34 -0.01369 -0.00059 0.00101 -0.01388 -0.01286 -0.02655 D35 -1.09889 0.01052 -0.12383 0.03219 -0.08976 -1.18865 D36 1.11347 0.00248 -0.12445 -0.04844 -0.16938 0.94409 D37 3.09071 0.00598 -0.11623 -0.02640 -0.14526 2.94545 D38 -1.73710 0.01259 0.04193 0.16780 0.20972 -1.52737 Item Value Threshold Converged? Maximum Force 0.067257 0.000450 NO RMS Force 0.010949 0.000300 NO Maximum Displacement 0.756278 0.001800 NO RMS Displacement 0.189885 0.001200 NO Predicted change in Energy=-1.956424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091025 -0.888183 -0.141949 2 6 0 -1.883785 -1.441731 0.148485 3 6 0 -0.763530 -0.628763 0.599268 4 6 0 -0.969511 0.809787 0.641468 5 6 0 -2.264245 1.354884 0.275039 6 6 0 -3.293153 0.538661 -0.067832 7 1 0 0.651791 -2.266245 0.703144 8 1 0 -3.938008 -1.512283 -0.428983 9 1 0 -1.732511 -2.518672 0.096032 10 6 0 0.458156 -1.224191 0.932688 11 6 0 0.077127 1.637783 0.937961 12 1 0 -2.389333 2.437115 0.301765 13 1 0 -4.277622 0.937570 -0.301874 14 1 0 0.934121 1.303981 1.499760 15 8 0 1.135650 1.156413 -0.774556 16 16 0 1.657144 -0.218947 -0.838846 17 8 0 2.916148 -0.677843 -0.324610 18 1 0 0.097603 2.689479 0.661247 19 1 0 1.128278 -0.837712 1.688912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359484 0.000000 3 C 2.456407 1.455711 0.000000 4 C 2.828015 2.479569 1.453835 0.000000 5 C 2.426684 2.825212 2.508411 1.451805 0.000000 6 C 1.442995 2.440300 2.864768 2.444571 1.357362 7 H 4.076997 2.723346 2.166857 3.477700 4.668952 8 H 1.090536 2.135013 3.451843 3.917889 3.393785 9 H 2.135577 1.088778 2.182643 3.458080 3.913978 10 C 3.723497 2.479311 1.399364 2.502022 3.807309 11 C 4.193316 3.735218 2.441034 1.367091 2.449800 12 H 3.427369 3.914654 3.483009 2.186204 1.089763 13 H 2.183337 3.405047 3.951493 3.442356 2.135571 14 H 4.868531 4.159985 2.725510 2.145859 3.425213 15 O 4.737652 4.088929 2.946375 2.560659 3.563751 16 S 4.845477 3.874041 2.845309 3.185740 4.369780 17 O 6.013629 4.883308 3.794205 4.271382 5.597145 18 H 4.859233 4.610393 3.428720 2.161566 2.740188 19 H 4.599687 3.436608 2.193153 2.865679 4.279688 6 7 8 9 10 6 C 0.000000 7 H 4.901477 0.000000 8 H 2.180055 4.787110 0.000000 9 H 3.436531 2.473297 2.480459 0.000000 10 C 4.263919 1.084463 4.611226 2.678562 0.000000 11 C 3.684898 3.953077 5.283253 4.610831 2.887232 12 H 2.134858 5.615259 4.304664 5.003355 4.680964 13 H 1.087696 5.964360 2.476545 4.310629 5.350228 14 H 4.573063 3.668900 5.948869 4.867655 2.634345 15 O 4.527181 3.759296 5.743114 4.742417 3.006818 16 S 5.066939 2.753161 5.757293 4.201487 2.363561 17 O 6.332554 2.950697 6.905552 5.017532 2.814431 18 H 4.081029 4.986791 5.927020 5.549201 3.939606 19 H 4.952737 1.799857 5.532430 3.680626 1.081806 11 12 13 14 15 11 C 0.000000 12 H 2.669663 0.000000 13 H 4.581629 2.485689 0.000000 14 H 1.077721 3.710059 5.526519 0.000000 15 O 2.070000 3.901816 5.438274 2.287991 0.000000 16 S 3.016777 4.972890 6.070198 2.882907 1.472313 17 O 3.875081 6.184129 7.372951 3.344307 2.595597 18 H 1.087683 2.525425 4.810341 1.822765 2.342938 19 H 2.792297 5.002225 6.028151 2.158779 3.169426 16 17 18 19 16 S 0.000000 17 O 1.435311 0.000000 18 H 3.625106 4.500552 0.000000 19 H 2.655585 2.697464 3.815687 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767009 -1.061011 -0.449558 2 6 0 -1.574095 -1.540708 -0.007920 3 6 0 -0.553960 -0.656520 0.536716 4 6 0 -0.835092 0.769557 0.506676 5 6 0 -2.105830 1.233988 -0.019886 6 6 0 -3.047334 0.354490 -0.447070 7 1 0 0.920723 -2.212298 0.853161 8 1 0 -3.543894 -1.737421 -0.807594 9 1 0 -1.364184 -2.609059 -0.006476 10 6 0 0.650532 -1.176033 1.024082 11 6 0 0.128653 1.660444 0.889368 12 1 0 -2.287116 2.308292 -0.044148 13 1 0 -4.017810 0.693351 -0.802643 14 1 0 0.932378 1.389009 1.554072 15 8 0 1.396452 1.188222 -0.677346 16 16 0 1.990015 -0.158516 -0.636299 17 8 0 3.204302 -0.534638 0.030152 18 1 0 0.127595 2.703487 0.580961 19 1 0 1.210838 -0.733016 1.836546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0716333 0.6956967 0.5966841 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 338.1226058887 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.003547 -0.008036 -0.011400 Ang= 1.65 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) = 0.168913048310E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002137737 -0.002860196 0.000982754 2 6 -0.001019101 0.000748161 -0.002856023 3 6 0.013301945 -0.011766151 0.014090235 4 6 -0.004773540 -0.003878686 0.005099000 5 6 -0.002872870 -0.002423635 -0.003103321 6 6 0.000331690 0.002054140 -0.001146831 7 1 -0.001992428 0.000624835 0.004120886 8 1 -0.000262457 0.000533264 -0.000339821 9 1 0.000332752 -0.000096639 -0.000187393 10 6 -0.019640247 0.011759179 -0.017563679 11 6 0.010622718 0.006352831 -0.012748972 12 1 0.000827653 0.000209965 0.000647129 13 1 -0.000347444 -0.000805719 -0.000273203 14 1 0.004089928 0.001499936 0.002112273 15 8 0.003094566 -0.009705785 0.006380129 16 16 -0.001310322 0.003239381 0.006152391 17 8 0.000314418 0.002142717 -0.003576506 18 1 -0.003269897 0.000200886 0.005988381 19 1 0.000434898 0.002171516 -0.003777428 ------------------------------------------------------------------- Cartesian Forces: Max 0.019640247 RMS 0.006075625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028894609 RMS 0.004664805 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.50D-02 DEPred=-1.96D-02 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 7.1352D-01 2.3290D+00 Trust test= 7.67D-01 RLast= 7.76D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00605 0.00967 0.01370 0.01524 0.01568 Eigenvalues --- 0.01933 0.02078 0.02094 0.02106 0.02118 Eigenvalues --- 0.02119 0.02131 0.03108 0.04486 0.06357 Eigenvalues --- 0.11897 0.11965 0.14522 0.15822 0.15975 Eigenvalues --- 0.15989 0.15998 0.16003 0.16078 0.20874 Eigenvalues --- 0.21987 0.22585 0.22873 0.24617 0.25314 Eigenvalues --- 0.29405 0.32338 0.32671 0.32878 0.33020 Eigenvalues --- 0.34850 0.34895 0.34984 0.34996 0.35378 Eigenvalues --- 0.35594 0.39610 0.41685 0.43860 0.45640 Eigenvalues --- 0.45920 0.46770 0.54310 0.890501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.41651550D-03 EMin= 6.05215381D-03 Quartic linear search produced a step of -0.14317. Iteration 1 RMS(Cart)= 0.07103109 RMS(Int)= 0.00630269 Iteration 2 RMS(Cart)= 0.00660160 RMS(Int)= 0.00042540 Iteration 3 RMS(Cart)= 0.00009810 RMS(Int)= 0.00041592 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041592 Iteration 1 RMS(Cart)= 0.00004754 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56905 -0.00313 -0.00075 -0.00916 -0.00992 2.55913 R2 2.72686 0.00056 -0.00101 0.00781 0.00660 2.73347 R3 2.06081 -0.00001 -0.00019 0.00054 0.00036 2.06117 R4 2.75089 -0.00011 0.00042 0.00560 0.00621 2.75710 R5 2.05749 0.00015 -0.00007 0.00069 0.00062 2.05811 R6 2.74735 -0.00213 0.00328 -0.00891 -0.00536 2.74199 R7 2.64441 -0.02889 0.00403 -0.09053 -0.08653 2.55788 R8 2.74351 0.00280 0.00183 0.00955 0.01138 2.75489 R9 2.58343 0.01409 0.02404 -0.01817 0.00599 2.58942 R10 2.56504 0.00061 0.00066 -0.00446 -0.00399 2.56105 R11 2.05935 0.00013 -0.00012 0.00073 0.00061 2.05996 R12 2.05545 0.00008 -0.00006 0.00026 0.00020 2.05565 R13 2.04934 -0.00183 0.00299 -0.01289 -0.00990 2.03944 R14 4.46648 -0.00110 0.00000 0.00000 0.00000 4.46648 R15 2.04432 -0.00160 0.00357 -0.01373 -0.01016 2.03416 R16 2.03660 0.00389 0.00396 -0.00022 0.00374 2.04034 R17 3.91173 -0.00447 0.00000 0.00000 0.00000 3.91173 R18 2.05542 -0.00139 0.00296 -0.01069 -0.00773 2.04769 R19 2.78227 -0.00570 0.01621 -0.06823 -0.05206 2.73021 R20 2.71234 -0.00169 0.00266 -0.00966 -0.00700 2.70534 A1 2.11301 -0.00103 -0.00055 -0.00332 -0.00391 2.10910 A2 2.10936 0.00115 -0.00078 0.00816 0.00729 2.11665 A3 2.06078 -0.00011 0.00133 -0.00466 -0.00341 2.05737 A4 2.12015 -0.00033 0.00001 -0.00006 0.00030 2.12045 A5 2.11278 0.00052 -0.00133 0.00637 0.00475 2.11753 A6 2.04923 -0.00013 0.00144 -0.00539 -0.00425 2.04498 A7 2.04042 0.00454 0.00248 0.00920 0.01109 2.05151 A8 2.10366 0.00023 -0.00110 0.00292 0.00028 2.10394 A9 2.13862 -0.00488 -0.00142 -0.01460 -0.01717 2.12145 A10 2.08351 -0.00530 -0.00452 -0.01179 -0.01607 2.06743 A11 2.09107 0.00528 0.00883 0.00766 0.01656 2.10763 A12 2.10610 -0.00003 -0.00421 0.00275 -0.00190 2.10420 A13 2.11062 0.00194 0.00196 0.00669 0.00868 2.11931 A14 2.05900 -0.00199 0.00001 -0.01197 -0.01197 2.04703 A15 2.11339 0.00004 -0.00202 0.00523 0.00320 2.11659 A16 2.09601 0.00021 0.00076 -0.00060 0.00001 2.09601 A17 2.06960 -0.00104 0.00045 -0.00725 -0.00673 2.06287 A18 2.11753 0.00083 -0.00120 0.00790 0.00677 2.12430 A19 2.11100 0.00026 -0.00367 0.00051 -0.00228 2.10872 A20 2.15957 -0.00091 -0.00471 -0.00387 -0.00769 2.15188 A21 1.96129 0.00049 -0.00582 -0.00068 -0.00555 1.95574 A22 2.13443 0.00568 0.00919 0.02048 0.03097 2.16540 A23 1.64209 0.00511 0.01707 0.02046 0.03810 1.68019 A24 2.14702 -0.00457 -0.01199 -0.00785 -0.01967 2.12735 A25 1.52338 -0.00687 0.00697 -0.03344 -0.02594 1.49744 A26 2.00108 -0.00131 -0.00364 -0.01386 -0.01645 1.98463 A27 1.57555 0.00652 0.01125 0.04295 0.05348 1.62903 A28 2.02026 0.00416 0.00580 0.03355 0.03994 2.06021 A29 2.20646 -0.00246 -0.00883 0.02301 0.01418 2.22065 D1 0.04574 0.00049 -0.00077 0.01208 0.01145 0.05719 D2 3.13763 0.00198 0.00324 0.03430 0.03782 -3.10773 D3 -3.08574 -0.00070 -0.00295 -0.00873 -0.01173 -3.09747 D4 0.00616 0.00078 0.00105 0.01349 0.01465 0.02080 D5 0.01890 -0.00105 -0.00211 -0.01615 -0.01824 0.00067 D6 -3.13394 -0.00066 -0.00099 -0.01086 -0.01186 3.13738 D7 -3.13253 0.00012 0.00002 0.00417 0.00424 -3.12830 D8 -0.00219 0.00051 0.00115 0.00946 0.01061 0.00842 D9 -0.06732 0.00066 0.00422 0.00234 0.00640 -0.06092 D10 3.10669 0.00462 0.00546 0.08646 0.09242 -3.08408 D11 3.12223 -0.00079 0.00039 -0.01942 -0.01916 3.10307 D12 0.01306 0.00317 0.00163 0.06470 0.06685 0.07991 D13 0.02803 -0.00161 -0.00495 -0.01355 -0.01832 0.00972 D14 -3.03805 -0.00076 -0.00640 0.00703 0.00072 -3.03733 D15 3.13650 -0.00554 -0.00621 -0.09913 -0.10489 3.03162 D16 0.07042 -0.00470 -0.00766 -0.07855 -0.08585 -0.01543 D17 0.18545 -0.00579 0.00214 -0.25395 -0.25158 -0.06613 D18 -2.59129 -0.00535 0.03846 -0.23994 -0.20095 -2.79224 D19 -2.92185 -0.00180 0.00336 -0.16545 -0.16262 -3.08447 D20 0.58459 -0.00135 0.03968 -0.15144 -0.11199 0.47260 D21 0.03368 0.00127 0.00238 0.01036 0.01263 0.04632 D22 -3.12735 0.00058 0.00053 0.00747 0.00785 -3.11950 D23 3.09910 0.00065 0.00435 -0.01019 -0.00555 3.09356 D24 -0.06193 -0.00004 0.00249 -0.01308 -0.01033 -0.07226 D25 -0.42042 -0.00375 -0.04365 0.03093 -0.01256 -0.43298 D26 1.13929 -0.00831 -0.02173 0.00554 -0.01621 1.12308 D27 2.76220 0.00235 -0.00041 0.06952 0.06940 2.83160 D28 2.79767 -0.00267 -0.04511 0.05241 0.00748 2.80515 D29 -1.92580 -0.00723 -0.02319 0.02703 0.00382 -1.92198 D30 -0.30289 0.00344 -0.00187 0.09101 0.08944 -0.21346 D31 -0.05815 0.00003 0.00113 0.00432 0.00541 -0.05275 D32 3.09500 -0.00035 -0.00003 -0.00102 -0.00110 3.09390 D33 3.10348 0.00077 0.00300 0.00749 0.01055 3.11403 D34 -0.02655 0.00039 0.00184 0.00215 0.00404 -0.02251 D35 -1.18865 -0.00680 0.01285 0.04212 0.05583 -1.13282 D36 0.94409 -0.00153 0.02425 0.06060 0.08464 1.02874 D37 2.94545 -0.00305 0.02080 0.04514 0.06517 3.01062 D38 -1.52737 -0.00811 -0.03003 -0.10521 -0.13523 -1.66261 Item Value Threshold Converged? Maximum Force 0.028886 0.000450 NO RMS Force 0.004693 0.000300 NO Maximum Displacement 0.380778 0.001800 NO RMS Displacement 0.072693 0.001200 NO Predicted change in Energy=-6.321100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108952 -0.901188 -0.125772 2 6 0 -1.913490 -1.457199 0.183543 3 6 0 -0.788785 -0.644540 0.634422 4 6 0 -0.971180 0.794590 0.666683 5 6 0 -2.260923 1.340541 0.262011 6 6 0 -3.292076 0.533127 -0.086570 7 1 0 0.551172 -2.279177 0.796491 8 1 0 -3.959346 -1.515977 -0.423339 9 1 0 -1.757952 -2.533631 0.126502 10 6 0 0.416694 -1.211240 0.874906 11 6 0 0.076337 1.627297 0.961512 12 1 0 -2.370234 2.425074 0.273274 13 1 0 -4.269280 0.933780 -0.347077 14 1 0 0.939531 1.332208 1.539071 15 8 0 1.216108 1.153750 -0.700287 16 16 0 1.716462 -0.196452 -0.818383 17 8 0 3.003125 -0.681385 -0.419845 18 1 0 0.052412 2.683941 0.722560 19 1 0 1.173673 -0.752417 1.487413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354236 0.000000 3 C 2.454983 1.458995 0.000000 4 C 2.841428 2.488357 1.451001 0.000000 5 C 2.427937 2.820322 2.499286 1.457827 0.000000 6 C 1.446489 2.436157 2.858880 2.454039 1.355250 7 H 4.018200 2.669440 2.119856 3.432557 4.614749 8 H 1.090725 2.134781 3.454087 3.931412 3.393234 9 H 2.133943 1.089106 2.183101 3.462348 3.909035 10 C 3.677998 2.442997 1.353573 2.448040 3.749248 11 C 4.209690 3.752167 2.452889 1.370262 2.456484 12 H 3.430592 3.910078 3.471878 2.184170 1.090086 13 H 2.182303 3.398248 3.945666 3.453193 2.137742 14 H 4.914262 4.214021 2.777228 2.168159 3.445846 15 O 4.822757 4.170443 3.005810 2.604195 3.612569 16 S 4.925544 3.971132 2.930475 3.226609 4.398771 17 O 6.123094 5.013887 3.935914 4.376545 5.680081 18 H 4.854590 4.615663 3.434263 2.149538 2.714470 19 H 4.578796 3.424524 2.142539 2.768975 4.204585 6 7 8 9 10 6 C 0.000000 7 H 4.843491 0.000000 8 H 2.181167 4.734473 0.000000 9 H 3.435686 2.417785 2.486781 0.000000 10 C 4.209777 1.079224 4.574716 2.652906 0.000000 11 C 3.693493 3.938685 5.299502 4.623330 2.860181 12 H 2.135121 5.562225 4.306092 4.998518 4.620790 13 H 1.087803 5.904879 2.470462 4.307434 5.296480 14 H 4.603014 3.707337 5.996849 4.921024 2.680224 15 O 4.591900 3.803614 5.830049 4.808887 2.951860 16 S 5.114028 2.881574 5.840548 4.292641 2.363561 17 O 6.419943 3.169305 7.012315 5.137817 2.940537 18 H 4.057868 4.988664 5.920016 5.554796 3.915143 19 H 4.906420 1.787701 5.530088 3.690423 1.076429 11 12 13 14 15 11 C 0.000000 12 H 2.663799 0.000000 13 H 4.591052 2.493024 0.000000 14 H 1.079702 3.708253 5.554098 0.000000 15 O 2.070000 3.927586 5.501148 2.263419 0.000000 16 S 3.030527 4.976464 6.109718 2.915135 1.444765 17 O 3.975456 6.245277 7.449962 3.485732 2.576781 18 H 1.083590 2.477515 4.783744 1.811313 2.391687 19 H 2.672781 4.912215 5.986180 2.098369 2.901949 16 17 18 19 16 S 0.000000 17 O 1.431606 0.000000 18 H 3.666092 4.619223 0.000000 19 H 2.433190 2.643781 3.694697 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811988 -1.048356 -0.443512 2 6 0 -1.641482 -1.537292 0.030630 3 6 0 -0.610121 -0.656998 0.569187 4 6 0 -0.849719 0.772802 0.508641 5 6 0 -2.102048 1.243327 -0.070614 6 6 0 -3.052950 0.376918 -0.497020 7 1 0 0.762323 -2.222723 0.967548 8 1 0 -3.596945 -1.712348 -0.807707 9 1 0 -1.439395 -2.607382 0.045507 10 6 0 0.578913 -1.159238 0.976755 11 6 0 0.122848 1.662770 0.882393 12 1 0 -2.253136 2.321475 -0.125893 13 1 0 -4.006793 0.722505 -0.889534 14 1 0 0.921859 1.431718 1.570834 15 8 0 1.469302 1.165710 -0.609215 16 16 0 2.031189 -0.165290 -0.601023 17 8 0 3.278870 -0.575324 -0.031231 18 1 0 0.087287 2.705641 0.590291 19 1 0 1.239682 -0.640926 1.650133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1022292 0.6779299 0.5815645 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5507248942 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002697 0.003700 0.005071 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) = -0.157034136754E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225968 -0.001625540 -0.001026494 2 6 -0.003478915 -0.001547860 -0.000493577 3 6 -0.014696704 0.004129288 -0.004534629 4 6 -0.002681321 0.006918665 0.002211839 5 6 -0.001321526 -0.000516228 -0.001111471 6 6 0.000332134 0.001853737 0.000428236 7 1 0.003237634 -0.002379521 -0.001601498 8 1 -0.000023239 0.000494502 -0.000153850 9 1 -0.000178038 -0.000159993 0.000587645 10 6 0.014312228 -0.008831338 0.004172524 11 6 -0.000249847 0.003479061 -0.004906758 12 1 0.000251708 0.000120680 0.000088960 13 1 0.000068642 -0.000311954 -0.000323327 14 1 0.001823328 -0.000483883 0.000069241 15 8 -0.003268132 0.006085035 0.003861007 16 16 0.005900327 -0.009086547 -0.004827908 17 8 -0.001842561 -0.000005702 -0.001040726 18 1 -0.001371539 0.001519364 0.003048210 19 1 0.003411788 0.000348232 0.005552576 ------------------------------------------------------------------- Cartesian Forces: Max 0.014696704 RMS 0.004109470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024898407 RMS 0.003647643 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.26D-03 DEPred=-6.32D-03 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 1.2000D+00 1.4842D+00 Trust test= 5.16D-01 RLast= 4.95D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.01224 0.01322 0.01608 0.01703 Eigenvalues --- 0.01956 0.02074 0.02089 0.02106 0.02118 Eigenvalues --- 0.02122 0.02130 0.03078 0.04302 0.06586 Eigenvalues --- 0.11240 0.11948 0.13996 0.15826 0.15984 Eigenvalues --- 0.15996 0.15997 0.16011 0.16173 0.21062 Eigenvalues --- 0.21986 0.22595 0.23047 0.24544 0.25100 Eigenvalues --- 0.31043 0.32390 0.32734 0.32889 0.33082 Eigenvalues --- 0.34855 0.34895 0.34991 0.34996 0.35472 Eigenvalues --- 0.36452 0.41336 0.43482 0.45265 0.45665 Eigenvalues --- 0.46057 0.51960 0.54679 0.891421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57105714D-03 EMin= 6.02544048D-03 Quartic linear search produced a step of -0.27219. Iteration 1 RMS(Cart)= 0.08035150 RMS(Int)= 0.00405284 Iteration 2 RMS(Cart)= 0.00580353 RMS(Int)= 0.00026712 Iteration 3 RMS(Cart)= 0.00002005 RMS(Int)= 0.00026696 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026696 Iteration 1 RMS(Cart)= 0.00009949 RMS(Int)= 0.00001474 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00100 0.00270 -0.00294 -0.00029 2.55885 R2 2.73347 0.00188 -0.00180 0.00341 0.00164 2.73511 R3 2.06117 -0.00022 -0.00010 -0.00046 -0.00056 2.06061 R4 2.75710 0.00401 -0.00169 0.00747 0.00571 2.76281 R5 2.05811 0.00010 -0.00017 0.00026 0.00010 2.05821 R6 2.74199 0.00741 0.00146 0.01135 0.01263 2.75462 R7 2.55788 0.02490 0.02355 0.01003 0.03365 2.59153 R8 2.75489 0.00042 -0.00310 0.00356 0.00050 2.75540 R9 2.58942 0.00017 -0.00163 0.00883 0.00698 2.59640 R10 2.56105 -0.00032 0.00109 -0.00226 -0.00110 2.55995 R11 2.05996 0.00010 -0.00017 0.00018 0.00001 2.05997 R12 2.05565 -0.00010 -0.00005 -0.00016 -0.00022 2.05543 R13 2.03944 0.00287 0.00269 0.00406 0.00675 2.04619 R14 4.46648 0.00131 0.00000 0.00000 0.00000 4.46648 R15 2.03416 0.00571 0.00277 0.00984 0.01260 2.04676 R16 2.04034 0.00163 -0.00102 0.00688 0.00586 2.04620 R17 3.91173 0.00171 0.00000 0.00000 0.00000 3.91173 R18 2.04769 0.00084 0.00211 -0.00075 0.00136 2.04904 R19 2.73021 0.01058 0.01417 0.00761 0.02185 2.75206 R20 2.70534 -0.00194 0.00191 -0.00240 -0.00049 2.70485 A1 2.10910 0.00080 0.00106 -0.00112 -0.00010 2.10900 A2 2.11665 0.00005 -0.00198 0.00470 0.00276 2.11941 A3 2.05737 -0.00085 0.00093 -0.00368 -0.00270 2.05466 A4 2.12045 -0.00005 -0.00008 0.00119 0.00097 2.12143 A5 2.11753 0.00001 -0.00129 0.00135 0.00015 2.11768 A6 2.04498 0.00003 0.00116 -0.00224 -0.00099 2.04399 A7 2.05151 -0.00234 -0.00302 0.00137 -0.00135 2.05016 A8 2.10394 0.00285 -0.00008 0.00124 0.00163 2.10557 A9 2.12145 -0.00044 0.00467 -0.00697 -0.00234 2.11911 A10 2.06743 0.00087 0.00438 -0.00756 -0.00341 2.06402 A11 2.10763 -0.00360 -0.00451 0.00651 0.00088 2.10850 A12 2.10420 0.00264 0.00052 -0.00409 -0.00362 2.10058 A13 2.11931 -0.00012 -0.00236 0.00528 0.00296 2.12227 A14 2.04703 -0.00023 0.00326 -0.00732 -0.00413 2.04290 A15 2.11659 0.00037 -0.00087 0.00231 0.00138 2.11797 A16 2.09601 0.00086 0.00000 0.00138 0.00143 2.09744 A17 2.06287 -0.00076 0.00183 -0.00494 -0.00315 2.05972 A18 2.12430 -0.00010 -0.00184 0.00353 0.00165 2.12594 A19 2.10872 0.00286 0.00062 0.01191 0.01255 2.12127 A20 2.15188 -0.00036 0.00209 0.00099 0.00310 2.15498 A21 1.95574 -0.00234 0.00151 -0.01045 -0.00892 1.94682 A22 2.16540 -0.00162 -0.00843 0.01386 0.00538 2.17077 A23 1.68019 -0.00618 -0.01037 0.00547 -0.00585 1.67434 A24 2.12735 0.00200 0.00535 -0.01112 -0.00546 2.12188 A25 1.49744 0.00304 0.00706 -0.01297 -0.00576 1.49168 A26 1.98463 -0.00034 0.00448 -0.00844 -0.00403 1.98060 A27 1.62903 0.00329 -0.01456 0.05855 0.04466 1.67369 A28 2.06021 0.00963 -0.01087 0.03536 0.02323 2.08344 A29 2.22065 0.00214 -0.00386 0.00160 -0.00226 2.21838 D1 0.05719 -0.00045 -0.00312 -0.00538 -0.00851 0.04868 D2 -3.10773 -0.00081 -0.01029 0.01022 -0.00006 -3.10779 D3 -3.09747 -0.00008 0.00319 -0.01472 -0.01154 -3.10901 D4 0.02080 -0.00044 -0.00399 0.00088 -0.00309 0.01771 D5 0.00067 0.00048 0.00496 -0.00425 0.00065 0.00132 D6 3.13738 0.00004 0.00323 -0.01078 -0.00758 3.12981 D7 -3.12830 0.00011 -0.00115 0.00471 0.00354 -3.12476 D8 0.00842 -0.00033 -0.00289 -0.00182 -0.00469 0.00373 D9 -0.06092 -0.00006 -0.00174 0.01461 0.01293 -0.04798 D10 -3.08408 -0.00078 -0.02516 0.05603 0.03095 -3.05313 D11 3.10307 0.00028 0.00522 -0.00042 0.00481 3.10788 D12 0.07991 -0.00043 -0.01820 0.04101 0.02283 0.10274 D13 0.00972 0.00067 0.00499 -0.01443 -0.00959 0.00012 D14 -3.03733 0.00173 -0.00020 0.04760 0.04741 -2.98992 D15 3.03162 0.00163 0.02855 -0.05570 -0.02747 3.00414 D16 -0.01543 0.00269 0.02337 0.00634 0.02953 0.01410 D17 -0.06613 0.00250 0.06848 -0.02127 0.04702 -0.01911 D18 -2.79224 0.00253 0.05470 -0.02626 0.02826 -2.76398 D19 -3.08447 0.00188 0.04426 0.02123 0.06568 -3.01880 D20 0.47260 0.00190 0.03048 0.01625 0.04692 0.51952 D21 0.04632 -0.00073 -0.00344 0.00565 0.00235 0.04866 D22 -3.11950 0.00014 -0.00214 0.01820 0.01613 -3.10337 D23 3.09356 -0.00214 0.00151 -0.05567 -0.05414 3.03942 D24 -0.07226 -0.00127 0.00281 -0.04312 -0.04035 -0.11261 D25 -0.43298 0.00153 0.00342 -0.00806 -0.00463 -0.43762 D26 1.12308 0.00088 0.00441 -0.01870 -0.01509 1.10799 D27 2.83160 0.00123 -0.01889 0.05254 0.03333 2.86493 D28 2.80515 0.00272 -0.00203 0.05546 0.05355 2.85869 D29 -1.92198 0.00207 -0.00104 0.04482 0.04309 -1.87888 D30 -0.21346 0.00242 -0.02434 0.11606 0.09151 -0.12194 D31 -0.05275 0.00012 -0.00147 0.00374 0.00226 -0.05049 D32 3.09390 0.00058 0.00030 0.01054 0.01083 3.10472 D33 3.11403 -0.00077 -0.00287 -0.00918 -0.01204 3.10199 D34 -0.02251 -0.00031 -0.00110 -0.00239 -0.00348 -0.02599 D35 -1.13282 0.00333 -0.01520 0.11677 0.10144 -1.03139 D36 1.02874 0.00204 -0.02304 0.12956 0.10651 1.13525 D37 3.01062 0.00161 -0.01774 0.11748 0.09999 3.11061 D38 -1.66261 -0.00060 0.03681 -0.22614 -0.18933 -1.85194 Item Value Threshold Converged? Maximum Force 0.024898 0.000450 NO RMS Force 0.003683 0.000300 NO Maximum Displacement 0.493396 0.001800 NO RMS Displacement 0.082944 0.001200 NO Predicted change in Energy=-1.980068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078173 -0.901985 -0.159078 2 6 0 -1.895355 -1.454655 0.200149 3 6 0 -0.786813 -0.637437 0.690839 4 6 0 -0.979085 0.807162 0.722453 5 6 0 -2.255754 1.343843 0.266247 6 6 0 -3.267313 0.532577 -0.125830 7 1 0 0.609506 -2.262336 0.819752 8 1 0 -3.913709 -1.516131 -0.496336 9 1 0 -1.733984 -2.530553 0.148525 10 6 0 0.435591 -1.201752 0.951518 11 6 0 0.069330 1.650699 0.999999 12 1 0 -2.365085 2.428434 0.263685 13 1 0 -4.232411 0.927908 -0.434641 14 1 0 0.946086 1.369347 1.569735 15 8 0 1.192883 1.150590 -0.665059 16 16 0 1.604495 -0.232712 -0.859848 17 8 0 2.916328 -0.776622 -0.680939 18 1 0 0.016631 2.711993 0.784127 19 1 0 1.170124 -0.757266 1.611818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354085 0.000000 3 C 2.458185 1.462015 0.000000 4 C 2.846832 2.495630 1.457681 0.000000 5 C 2.429201 2.822383 2.502706 1.458093 0.000000 6 C 1.447359 2.436724 2.861602 2.455804 1.354669 7 H 4.050634 2.703810 2.146304 3.457587 4.639031 8 H 1.090430 2.136029 3.458174 3.936389 3.392609 9 H 2.133940 1.089157 2.185206 3.469814 3.911144 10 C 3.697272 2.462078 1.371378 2.467694 3.767358 11 C 4.215024 3.760714 2.462545 1.373958 2.457350 12 H 3.432042 3.911913 3.474618 2.181740 1.090091 13 H 2.180988 3.397262 3.948310 3.455080 2.138087 14 H 4.933803 4.233739 2.793311 2.177205 3.457096 15 O 4.765606 4.131961 2.992440 2.600111 3.577398 16 S 4.781881 3.855605 2.878678 3.203107 4.319159 17 O 6.018480 4.938455 3.951506 4.433071 5.669565 18 H 4.850596 4.621437 3.445709 2.150264 2.702548 19 H 4.604894 3.446205 2.166141 2.803124 4.238144 6 7 8 9 10 6 C 0.000000 7 H 4.871898 0.000000 8 H 2.179979 4.769526 0.000000 9 H 3.436443 2.452434 2.489196 0.000000 10 C 4.228484 1.082796 4.594728 2.667877 0.000000 11 C 3.694709 3.954254 5.304001 4.632474 2.876277 12 H 2.135418 5.582180 4.305283 5.000311 4.636287 13 H 1.087687 5.932564 2.465503 4.306178 5.314803 14 H 4.618210 3.723558 6.017661 4.940834 2.693204 15 O 4.534982 3.767367 5.763432 4.772765 2.953019 16 S 4.985877 2.816102 5.677136 4.176402 2.363561 17 O 6.345043 3.127435 6.872434 5.038818 2.999951 18 H 4.045017 5.009663 5.913052 5.563536 3.939663 19 H 4.937000 1.790781 5.555677 3.704001 1.083099 11 12 13 14 15 11 C 0.000000 12 H 2.659588 0.000000 13 H 4.591905 2.495224 0.000000 14 H 1.082802 3.713663 5.570388 0.000000 15 O 2.070000 3.892890 5.434749 2.258997 0.000000 16 S 3.059902 4.909337 5.966348 2.983785 1.456328 17 O 4.101565 6.249642 7.353268 3.681382 2.585471 18 H 1.084308 2.454351 4.766834 1.812116 2.433452 19 H 2.717419 4.946095 6.017906 2.138796 2.970623 16 17 18 19 16 S 0.000000 17 O 1.431347 0.000000 18 H 3.727634 4.767085 0.000000 19 H 2.563780 2.882072 3.748517 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726404 -1.109471 -0.467682 2 6 0 -1.575044 -1.550392 0.092232 3 6 0 -0.593611 -0.623646 0.653854 4 6 0 -0.870658 0.802506 0.534814 5 6 0 -2.100478 1.213572 -0.131970 6 6 0 -3.000008 0.307038 -0.583824 7 1 0 0.862001 -2.134334 1.107324 8 1 0 -3.470748 -1.803650 -0.858972 9 1 0 -1.346853 -2.613490 0.155587 10 6 0 0.611193 -1.081098 1.122746 11 6 0 0.079316 1.734759 0.875714 12 1 0 -2.270213 2.284665 -0.242643 13 1 0 -3.934087 0.610268 -1.051384 14 1 0 0.883427 1.559130 1.579291 15 8 0 1.449211 1.184789 -0.575431 16 16 0 1.962203 -0.178077 -0.593571 17 8 0 3.265578 -0.615473 -0.195260 18 1 0 -0.003574 2.769979 0.563988 19 1 0 1.220664 -0.537476 1.834169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0091182 0.6933277 0.5959227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3485870779 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.015916 -0.000372 -0.005988 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316246862275E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232508 -0.000058134 -0.000631485 2 6 0.000988058 0.000151386 0.000602193 3 6 -0.000615118 0.000346592 -0.000615278 4 6 0.001889860 0.001632935 0.000060089 5 6 -0.000175246 -0.000554060 0.000373437 6 6 0.000016628 0.000415424 -0.000135611 7 1 0.000089194 -0.000141472 0.000501706 8 1 -0.000044461 0.000166994 0.000066949 9 1 -0.000084890 -0.000006334 0.000783014 10 6 0.001093070 -0.000986011 -0.001626009 11 6 -0.002157991 0.000291095 -0.002325726 12 1 -0.000237203 0.000218735 0.000459224 13 1 0.000012782 -0.000085202 -0.000131858 14 1 0.000261632 -0.000718321 -0.001128258 15 8 -0.001939866 -0.001461021 0.003499021 16 16 0.004064927 -0.000274616 -0.001109835 17 8 -0.003137469 -0.000336603 0.000768284 18 1 -0.000221520 0.000533855 0.001291097 19 1 0.000430120 0.000864758 -0.000700956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004064927 RMS 0.001167110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168549 RMS 0.000957543 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.59D-03 DEPred=-1.98D-03 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 2.0182D+00 9.8421D-01 Trust test= 8.04D-01 RLast= 3.28D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.01250 0.01398 0.01591 0.01722 Eigenvalues --- 0.02032 0.02086 0.02095 0.02116 0.02120 Eigenvalues --- 0.02128 0.02265 0.03216 0.04235 0.06231 Eigenvalues --- 0.11222 0.11930 0.14021 0.15826 0.15985 Eigenvalues --- 0.15997 0.15999 0.16016 0.16194 0.21191 Eigenvalues --- 0.21988 0.22615 0.23459 0.24560 0.24973 Eigenvalues --- 0.30251 0.32358 0.32687 0.32881 0.33056 Eigenvalues --- 0.34816 0.34880 0.34946 0.34996 0.35083 Eigenvalues --- 0.36436 0.40887 0.43608 0.44904 0.45402 Eigenvalues --- 0.46012 0.46486 0.54758 0.888911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.28974415D-04 EMin= 6.68741625D-03 Quartic linear search produced a step of -0.11272. Iteration 1 RMS(Cart)= 0.03517919 RMS(Int)= 0.00126410 Iteration 2 RMS(Cart)= 0.00160687 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00008528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008528 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55885 0.00061 0.00003 0.00165 0.00167 2.56052 R2 2.73511 0.00024 -0.00019 0.00108 0.00089 2.73600 R3 2.06061 -0.00008 0.00006 -0.00054 -0.00048 2.06014 R4 2.76281 -0.00095 -0.00064 0.00002 -0.00063 2.76218 R5 2.05821 -0.00004 -0.00001 -0.00014 -0.00015 2.05806 R6 2.75462 0.00021 -0.00142 0.00729 0.00590 2.76052 R7 2.59153 0.00099 -0.00379 0.02369 0.01988 2.61141 R8 2.75540 -0.00002 -0.00006 -0.00071 -0.00075 2.75465 R9 2.59640 -0.00261 -0.00079 0.00017 -0.00057 2.59583 R10 2.55995 -0.00007 0.00012 -0.00023 -0.00010 2.55985 R11 2.05997 0.00024 0.00000 0.00051 0.00051 2.06048 R12 2.05543 0.00000 0.00002 -0.00012 -0.00009 2.05534 R13 2.04619 0.00009 -0.00076 0.00484 0.00408 2.05027 R14 4.46648 -0.00165 0.00000 0.00000 0.00000 4.46648 R15 2.04676 0.00022 -0.00142 0.00818 0.00676 2.05352 R16 2.04620 -0.00020 -0.00066 0.00296 0.00229 2.04849 R17 3.91173 -0.00129 0.00000 0.00000 0.00000 3.91173 R18 2.04904 0.00028 -0.00015 0.00276 0.00261 2.05165 R19 2.75206 0.00065 -0.00246 0.01929 0.01682 2.76888 R20 2.70485 -0.00265 0.00006 -0.00233 -0.00228 2.70258 A1 2.10900 0.00000 0.00001 0.00082 0.00076 2.10976 A2 2.11941 0.00016 -0.00031 0.00174 0.00144 2.12084 A3 2.05466 -0.00015 0.00030 -0.00241 -0.00209 2.05257 A4 2.12143 -0.00005 -0.00011 0.00015 -0.00002 2.12141 A5 2.11768 0.00022 -0.00002 0.00133 0.00134 2.11902 A6 2.04399 -0.00017 0.00011 -0.00144 -0.00130 2.04269 A7 2.05016 0.00013 0.00015 -0.00072 -0.00065 2.04952 A8 2.10557 -0.00023 -0.00018 0.00073 0.00053 2.10610 A9 2.11911 0.00012 0.00026 0.00088 0.00121 2.12033 A10 2.06402 0.00012 0.00038 0.00025 0.00055 2.06457 A11 2.10850 -0.00128 -0.00010 -0.00372 -0.00372 2.10479 A12 2.10058 0.00123 0.00041 0.00557 0.00591 2.10648 A13 2.12227 -0.00010 -0.00033 0.00022 -0.00013 2.12214 A14 2.04290 0.00010 0.00047 -0.00116 -0.00068 2.04222 A15 2.11797 0.00000 -0.00016 0.00094 0.00080 2.11876 A16 2.09744 -0.00007 -0.00016 0.00099 0.00077 2.09822 A17 2.05972 -0.00006 0.00035 -0.00204 -0.00168 2.05804 A18 2.12594 0.00013 -0.00019 0.00117 0.00098 2.12693 A19 2.12127 0.00053 -0.00141 0.01230 0.01057 2.13184 A20 2.15498 -0.00047 -0.00035 0.00151 0.00084 2.15583 A21 1.94682 0.00009 0.00100 0.00217 0.00284 1.94966 A22 2.17077 -0.00122 -0.00061 -0.01111 -0.01172 2.15905 A23 1.67434 0.00114 0.00066 0.00410 0.00483 1.67916 A24 2.12188 0.00108 0.00062 0.00889 0.00933 2.13121 A25 1.49168 -0.00211 0.00065 -0.01586 -0.01523 1.47645 A26 1.98060 0.00008 0.00045 -0.00100 -0.00050 1.98010 A27 1.67369 0.00118 -0.00503 0.03244 0.02711 1.70079 A28 2.08344 0.00285 -0.00262 0.02448 0.02209 2.10553 A29 2.21838 0.00315 0.00026 0.00984 0.01010 2.22848 D1 0.04868 -0.00036 0.00096 -0.02156 -0.02063 0.02805 D2 -3.10779 -0.00032 0.00001 -0.01895 -0.01897 -3.12675 D3 -3.10901 -0.00015 0.00130 -0.00997 -0.00867 -3.11768 D4 0.01771 -0.00011 0.00035 -0.00736 -0.00701 0.01070 D5 0.00132 -0.00013 -0.00007 -0.00275 -0.00282 -0.00150 D6 3.12981 0.00016 0.00085 0.00711 0.00797 3.13778 D7 -3.12476 -0.00034 -0.00040 -0.01395 -0.01435 -3.13911 D8 0.00373 -0.00005 0.00053 -0.00409 -0.00356 0.00017 D9 -0.04798 0.00060 -0.00146 0.02802 0.02656 -0.02142 D10 -3.05313 0.00043 -0.00349 0.02076 0.01724 -3.03589 D11 3.10788 0.00056 -0.00054 0.02550 0.02495 3.13283 D12 0.10274 0.00039 -0.00257 0.01823 0.01563 0.11837 D13 0.00012 -0.00037 0.00108 -0.01118 -0.01009 -0.00996 D14 -2.98992 -0.00105 -0.00534 -0.02732 -0.03261 -3.02252 D15 3.00414 -0.00022 0.00310 -0.00386 -0.00074 3.00340 D16 0.01410 -0.00090 -0.00333 -0.02000 -0.02326 -0.00916 D17 -0.01911 -0.00034 -0.00530 -0.00589 -0.01114 -0.03024 D18 -2.76398 -0.00087 -0.00319 -0.05707 -0.06029 -2.82427 D19 -3.01880 -0.00052 -0.00740 -0.01332 -0.02069 -3.03949 D20 0.51952 -0.00105 -0.00529 -0.06450 -0.06985 0.44967 D21 0.04866 -0.00009 -0.00026 -0.01210 -0.01240 0.03627 D22 -3.10337 -0.00027 -0.00182 -0.01213 -0.01398 -3.11734 D23 3.03942 0.00035 0.00610 0.00312 0.00928 3.04869 D24 -0.11261 0.00018 0.00455 0.00310 0.00770 -0.10491 D25 -0.43762 0.00051 0.00052 0.01106 0.01159 -0.42603 D26 1.10799 -0.00139 0.00170 -0.00637 -0.00458 1.10341 D27 2.86493 0.00099 -0.00376 0.03699 0.03336 2.89829 D28 2.85869 -0.00008 -0.00604 -0.00493 -0.01099 2.84771 D29 -1.87888 -0.00198 -0.00486 -0.02236 -0.02715 -1.90604 D30 -0.12194 0.00040 -0.01032 0.02100 0.01079 -0.11116 D31 -0.05049 0.00037 -0.00026 0.01963 0.01940 -0.03109 D32 3.10472 0.00007 -0.00122 0.00941 0.00819 3.11291 D33 3.10199 0.00055 0.00136 0.01967 0.02105 3.12304 D34 -0.02599 0.00025 0.00039 0.00945 0.00985 -0.01614 D35 -1.03139 0.00167 -0.01143 0.01530 0.00395 -1.02744 D36 1.13525 0.00026 -0.01201 0.00288 -0.00907 1.12618 D37 3.11061 0.00012 -0.01127 -0.00073 -0.01216 3.09845 D38 -1.85194 0.00317 0.02134 0.07976 0.10110 -1.75084 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.178811 0.001800 NO RMS Displacement 0.034986 0.001200 NO Predicted change in Energy=-4.987498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088932 -0.901687 -0.155554 2 6 0 -1.906733 -1.455212 0.207702 3 6 0 -0.789036 -0.635541 0.671828 4 6 0 -0.983952 0.811839 0.704281 5 6 0 -2.266420 1.346308 0.263265 6 6 0 -3.276662 0.533678 -0.129196 7 1 0 0.625571 -2.267349 0.807195 8 1 0 -3.929418 -1.515168 -0.480687 9 1 0 -1.751628 -2.532783 0.178106 10 6 0 0.446406 -1.203155 0.919100 11 6 0 0.063328 1.652003 0.994553 12 1 0 -2.381132 2.430562 0.274079 13 1 0 -4.244018 0.926400 -0.434069 14 1 0 0.934661 1.352115 1.565462 15 8 0 1.213570 1.153340 -0.652620 16 16 0 1.641072 -0.230622 -0.873488 17 8 0 2.917739 -0.807649 -0.586316 18 1 0 0.012985 2.721150 0.812591 19 1 0 1.215893 -0.727125 1.520885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354969 0.000000 3 C 2.458641 1.461684 0.000000 4 C 2.847180 2.497526 1.460806 0.000000 5 C 2.430106 2.825062 2.505456 1.457696 0.000000 6 C 1.447830 2.438419 2.863039 2.455316 1.354614 7 H 4.073016 2.726082 2.163848 3.475997 4.660257 8 H 1.090178 2.137459 3.458907 3.936355 3.392207 9 H 2.135458 1.089078 2.184004 3.471697 3.914027 10 C 3.707341 2.471210 1.381900 2.480377 3.780120 11 C 4.216731 3.762321 2.462424 1.373655 2.460886 12 H 3.433577 3.915188 3.477637 2.181158 1.090359 13 H 2.180297 3.398065 3.949629 3.454996 2.138571 14 H 4.922481 4.218781 2.778577 2.171314 3.455817 15 O 4.793927 4.157041 2.994109 2.605169 3.603667 16 S 4.831014 3.905830 2.908158 3.235248 4.364334 17 O 6.022832 4.932072 3.918256 4.417191 5.677749 18 H 4.866636 4.636076 3.454045 2.156637 2.718021 19 H 4.623034 3.464874 2.179226 2.806166 4.243494 6 7 8 9 10 6 C 0.000000 7 H 4.893874 0.000000 8 H 2.178855 4.792948 0.000000 9 H 3.438509 2.473315 2.492452 0.000000 10 C 4.239899 1.084957 4.604844 2.673637 0.000000 11 C 3.697160 3.963905 5.305594 4.633906 2.881730 12 H 2.136065 5.603110 4.305305 5.004026 4.649185 13 H 1.087638 5.954299 2.462195 4.307285 5.325988 14 H 4.612694 3.710934 6.005606 4.922737 2.680594 15 O 4.562909 3.765358 5.796622 4.803125 2.934607 16 S 5.032120 2.829169 5.730158 4.232754 2.363561 17 O 6.354425 3.053953 6.884425 5.036211 2.920649 18 H 4.061252 5.025974 5.929714 5.578552 3.949604 19 H 4.949287 1.797255 5.576875 3.724197 1.086674 11 12 13 14 15 11 C 0.000000 12 H 2.664699 0.000000 13 H 4.595725 2.496862 0.000000 14 H 1.084016 3.718225 5.567591 0.000000 15 O 2.070000 3.925805 5.466675 2.244369 0.000000 16 S 3.085956 4.957512 6.013823 2.992081 1.465227 17 O 4.086159 6.269316 7.370269 3.636940 2.598859 18 H 1.085689 2.471079 4.785119 1.813989 2.458918 19 H 2.695492 4.946119 6.030474 2.098647 2.874070 16 17 18 19 16 S 0.000000 17 O 1.430142 0.000000 18 H 3.769149 4.779850 0.000000 19 H 2.481997 2.709808 3.720116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743609 -1.112484 -0.454690 2 6 0 -1.588778 -1.553861 0.099828 3 6 0 -0.593028 -0.626207 0.633176 4 6 0 -0.876546 0.802482 0.521738 5 6 0 -2.119191 1.212175 -0.120808 6 6 0 -3.018495 0.304305 -0.570256 7 1 0 0.886182 -2.140855 1.080408 8 1 0 -3.495717 -1.805423 -0.832389 9 1 0 -1.367097 -2.617219 0.178689 10 6 0 0.630631 -1.086424 1.080956 11 6 0 0.071249 1.732805 0.872611 12 1 0 -2.298824 2.283619 -0.213657 13 1 0 -3.958856 0.605009 -1.026605 14 1 0 0.875952 1.537341 1.572138 15 8 0 1.456488 1.195743 -0.568769 16 16 0 1.991219 -0.167490 -0.619273 17 8 0 3.250965 -0.631254 -0.126049 18 1 0 -0.018355 2.779520 0.598607 19 1 0 1.284184 -0.514813 1.734400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180229 0.6880765 0.5900753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0906078388 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001102 -0.000157 -0.000492 Ang= -0.14 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) = -0.320236387665E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485176 0.000034283 0.000156762 2 6 0.001222891 0.000796922 0.000594525 3 6 0.009051271 -0.003141957 0.001621332 4 6 0.002600444 -0.001317824 0.000465196 5 6 0.000479734 -0.000467874 -0.000122097 6 6 -0.000008577 -0.000126505 0.000195087 7 1 -0.001291696 0.001951620 0.000596972 8 1 0.000077295 -0.000047178 -0.000070150 9 1 -0.000095523 0.000007023 0.000432739 10 6 -0.007160099 0.005240076 -0.005386509 11 6 -0.001708785 0.000058419 -0.001098122 12 1 -0.000128713 0.000074718 0.000099624 13 1 0.000045489 0.000040329 -0.000149671 14 1 0.000526068 -0.000145546 -0.001293900 15 8 0.001203932 -0.007469745 0.001257275 16 16 -0.001915083 0.006006876 0.001530339 17 8 -0.000531504 0.000554542 -0.000873851 18 1 -0.000146663 -0.000913847 0.000238932 19 1 -0.002705657 -0.001134331 0.001805516 ------------------------------------------------------------------- Cartesian Forces: Max 0.009051271 RMS 0.002447345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013065747 RMS 0.001865213 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -3.99D-05 DEPred=-4.99D-04 R= 8.00D-02 Trust test= 8.00D-02 RLast= 1.76D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00627 0.01260 0.01351 0.01607 0.01704 Eigenvalues --- 0.01963 0.02087 0.02105 0.02117 0.02120 Eigenvalues --- 0.02127 0.02441 0.03852 0.04637 0.05883 Eigenvalues --- 0.10652 0.11954 0.13906 0.15842 0.15988 Eigenvalues --- 0.15996 0.16000 0.16010 0.16201 0.21210 Eigenvalues --- 0.21995 0.22559 0.23398 0.24699 0.24791 Eigenvalues --- 0.31638 0.32569 0.32713 0.32964 0.33428 Eigenvalues --- 0.33800 0.34867 0.34905 0.34995 0.35009 Eigenvalues --- 0.36601 0.41034 0.43499 0.44873 0.45648 Eigenvalues --- 0.46029 0.49885 0.72576 0.885311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.68801313D-04 EMin= 6.27170023D-03 Quartic linear search produced a step of -0.47505. Iteration 1 RMS(Cart)= 0.03194776 RMS(Int)= 0.00074062 Iteration 2 RMS(Cart)= 0.00073041 RMS(Int)= 0.00014725 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014725 Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56052 -0.00058 -0.00079 -0.00073 -0.00152 2.55900 R2 2.73600 -0.00023 -0.00042 0.00241 0.00200 2.73800 R3 2.06014 -0.00001 0.00023 -0.00045 -0.00023 2.05991 R4 2.76218 -0.00193 0.00030 -0.00003 0.00026 2.76244 R5 2.05806 -0.00003 0.00007 -0.00014 -0.00007 2.05799 R6 2.76052 -0.00334 -0.00280 0.00561 0.00277 2.76329 R7 2.61141 -0.01307 -0.00945 -0.00264 -0.01207 2.59934 R8 2.75465 -0.00046 0.00036 0.00151 0.00186 2.75651 R9 2.59583 -0.00296 0.00027 -0.00872 -0.00848 2.58735 R10 2.55985 -0.00016 0.00005 -0.00182 -0.00177 2.55808 R11 2.06048 0.00009 -0.00024 0.00070 0.00046 2.06094 R12 2.05534 0.00002 0.00004 -0.00012 -0.00008 2.05526 R13 2.05027 -0.00219 -0.00194 -0.00033 -0.00227 2.04800 R14 4.46648 -0.00047 0.00000 0.00000 0.00000 4.46648 R15 2.05352 -0.00141 -0.00321 0.00316 -0.00005 2.05347 R16 2.04849 -0.00022 -0.00109 0.00111 0.00002 2.04851 R17 3.91173 -0.00163 0.00000 0.00000 0.00000 3.91173 R18 2.05165 -0.00093 -0.00124 -0.00033 -0.00157 2.05009 R19 2.76888 -0.00707 -0.00799 -0.00252 -0.01050 2.75837 R20 2.70258 -0.00087 0.00108 -0.00419 -0.00311 2.69947 A1 2.10976 -0.00023 -0.00036 0.00043 0.00008 2.10984 A2 2.12084 0.00004 -0.00068 0.00192 0.00124 2.12209 A3 2.05257 0.00019 0.00099 -0.00231 -0.00131 2.05126 A4 2.12141 -0.00013 0.00001 0.00033 0.00033 2.12174 A5 2.11902 0.00012 -0.00064 0.00181 0.00118 2.12020 A6 2.04269 0.00001 0.00062 -0.00216 -0.00154 2.04115 A7 2.04952 0.00088 0.00031 0.00025 0.00055 2.05006 A8 2.10610 -0.00022 -0.00025 -0.00093 -0.00116 2.10494 A9 2.12033 -0.00061 -0.00058 0.00241 0.00178 2.12211 A10 2.06457 0.00014 -0.00026 -0.00157 -0.00179 2.06278 A11 2.10479 -0.00070 0.00177 -0.00129 0.00042 2.10521 A12 2.10648 0.00051 -0.00281 0.00327 0.00056 2.10705 A13 2.12214 -0.00028 0.00006 0.00097 0.00102 2.12316 A14 2.04222 0.00022 0.00032 -0.00158 -0.00124 2.04098 A15 2.11876 0.00006 -0.00038 0.00061 0.00024 2.11900 A16 2.09822 -0.00038 -0.00037 0.00054 0.00018 2.09840 A17 2.05804 0.00022 0.00080 -0.00210 -0.00129 2.05675 A18 2.12693 0.00016 -0.00047 0.00157 0.00111 2.12804 A19 2.13184 -0.00074 -0.00502 -0.00039 -0.00613 2.12570 A20 2.15583 -0.00118 -0.00040 -0.00876 -0.00988 2.14595 A21 1.94966 0.00096 -0.00135 -0.00661 -0.00873 1.94092 A22 2.15905 0.00013 0.00557 -0.00546 0.00001 2.15906 A23 1.67916 -0.00240 -0.00229 -0.00474 -0.00713 1.67203 A24 2.13121 0.00012 -0.00443 0.00792 0.00357 2.13479 A25 1.47645 0.00040 0.00724 -0.02766 -0.02042 1.45603 A26 1.98010 -0.00002 0.00024 -0.00208 -0.00182 1.97828 A27 1.70079 0.00090 -0.01288 0.02952 0.01683 1.71762 A28 2.10553 0.00289 -0.01050 0.02659 0.01589 2.12142 A29 2.22848 -0.00004 -0.00480 0.01587 0.01108 2.23955 D1 0.02805 -0.00011 0.00980 -0.02348 -0.01366 0.01439 D2 -3.12675 -0.00043 0.00901 -0.02494 -0.01591 3.14052 D3 -3.11768 0.00002 0.00412 -0.01098 -0.00685 -3.12453 D4 0.01070 -0.00030 0.00333 -0.01244 -0.00910 0.00159 D5 -0.00150 0.00013 0.00134 -0.00286 -0.00153 -0.00303 D6 3.13778 -0.00001 -0.00379 0.00592 0.00212 3.13990 D7 -3.13911 0.00001 0.00682 -0.01490 -0.00807 3.13601 D8 0.00017 -0.00013 0.00169 -0.00612 -0.00442 -0.00426 D9 -0.02142 -0.00007 -0.01262 0.03145 0.01884 -0.00258 D10 -3.03589 -0.00051 -0.00819 0.01618 0.00803 -3.02786 D11 3.13283 0.00024 -0.01185 0.03283 0.02097 -3.12938 D12 0.11837 -0.00020 -0.00742 0.01756 0.01016 0.12853 D13 -0.00996 0.00020 0.00479 -0.01422 -0.00944 -0.01941 D14 -3.02252 0.00060 0.01549 -0.01807 -0.00262 -3.02514 D15 3.00340 0.00068 0.00035 0.00092 0.00125 3.00465 D16 -0.00916 0.00107 0.01105 -0.00293 0.00808 -0.00108 D17 -0.03024 -0.00038 0.00529 -0.02411 -0.01871 -0.04895 D18 -2.82427 0.00295 0.02864 0.03504 0.06354 -2.76073 D19 -3.03949 -0.00095 0.00983 -0.03983 -0.02987 -3.06936 D20 0.44967 0.00238 0.03318 0.01932 0.05239 0.50206 D21 0.03627 -0.00019 0.00589 -0.01087 -0.00496 0.03131 D22 -3.11734 0.00001 0.00664 -0.01015 -0.00350 -3.12084 D23 3.04869 -0.00068 -0.00441 -0.00737 -0.01180 3.03689 D24 -0.10491 -0.00048 -0.00366 -0.00665 -0.01034 -0.11525 D25 -0.42603 0.00113 -0.00550 0.02649 0.02097 -0.40506 D26 1.10341 0.00004 0.00218 -0.01042 -0.00833 1.09507 D27 2.89829 -0.00044 -0.01585 0.02408 0.00815 2.90644 D28 2.84771 0.00157 0.00522 0.02292 0.02815 2.87586 D29 -1.90604 0.00047 0.01290 -0.01399 -0.00116 -1.90720 D30 -0.11116 -0.00001 -0.00512 0.02051 0.01532 -0.09583 D31 -0.03109 0.00003 -0.00921 0.02003 0.01081 -0.02028 D32 3.11291 0.00018 -0.00389 0.01091 0.00701 3.11992 D33 3.12304 -0.00018 -0.01000 0.01930 0.00929 3.13233 D34 -0.01614 -0.00003 -0.00468 0.01017 0.00549 -0.01065 D35 -1.02744 0.00002 -0.00188 0.03858 0.03657 -0.99087 D36 1.12618 0.00027 0.00431 0.03140 0.03582 1.16200 D37 3.09845 0.00025 0.00577 0.02508 0.03087 3.12933 D38 -1.75084 -0.00164 -0.04803 -0.02258 -0.07061 -1.82145 Item Value Threshold Converged? Maximum Force 0.013061 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.197154 0.001800 NO RMS Displacement 0.031958 0.001200 NO Predicted change in Energy=-4.582134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071411 -0.903686 -0.169180 2 6 0 -1.893703 -1.453732 0.210576 3 6 0 -0.779164 -0.630155 0.675815 4 6 0 -0.980536 0.817682 0.713923 5 6 0 -2.263467 1.346979 0.264833 6 6 0 -3.263985 0.532130 -0.144354 7 1 0 0.618716 -2.260171 0.838108 8 1 0 -3.908006 -1.518551 -0.501259 9 1 0 -1.738753 -2.531606 0.196659 10 6 0 0.449688 -1.193607 0.929730 11 6 0 0.059086 1.658866 1.007554 12 1 0 -2.384521 2.430689 0.283050 13 1 0 -4.229069 0.920755 -0.461293 14 1 0 0.939881 1.355843 1.562068 15 8 0 1.210392 1.150115 -0.635786 16 16 0 1.608455 -0.230764 -0.891427 17 8 0 2.886910 -0.835618 -0.690646 18 1 0 0.004792 2.729037 0.838127 19 1 0 1.187988 -0.733101 1.580618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354165 0.000000 3 C 2.458298 1.461822 0.000000 4 C 2.848638 2.499311 1.462270 0.000000 5 C 2.430357 2.825536 2.506217 1.458681 0.000000 6 C 1.448886 2.438708 2.863201 2.456078 1.353680 7 H 4.058536 2.712266 2.153453 3.470764 4.652651 8 H 1.090058 2.137365 3.458960 3.937605 3.391558 9 H 2.135401 1.089043 2.183098 3.472778 3.914511 10 C 3.699972 2.465021 1.375511 2.477377 3.775961 11 C 4.213239 3.759897 2.460148 1.369169 2.458284 12 H 3.434296 3.915978 3.478535 2.181426 1.090602 13 H 2.180387 3.397577 3.949706 3.456114 2.138344 14 H 4.918654 4.213008 2.772138 2.167249 3.456058 15 O 4.771756 4.139052 2.974558 2.594685 3.594102 16 S 4.782845 3.869777 2.883832 3.221686 4.337971 17 O 5.981484 4.903929 3.917848 4.434338 5.674774 18 H 4.865631 4.636125 3.453274 2.153967 2.717305 19 H 4.607969 3.448644 2.167707 2.803317 4.239171 6 7 8 9 10 6 C 0.000000 7 H 4.882370 0.000000 8 H 2.178861 4.778611 0.000000 9 H 3.439346 2.458209 2.493799 0.000000 10 C 4.233579 1.083754 4.598132 2.667753 0.000000 11 C 3.693132 3.962417 5.301916 4.631396 2.880144 12 H 2.135569 5.597472 4.304956 5.004883 4.646124 13 H 1.087597 5.942032 2.460668 4.307363 5.319421 14 H 4.611168 3.701732 6.001789 4.914436 2.672048 15 O 4.543507 3.761980 5.773896 4.790145 2.919340 16 S 4.988065 2.844181 5.678201 4.204950 2.363561 17 O 6.324767 3.084014 6.831775 5.006041 2.948529 18 H 4.059134 5.026838 5.928401 5.579049 3.948856 19 H 4.939272 1.790903 5.560603 3.703482 1.086650 11 12 13 14 15 11 C 0.000000 12 H 2.663050 0.000000 13 H 4.592450 2.497259 0.000000 14 H 1.084024 3.720596 5.567884 0.000000 15 O 2.070000 3.925243 5.447090 2.223974 0.000000 16 S 3.094733 4.940303 5.965543 2.997324 1.459669 17 O 4.135568 6.277327 7.333117 3.697045 2.599396 18 H 1.084859 2.471020 4.783717 1.812220 2.473638 19 H 2.706350 4.945309 6.020727 2.103709 2.908514 16 17 18 19 16 S 0.000000 17 O 1.428499 0.000000 18 H 3.784642 4.832237 0.000000 19 H 2.557371 2.838218 3.733316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710797 -1.134447 -0.460553 2 6 0 -1.565092 -1.556083 0.125405 3 6 0 -0.582359 -0.610928 0.652512 4 6 0 -0.880005 0.814692 0.521180 5 6 0 -2.118596 1.201464 -0.145192 6 6 0 -2.997111 0.278744 -0.602628 7 1 0 0.881033 -2.107236 1.159371 8 1 0 -3.451078 -1.839080 -0.839635 9 1 0 -1.340559 -2.615752 0.238105 10 6 0 0.632410 -1.053029 1.122526 11 6 0 0.051672 1.756390 0.867308 12 1 0 -2.310621 2.269930 -0.249690 13 1 0 -3.931158 0.562064 -1.082370 14 1 0 0.863565 1.572530 1.561666 15 8 0 1.452699 1.195159 -0.549394 16 16 0 1.970902 -0.167952 -0.612840 17 8 0 3.244808 -0.652022 -0.184528 18 1 0 -0.047174 2.800013 0.588021 19 1 0 1.240762 -0.481152 1.817992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9940596 0.6942542 0.5956262 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3033894978 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005986 0.000418 -0.001850 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356727680577E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208936 0.000661252 0.000317812 2 6 0.001205756 0.000702722 -0.000218858 3 6 0.002386098 -0.000003411 0.001199589 4 6 -0.001000837 -0.003543190 -0.000905899 5 6 0.000917812 0.000007115 0.000258023 6 6 -0.000380754 -0.000966172 -0.000047450 7 1 0.000080661 0.001064504 -0.001076710 8 1 0.000041437 -0.000135644 -0.000035745 9 1 -0.000108163 -0.000053200 0.000037447 10 6 -0.003862731 0.001615838 0.000342891 11 6 0.001165849 0.001767531 0.000505181 12 1 -0.000103853 0.000002638 0.000004507 13 1 0.000037976 0.000093568 -0.000126693 14 1 0.000534447 0.000100497 -0.000485630 15 8 0.000783007 -0.003949357 -0.000031643 16 16 -0.000698957 0.002801671 0.002346824 17 8 -0.000386411 0.000164787 -0.000115542 18 1 -0.000123913 -0.000518025 -0.000035168 19 1 -0.000278489 0.000186878 -0.001932937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949357 RMS 0.001226530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005484465 RMS 0.001002222 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.65D-04 DEPred=-4.58D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.0091D+00 4.4781D-01 Trust test= 7.96D-01 RLast= 1.49D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00601 0.01151 0.01297 0.01643 0.01861 Eigenvalues --- 0.02084 0.02101 0.02117 0.02117 0.02126 Eigenvalues --- 0.02373 0.02931 0.04112 0.04757 0.05653 Eigenvalues --- 0.09962 0.11993 0.13905 0.15857 0.15990 Eigenvalues --- 0.15998 0.16002 0.16064 0.16247 0.21596 Eigenvalues --- 0.21999 0.22646 0.23794 0.24683 0.25607 Eigenvalues --- 0.31718 0.32576 0.32735 0.32961 0.33471 Eigenvalues --- 0.34820 0.34868 0.34933 0.34995 0.35055 Eigenvalues --- 0.38744 0.41225 0.44009 0.45397 0.45839 Eigenvalues --- 0.46234 0.51587 0.70443 0.883951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.44616267D-04 EMin= 6.00645191D-03 Quartic linear search produced a step of -0.15985. Iteration 1 RMS(Cart)= 0.01100896 RMS(Int)= 0.00017503 Iteration 2 RMS(Cart)= 0.00017442 RMS(Int)= 0.00005063 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005063 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55900 -0.00020 0.00024 -0.00086 -0.00061 2.55839 R2 2.73800 -0.00084 -0.00032 0.00021 -0.00011 2.73789 R3 2.05991 0.00006 0.00004 -0.00006 -0.00003 2.05989 R4 2.76244 -0.00106 -0.00004 -0.00076 -0.00079 2.76165 R5 2.05799 0.00004 0.00001 0.00005 0.00006 2.05806 R6 2.76329 -0.00276 -0.00044 -0.00025 -0.00069 2.76260 R7 2.59934 -0.00548 0.00193 -0.01078 -0.00885 2.59049 R8 2.75651 -0.00031 -0.00030 0.00069 0.00039 2.75690 R9 2.58735 0.00234 0.00136 -0.00002 0.00134 2.58869 R10 2.55808 0.00046 0.00028 -0.00038 -0.00010 2.55799 R11 2.06094 0.00001 -0.00007 0.00033 0.00025 2.06119 R12 2.05526 0.00004 0.00001 0.00001 0.00002 2.05528 R13 2.04800 -0.00094 0.00036 -0.00262 -0.00226 2.04574 R14 4.46648 -0.00147 0.00000 0.00000 0.00000 4.46648 R15 2.05347 -0.00127 0.00001 -0.00156 -0.00155 2.05192 R16 2.04851 0.00016 0.00000 0.00043 0.00042 2.04893 R17 3.91173 -0.00052 0.00000 0.00000 0.00000 3.91173 R18 2.05009 -0.00050 0.00025 -0.00177 -0.00152 2.04857 R19 2.75837 -0.00367 0.00168 -0.01085 -0.00918 2.74920 R20 2.69947 -0.00043 0.00050 -0.00265 -0.00215 2.69732 A1 2.10984 -0.00038 -0.00001 -0.00051 -0.00052 2.10932 A2 2.12209 0.00006 -0.00020 0.00074 0.00054 2.12263 A3 2.05126 0.00032 0.00021 -0.00023 -0.00002 2.05124 A4 2.12174 0.00003 -0.00005 0.00060 0.00055 2.12229 A5 2.12020 -0.00011 -0.00019 0.00016 -0.00003 2.12017 A6 2.04115 0.00008 0.00025 -0.00081 -0.00057 2.04058 A7 2.05006 0.00085 -0.00009 0.00081 0.00073 2.05079 A8 2.10494 -0.00023 0.00019 -0.00193 -0.00175 2.10319 A9 2.12211 -0.00069 -0.00028 0.00042 0.00013 2.12223 A10 2.06278 -0.00037 0.00029 -0.00165 -0.00136 2.06142 A11 2.10521 0.00080 -0.00007 0.00200 0.00194 2.10715 A12 2.10705 -0.00043 -0.00009 -0.00056 -0.00065 2.10639 A13 2.12316 0.00016 -0.00016 0.00119 0.00103 2.12418 A14 2.04098 0.00002 0.00020 -0.00084 -0.00064 2.04034 A15 2.11900 -0.00018 -0.00004 -0.00034 -0.00038 2.11862 A16 2.09840 -0.00030 -0.00003 -0.00033 -0.00036 2.09804 A17 2.05675 0.00023 0.00021 -0.00043 -0.00022 2.05652 A18 2.12804 0.00007 -0.00018 0.00076 0.00059 2.12863 A19 2.12570 0.00013 0.00098 0.00636 0.00707 2.13278 A20 2.14595 0.00030 0.00158 0.00342 0.00473 2.15068 A21 1.94092 0.00031 0.00140 0.00430 0.00542 1.94635 A22 2.15906 0.00087 0.00000 0.00097 0.00098 2.16004 A23 1.67203 0.00137 0.00114 0.00074 0.00189 1.67392 A24 2.13479 -0.00084 -0.00057 0.00175 0.00117 2.13595 A25 1.45603 -0.00180 0.00326 -0.01683 -0.01356 1.44247 A26 1.97828 -0.00002 0.00029 -0.00214 -0.00184 1.97645 A27 1.71762 0.00038 -0.00269 0.01198 0.00927 1.72689 A28 2.12142 -0.00004 -0.00254 0.01347 0.01094 2.13237 A29 2.23955 0.00009 -0.00177 0.00899 0.00722 2.24677 D1 0.01439 0.00023 0.00218 -0.00390 -0.00172 0.01268 D2 3.14052 0.00028 0.00254 -0.00762 -0.00508 3.13544 D3 -3.12453 -0.00001 0.00110 -0.00321 -0.00211 -3.12664 D4 0.00159 0.00004 0.00146 -0.00692 -0.00547 -0.00388 D5 -0.00303 -0.00015 0.00024 -0.00196 -0.00171 -0.00474 D6 3.13990 -0.00018 -0.00034 -0.00229 -0.00262 3.13727 D7 3.13601 0.00007 0.00129 -0.00262 -0.00133 3.13467 D8 -0.00426 0.00004 0.00071 -0.00295 -0.00225 -0.00650 D9 -0.00258 -0.00007 -0.00301 0.00569 0.00268 0.00010 D10 -3.02786 0.00064 -0.00128 0.01226 0.01097 -3.01689 D11 -3.12938 -0.00012 -0.00335 0.00924 0.00589 -3.12349 D12 0.12853 0.00059 -0.00162 0.01580 0.01417 0.14271 D13 -0.01941 -0.00015 0.00151 -0.00190 -0.00039 -0.01980 D14 -3.02514 -0.00015 0.00042 -0.00014 0.00028 -3.02486 D15 3.00465 -0.00083 -0.00020 -0.00870 -0.00891 2.99574 D16 -0.00108 -0.00083 -0.00129 -0.00694 -0.00823 -0.00931 D17 -0.04895 0.00067 0.00299 0.03336 0.03640 -0.01256 D18 -2.76073 -0.00156 -0.01016 -0.00853 -0.01872 -2.77945 D19 -3.06936 0.00130 0.00477 0.04019 0.04500 -3.02436 D20 0.50206 -0.00093 -0.00837 -0.00171 -0.01013 0.49193 D21 0.03131 0.00022 0.00079 -0.00374 -0.00295 0.02835 D22 -3.12084 0.00004 0.00056 -0.00310 -0.00254 -3.12338 D23 3.03689 0.00032 0.00189 -0.00530 -0.00342 3.03347 D24 -0.11525 0.00015 0.00165 -0.00466 -0.00301 -0.11826 D25 -0.40506 -0.00021 -0.00335 0.01221 0.00886 -0.39619 D26 1.09507 -0.00142 0.00133 -0.00749 -0.00615 1.08892 D27 2.90644 -0.00025 -0.00130 0.00798 0.00668 2.91312 D28 2.87586 -0.00022 -0.00450 0.01411 0.00961 2.88546 D29 -1.90720 -0.00142 0.00019 -0.00560 -0.00541 -1.91261 D30 -0.09583 -0.00026 -0.00245 0.00987 0.00742 -0.08841 D31 -0.02028 -0.00008 -0.00173 0.00577 0.00404 -0.01624 D32 3.11992 -0.00004 -0.00112 0.00611 0.00499 3.12491 D33 3.13233 0.00011 -0.00148 0.00510 0.00361 3.13594 D34 -0.01065 0.00014 -0.00088 0.00544 0.00456 -0.00609 D35 -0.99087 -0.00098 -0.00585 0.01616 0.01034 -0.98053 D36 1.16200 -0.00029 -0.00573 0.01632 0.01060 1.17260 D37 3.12933 -0.00054 -0.00494 0.01151 0.00655 3.13588 D38 -1.82145 -0.00010 0.01129 -0.01920 -0.00791 -1.82936 Item Value Threshold Converged? Maximum Force 0.005490 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.064780 0.001800 NO RMS Displacement 0.011019 0.001200 NO Predicted change in Energy=-1.374945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072544 -0.904689 -0.167231 2 6 0 -1.896713 -1.453556 0.218838 3 6 0 -0.782900 -0.629383 0.683437 4 6 0 -0.982715 0.818398 0.717621 5 6 0 -2.265019 1.346222 0.264346 6 6 0 -3.264147 0.531284 -0.147878 7 1 0 0.627989 -2.250353 0.803828 8 1 0 -3.908208 -1.519997 -0.500787 9 1 0 -1.743585 -2.531801 0.213683 10 6 0 0.442943 -1.191221 0.930050 11 6 0 0.056364 1.661736 1.010297 12 1 0 -2.386537 2.430028 0.281709 13 1 0 -4.226972 0.919479 -0.472168 14 1 0 0.940818 1.359952 1.560079 15 8 0 1.218569 1.142392 -0.622021 16 16 0 1.614875 -0.232506 -0.884850 17 8 0 2.888352 -0.847401 -0.691170 18 1 0 0.000423 2.731471 0.843832 19 1 0 1.192299 -0.728952 1.565502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353840 0.000000 3 C 2.458028 1.461401 0.000000 4 C 2.849452 2.499190 1.461904 0.000000 5 C 2.430011 2.824265 2.505060 1.458890 0.000000 6 C 1.448829 2.438021 2.862659 2.456919 1.353628 7 H 4.055578 2.711313 2.152358 3.466848 4.647137 8 H 1.090044 2.137378 3.458776 3.938415 3.391269 9 H 2.135116 1.089076 2.182379 3.472277 3.913249 10 C 3.693884 2.459397 1.370829 2.473095 3.770257 11 C 4.214638 3.761111 2.461793 1.369877 2.458619 12 H 3.434019 3.914857 3.477503 2.181303 1.090735 13 H 2.180202 3.396894 3.949180 3.457024 2.138649 14 H 4.921308 4.215013 2.774375 2.168639 3.457818 15 O 4.776089 4.141373 2.974774 2.597165 3.600358 16 S 4.789437 3.878188 2.892466 3.227970 4.343571 17 O 5.984153 4.908399 3.926215 4.443506 5.681745 18 H 4.866933 4.637262 3.454658 2.154609 2.717894 19 H 4.606749 3.446817 2.165493 2.800693 4.237027 6 7 8 9 10 6 C 0.000000 7 H 4.877701 0.000000 8 H 2.178787 4.776246 0.000000 9 H 3.438797 2.460050 2.493954 0.000000 10 C 4.227466 1.082559 4.592157 2.662938 0.000000 11 C 3.693925 3.959018 5.303265 4.632511 2.880147 12 H 2.135409 5.591595 4.304704 5.003774 4.641093 13 H 1.087608 5.936888 2.460380 4.306847 5.313132 14 H 4.613625 3.701902 6.004525 4.915744 2.674565 15 O 4.548956 3.727271 5.778135 4.792958 2.907967 16 S 4.993131 2.810210 5.684152 4.215778 2.363561 17 O 6.328442 3.051644 6.832412 5.011068 2.954080 18 H 4.059769 5.021356 5.929618 5.580384 3.948515 19 H 4.937993 1.792555 5.559718 3.700958 1.085830 11 12 13 14 15 11 C 0.000000 12 H 2.662494 0.000000 13 H 4.592996 2.497456 0.000000 14 H 1.084248 3.721637 5.570466 0.000000 15 O 2.070000 3.933386 5.452161 2.210439 0.000000 16 S 3.099789 4.945831 5.968631 2.994654 1.454813 17 O 4.148604 6.285896 7.334689 3.705863 2.598506 18 H 1.084054 2.470714 4.783935 1.810640 2.481487 19 H 2.704439 4.943212 6.019794 2.103994 2.878867 16 17 18 19 16 S 0.000000 17 O 1.427359 0.000000 18 H 3.792092 4.848164 0.000000 19 H 2.535597 2.825454 3.730403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711431 -1.138329 -0.457546 2 6 0 -1.567761 -1.555493 0.134803 3 6 0 -0.586425 -0.607332 0.657934 4 6 0 -0.883597 0.817304 0.519134 5 6 0 -2.121673 1.199081 -0.151518 6 6 0 -2.997638 0.273885 -0.608688 7 1 0 0.896991 -2.094439 1.127654 8 1 0 -3.450002 -1.845318 -0.835535 9 1 0 -1.345020 -2.614315 0.258769 10 6 0 0.627024 -1.046105 1.120740 11 6 0 0.046708 1.762979 0.860881 12 1 0 -2.315257 2.267025 -0.259803 13 1 0 -3.928968 0.553938 -1.095602 14 1 0 0.863381 1.583024 1.550994 15 8 0 1.457476 1.190655 -0.541645 16 16 0 1.975997 -0.166921 -0.609499 17 8 0 3.247398 -0.659421 -0.187200 18 1 0 -0.055435 2.805418 0.581485 19 1 0 1.248110 -0.470412 1.800341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9968369 0.6931400 0.5944890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3417066068 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001523 0.000351 -0.000124 Ang= 0.18 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) = -0.367885737347E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309211 0.000446190 0.000164801 2 6 0.000280055 0.000166669 -0.000152065 3 6 -0.000021973 0.001040843 0.000088551 4 6 -0.000286828 -0.001650939 -0.000112124 5 6 0.000669812 0.000279539 0.000269391 6 6 -0.000229092 -0.000648691 -0.000094829 7 1 -0.000721300 -0.000058776 0.000673827 8 1 0.000040308 -0.000147385 0.000016758 9 1 -0.000088029 -0.000095357 -0.000108020 10 6 0.001059331 0.000230242 -0.000860503 11 6 -0.000147239 0.000532472 0.001136092 12 1 -0.000095437 -0.000044530 -0.000040352 13 1 0.000034762 0.000128329 -0.000008959 14 1 0.000205690 0.000087617 -0.000194584 15 8 0.000546784 -0.001062823 -0.000777309 16 16 -0.000245501 0.001273924 0.000782111 17 8 0.000014854 -0.000151204 -0.000007048 18 1 -0.000165382 -0.000316367 -0.000339776 19 1 -0.000541605 -0.000009755 -0.000435964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650939 RMS 0.000516090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274286 RMS 0.000365264 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.12D-04 DEPred=-1.37D-04 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 1.0091D+00 2.3067D-01 Trust test= 8.12D-01 RLast= 7.69D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00628 0.01229 0.01473 0.01662 0.01842 Eigenvalues --- 0.02089 0.02102 0.02117 0.02118 0.02126 Eigenvalues --- 0.02402 0.03901 0.04028 0.04434 0.05660 Eigenvalues --- 0.09959 0.11986 0.13592 0.15840 0.15997 Eigenvalues --- 0.15999 0.16004 0.16097 0.16403 0.21505 Eigenvalues --- 0.22000 0.22644 0.23807 0.24755 0.25546 Eigenvalues --- 0.31561 0.32633 0.32731 0.32933 0.33463 Eigenvalues --- 0.34867 0.34899 0.34994 0.35005 0.36288 Eigenvalues --- 0.38733 0.41210 0.44300 0.45413 0.45909 Eigenvalues --- 0.46214 0.50819 0.65023 0.883821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.42390016D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84683 0.15317 Iteration 1 RMS(Cart)= 0.00727916 RMS(Int)= 0.00003755 Iteration 2 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55839 0.00001 0.00009 -0.00014 -0.00005 2.55834 R2 2.73789 -0.00050 0.00002 -0.00062 -0.00060 2.73729 R3 2.05989 0.00005 0.00000 0.00013 0.00013 2.06002 R4 2.76165 0.00007 0.00012 0.00039 0.00051 2.76216 R5 2.05806 0.00008 -0.00001 0.00023 0.00022 2.05827 R6 2.76260 -0.00105 0.00011 -0.00249 -0.00239 2.76021 R7 2.59049 -0.00037 0.00136 -0.00105 0.00031 2.59080 R8 2.75690 -0.00020 -0.00006 -0.00003 -0.00009 2.75681 R9 2.58869 0.00055 -0.00021 0.00173 0.00153 2.59022 R10 2.55799 0.00028 0.00002 0.00041 0.00042 2.55841 R11 2.06119 -0.00003 -0.00004 -0.00003 -0.00007 2.06112 R12 2.05528 0.00002 0.00000 0.00005 0.00004 2.05532 R13 2.04574 -0.00014 0.00035 -0.00088 -0.00053 2.04521 R14 4.46648 -0.00009 0.00000 0.00000 0.00000 4.46648 R15 2.05192 -0.00063 0.00024 -0.00172 -0.00149 2.05043 R16 2.04893 0.00004 -0.00006 0.00010 0.00003 2.04896 R17 3.91173 0.00024 0.00000 0.00000 0.00000 3.91173 R18 2.04857 -0.00025 0.00023 -0.00091 -0.00068 2.04788 R19 2.74920 -0.00127 0.00141 -0.00526 -0.00385 2.74535 R20 2.69732 0.00008 0.00033 -0.00035 -0.00002 2.69729 A1 2.10932 -0.00020 0.00008 -0.00058 -0.00050 2.10882 A2 2.12263 -0.00005 -0.00008 -0.00046 -0.00054 2.12208 A3 2.05124 0.00025 0.00000 0.00104 0.00105 2.05229 A4 2.12229 0.00014 -0.00009 0.00052 0.00043 2.12273 A5 2.12017 -0.00021 0.00001 -0.00100 -0.00100 2.11917 A6 2.04058 0.00006 0.00009 0.00044 0.00052 2.04111 A7 2.05079 0.00006 -0.00011 0.00007 -0.00004 2.05075 A8 2.10319 -0.00044 0.00027 -0.00025 0.00002 2.10321 A9 2.12223 0.00038 -0.00002 0.00039 0.00037 2.12261 A10 2.06142 -0.00004 0.00021 -0.00021 0.00000 2.06142 A11 2.10715 0.00091 -0.00030 0.00226 0.00196 2.10910 A12 2.10639 -0.00085 0.00010 -0.00198 -0.00188 2.10452 A13 2.12418 0.00017 -0.00016 0.00054 0.00038 2.12456 A14 2.04034 0.00003 0.00010 0.00032 0.00042 2.04076 A15 2.11862 -0.00020 0.00006 -0.00087 -0.00081 2.11781 A16 2.09804 -0.00013 0.00006 -0.00041 -0.00035 2.09769 A17 2.05652 0.00020 0.00003 0.00084 0.00087 2.05740 A18 2.12863 -0.00007 -0.00009 -0.00043 -0.00052 2.12810 A19 2.13278 -0.00060 -0.00108 -0.00242 -0.00348 2.12929 A20 2.15068 -0.00010 -0.00073 -0.00117 -0.00188 2.14881 A21 1.94635 0.00045 -0.00083 0.00081 -0.00001 1.94634 A22 2.16004 0.00050 -0.00015 0.00343 0.00328 2.16331 A23 1.67392 0.00058 -0.00029 0.00068 0.00039 1.67431 A24 2.13595 -0.00058 -0.00018 -0.00282 -0.00301 2.13295 A25 1.44247 -0.00063 0.00208 -0.00556 -0.00348 1.43899 A26 1.97645 0.00010 0.00028 0.00048 0.00074 1.97719 A27 1.72689 -0.00005 -0.00142 -0.00169 -0.00311 1.72378 A28 2.13237 -0.00101 -0.00168 0.00127 -0.00042 2.13194 A29 2.24677 0.00034 -0.00111 0.00271 0.00160 2.24837 D1 0.01268 0.00008 0.00026 0.00328 0.00355 0.01622 D2 3.13544 0.00010 0.00078 0.00045 0.00123 3.13667 D3 -3.12664 0.00000 0.00032 0.00106 0.00139 -3.12526 D4 -0.00388 0.00002 0.00084 -0.00177 -0.00093 -0.00480 D5 -0.00474 -0.00010 0.00026 -0.00169 -0.00143 -0.00617 D6 3.13727 -0.00006 0.00040 -0.00294 -0.00254 3.13474 D7 3.13467 -0.00002 0.00020 0.00043 0.00064 3.13531 D8 -0.00650 0.00002 0.00034 -0.00081 -0.00047 -0.00697 D9 0.00010 0.00005 -0.00041 -0.00212 -0.00253 -0.00243 D10 -3.01689 0.00000 -0.00168 -0.00407 -0.00574 -3.02264 D11 -3.12349 0.00003 -0.00090 0.00061 -0.00029 -3.12379 D12 0.14271 -0.00002 -0.00217 -0.00134 -0.00351 0.13920 D13 -0.01980 -0.00015 0.00006 -0.00053 -0.00047 -0.02027 D14 -3.02486 -0.00016 -0.00004 -0.00092 -0.00096 -3.02582 D15 2.99574 -0.00016 0.00136 0.00139 0.00275 2.99850 D16 -0.00931 -0.00017 0.00126 0.00100 0.00226 -0.00705 D17 -0.01256 -0.00078 -0.00558 -0.01269 -0.01827 -0.03083 D18 -2.77945 -0.00004 0.00287 -0.00344 -0.00057 -2.78002 D19 -3.02436 -0.00080 -0.00689 -0.01470 -0.02159 -3.04595 D20 0.49193 -0.00007 0.00155 -0.00544 -0.00389 0.48804 D21 0.02835 0.00013 0.00045 0.00209 0.00254 0.03089 D22 -3.12338 0.00002 0.00039 0.00090 0.00129 -3.12209 D23 3.03347 0.00028 0.00052 0.00282 0.00334 3.03681 D24 -0.11826 0.00017 0.00046 0.00163 0.00209 -0.11617 D25 -0.39619 -0.00003 -0.00136 0.00265 0.00130 -0.39490 D26 1.08892 -0.00038 0.00094 -0.00343 -0.00250 1.08642 D27 2.91312 -0.00019 -0.00102 -0.00579 -0.00682 2.90630 D28 2.88546 -0.00011 -0.00147 0.00211 0.00064 2.88610 D29 -1.91261 -0.00045 0.00083 -0.00398 -0.00316 -1.91576 D30 -0.08841 -0.00027 -0.00114 -0.00633 -0.00747 -0.09588 D31 -0.01624 -0.00001 -0.00062 -0.00104 -0.00166 -0.01790 D32 3.12491 -0.00005 -0.00076 0.00026 -0.00051 3.12441 D33 3.13594 0.00011 -0.00055 0.00019 -0.00036 3.13558 D34 -0.00609 0.00007 -0.00070 0.00149 0.00079 -0.00530 D35 -0.98053 -0.00049 -0.00158 -0.00575 -0.00734 -0.98787 D36 1.17260 -0.00007 -0.00162 -0.00256 -0.00420 1.16841 D37 3.13588 -0.00004 -0.00100 -0.00261 -0.00360 3.13228 D38 -1.82936 0.00006 0.00121 0.00872 0.00993 -1.81943 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.027688 0.001800 NO RMS Displacement 0.007267 0.001200 NO Predicted change in Energy=-3.375705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075922 -0.904401 -0.164948 2 6 0 -1.898105 -1.453597 0.214455 3 6 0 -0.782650 -0.630487 0.677850 4 6 0 -0.981816 0.816029 0.715225 5 6 0 -2.264871 1.345067 0.265657 6 6 0 -3.266559 0.531349 -0.143483 7 1 0 0.618356 -2.256030 0.813107 8 1 0 -3.912497 -1.519846 -0.496186 9 1 0 -1.745737 -2.532048 0.206404 10 6 0 0.442786 -1.193852 0.923910 11 6 0 0.056951 1.661082 1.007843 12 1 0 -2.386035 2.428860 0.284037 13 1 0 -4.229802 0.921370 -0.464401 14 1 0 0.944534 1.362867 1.554555 15 8 0 1.220362 1.142961 -0.624004 16 16 0 1.625122 -0.228477 -0.880682 17 8 0 2.899281 -0.838521 -0.676518 18 1 0 -0.001710 2.729499 0.836277 19 1 0 1.191609 -0.730723 1.558017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353815 0.000000 3 C 2.458543 1.461672 0.000000 4 C 2.849538 2.498311 1.460642 0.000000 5 C 2.429677 2.823059 2.503937 1.458843 0.000000 6 C 1.448510 2.437375 2.862561 2.457330 1.353851 7 H 4.053540 2.708295 2.150232 3.465209 4.645492 8 H 1.090114 2.137094 3.459084 3.938619 3.391579 9 H 2.134604 1.089192 2.183055 3.471613 3.912165 10 C 3.694686 2.459790 1.370992 2.472380 3.769724 11 C 4.215689 3.762038 2.462745 1.370684 2.457959 12 H 3.433389 3.913616 3.476426 2.181508 1.090699 13 H 2.180492 3.396781 3.949158 3.457170 2.138564 14 H 4.925572 4.220063 2.779431 2.171251 3.458592 15 O 4.781263 4.143665 2.975231 2.598078 3.602665 16 S 4.803017 3.887593 2.896205 3.230177 4.349964 17 O 5.997425 4.918035 3.928640 4.442680 5.685440 18 H 4.863996 4.634789 3.453183 2.153283 2.713698 19 H 4.605497 3.445874 2.163895 2.797592 4.233953 6 7 8 9 10 6 C 0.000000 7 H 4.876178 0.000000 8 H 2.179229 4.773347 0.000000 9 H 3.437983 2.456259 2.492596 0.000000 10 C 4.227870 1.082277 4.592541 2.663685 0.000000 11 C 3.694261 3.961926 5.304424 4.634040 2.882110 12 H 2.135098 5.590570 4.304779 5.002661 4.640658 13 H 1.087631 5.935699 2.461956 4.306582 5.313628 14 H 4.616065 3.708443 6.008853 4.921933 2.680723 15 O 4.553837 3.739096 5.783867 4.795103 2.908841 16 S 5.004932 2.827273 5.699184 4.225031 2.363561 17 O 6.338632 3.070983 6.848142 5.022328 2.953303 18 H 4.055987 5.023994 5.926774 5.578732 3.949423 19 H 4.935909 1.791667 5.558270 3.701302 1.085043 11 12 13 14 15 11 C 0.000000 12 H 2.661119 0.000000 13 H 4.592485 2.496430 0.000000 14 H 1.084265 3.720651 5.571790 0.000000 15 O 2.070000 3.934993 5.457001 2.206935 0.000000 16 S 3.097761 4.950494 5.981268 2.987634 1.452776 17 O 4.142937 6.287528 7.346158 3.693891 2.597652 18 H 1.083694 2.465838 4.778896 1.810797 2.478505 19 H 2.703862 4.940195 6.017581 2.108121 2.876236 16 17 18 19 16 S 0.000000 17 O 1.427346 0.000000 18 H 3.787368 4.840978 0.000000 19 H 2.527339 2.814412 3.730691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720089 -1.132808 -0.456851 2 6 0 -1.573686 -1.554526 0.126869 3 6 0 -0.588028 -0.610700 0.650467 4 6 0 -0.882240 0.813952 0.519008 5 6 0 -2.121633 1.201384 -0.145841 6 6 0 -3.002979 0.280394 -0.601819 7 1 0 0.881410 -2.105928 1.128526 8 1 0 -3.461698 -1.837358 -0.833646 9 1 0 -1.353250 -2.614623 0.244936 10 6 0 0.624832 -1.054662 1.110344 11 6 0 0.049913 1.758573 0.861874 12 1 0 -2.313003 2.270089 -0.250121 13 1 0 -3.935288 0.565624 -1.083882 14 1 0 0.870283 1.578738 1.547646 15 8 0 1.459030 1.188397 -0.543185 16 16 0 1.982056 -0.165400 -0.608254 17 8 0 3.251853 -0.655707 -0.178684 18 1 0 -0.052364 2.799956 0.580003 19 1 0 1.247422 -0.481256 1.789242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0041082 0.6913687 0.5928669 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3025218676 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001482 0.000068 0.000518 Ang= -0.18 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) = -0.371362378422E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233166 0.000311932 -0.000026368 2 6 0.000348134 0.000014631 0.000134844 3 6 -0.000035155 0.000420998 0.000052838 4 6 0.000244238 -0.000515182 -0.000130958 5 6 0.000332510 0.000249979 0.000244987 6 6 -0.000095678 -0.000336962 -0.000060358 7 1 -0.000147534 -0.000006146 -0.000113268 8 1 0.000024316 -0.000065116 0.000038283 9 1 0.000006239 -0.000028282 -0.000118926 10 6 0.000223732 0.000236530 -0.000024315 11 6 -0.000457783 -0.000081240 0.000413809 12 1 -0.000054264 -0.000014369 -0.000053733 13 1 0.000027493 0.000071935 0.000011961 14 1 -0.000115186 0.000006682 -0.000038603 15 8 0.000147599 0.000393749 -0.000401858 16 16 0.000054129 -0.000595437 0.000269601 17 8 0.000009486 -0.000095510 -0.000033049 18 1 -0.000149964 -0.000009234 -0.000040830 19 1 -0.000129147 0.000041042 -0.000124058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595437 RMS 0.000213099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615484 RMS 0.000152742 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -3.48D-05 DEPred=-3.38D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 1.0091D+00 1.0975D-01 Trust test= 1.03D+00 RLast= 3.66D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00644 0.01295 0.01464 0.01680 0.01871 Eigenvalues --- 0.02090 0.02102 0.02108 0.02118 0.02128 Eigenvalues --- 0.02444 0.04019 0.04072 0.04582 0.05643 Eigenvalues --- 0.10010 0.12035 0.13201 0.15389 0.15972 Eigenvalues --- 0.15998 0.16004 0.16012 0.16142 0.21595 Eigenvalues --- 0.21997 0.22595 0.23662 0.24794 0.25524 Eigenvalues --- 0.31911 0.32450 0.32741 0.32886 0.33215 Eigenvalues --- 0.34863 0.34896 0.34989 0.34999 0.35658 Eigenvalues --- 0.40136 0.41375 0.44033 0.45296 0.46101 Eigenvalues --- 0.46543 0.52633 0.64175 0.884321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.04559334D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03866 -0.02880 -0.00986 Iteration 1 RMS(Cart)= 0.00301829 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55834 0.00019 -0.00001 0.00055 0.00054 2.55888 R2 2.73729 -0.00018 -0.00002 -0.00056 -0.00058 2.73671 R3 2.06002 0.00001 0.00000 0.00003 0.00003 2.06005 R4 2.76216 -0.00016 0.00001 -0.00054 -0.00053 2.76163 R5 2.05827 0.00003 0.00001 0.00010 0.00010 2.05838 R6 2.76021 -0.00062 -0.00010 -0.00177 -0.00186 2.75835 R7 2.59080 -0.00025 -0.00008 -0.00055 -0.00062 2.59018 R8 2.75681 -0.00016 0.00000 -0.00058 -0.00058 2.75624 R9 2.59022 -0.00043 0.00007 -0.00092 -0.00085 2.58937 R10 2.55841 0.00013 0.00002 0.00045 0.00046 2.55887 R11 2.06112 -0.00001 0.00000 -0.00004 -0.00004 2.06108 R12 2.05532 0.00000 0.00000 0.00000 0.00000 2.05533 R13 2.04521 -0.00001 -0.00004 -0.00001 -0.00005 2.04516 R14 4.46648 -0.00033 0.00000 0.00000 0.00000 4.46648 R15 2.05043 -0.00014 -0.00007 -0.00051 -0.00058 2.04985 R16 2.04896 -0.00012 0.00001 -0.00032 -0.00032 2.04865 R17 3.91173 0.00058 0.00000 0.00000 0.00000 3.91173 R18 2.04788 0.00001 -0.00004 0.00004 0.00000 2.04788 R19 2.74535 0.00059 -0.00024 0.00186 0.00162 2.74696 R20 2.69729 0.00004 -0.00002 0.00018 0.00016 2.69745 A1 2.10882 -0.00006 -0.00002 -0.00014 -0.00016 2.10866 A2 2.12208 -0.00005 -0.00002 -0.00051 -0.00053 2.12155 A3 2.05229 0.00010 0.00004 0.00065 0.00069 2.05298 A4 2.12273 -0.00002 0.00002 -0.00005 -0.00003 2.12270 A5 2.11917 -0.00003 -0.00004 -0.00033 -0.00037 2.11880 A6 2.04111 0.00005 0.00001 0.00039 0.00040 2.04151 A7 2.05075 0.00003 0.00001 0.00001 0.00001 2.05076 A8 2.10321 -0.00004 -0.00002 -0.00023 -0.00024 2.10297 A9 2.12261 0.00000 0.00002 0.00022 0.00023 2.12284 A10 2.06142 0.00017 -0.00001 0.00067 0.00065 2.06207 A11 2.10910 0.00009 0.00009 0.00078 0.00088 2.10998 A12 2.10452 -0.00025 -0.00008 -0.00118 -0.00126 2.10325 A13 2.12456 -0.00007 0.00002 -0.00032 -0.00030 2.12426 A14 2.04076 0.00011 0.00001 0.00072 0.00073 2.04149 A15 2.11781 -0.00004 -0.00004 -0.00039 -0.00043 2.11738 A16 2.09769 -0.00006 -0.00002 -0.00016 -0.00018 2.09751 A17 2.05740 0.00011 0.00003 0.00069 0.00072 2.05811 A18 2.12810 -0.00005 -0.00001 -0.00053 -0.00054 2.12756 A19 2.12929 -0.00017 -0.00006 -0.00133 -0.00140 2.12790 A20 2.14881 -0.00001 -0.00003 -0.00020 -0.00023 2.14857 A21 1.94634 0.00019 0.00005 0.00145 0.00150 1.94784 A22 2.16331 0.00005 0.00014 0.00042 0.00056 2.16387 A23 1.67431 0.00007 0.00003 0.00126 0.00130 1.67560 A24 2.13295 -0.00015 -0.00010 -0.00151 -0.00162 2.13133 A25 1.43899 -0.00008 -0.00027 0.00066 0.00039 1.43937 A26 1.97719 0.00009 0.00001 0.00083 0.00084 1.97803 A27 1.72378 0.00008 -0.00003 -0.00009 -0.00011 1.72367 A28 2.13194 -0.00015 0.00009 -0.00043 -0.00034 2.13161 A29 2.24837 0.00024 0.00013 0.00048 0.00061 2.24899 D1 0.01622 0.00004 0.00012 0.00191 0.00203 0.01825 D2 3.13667 0.00006 0.00000 0.00215 0.00214 3.13882 D3 -3.12526 0.00002 0.00003 0.00145 0.00148 -3.12377 D4 -0.00480 0.00004 -0.00009 0.00168 0.00159 -0.00321 D5 -0.00617 0.00000 -0.00007 0.00018 0.00011 -0.00606 D6 3.13474 -0.00001 -0.00012 -0.00053 -0.00065 3.13408 D7 3.13531 0.00001 0.00001 0.00063 0.00064 3.13595 D8 -0.00697 0.00000 -0.00004 -0.00008 -0.00012 -0.00709 D9 -0.00243 -0.00005 -0.00007 -0.00333 -0.00340 -0.00584 D10 -3.02264 -0.00002 -0.00011 -0.00334 -0.00345 -3.02609 D11 -3.12379 -0.00007 0.00005 -0.00355 -0.00350 -3.12729 D12 0.13920 -0.00004 0.00000 -0.00355 -0.00355 0.13565 D13 -0.02027 0.00003 -0.00002 0.00269 0.00266 -0.01761 D14 -3.02582 0.00003 -0.00003 0.00056 0.00053 -3.02529 D15 2.99850 -0.00001 0.00002 0.00266 0.00268 3.00117 D16 -0.00705 -0.00001 0.00001 0.00054 0.00054 -0.00651 D17 -0.03083 0.00002 -0.00035 0.00109 0.00074 -0.03009 D18 -2.78002 -0.00005 -0.00021 0.00106 0.00085 -2.77917 D19 -3.04595 0.00005 -0.00039 0.00110 0.00071 -3.04524 D20 0.48804 -0.00002 -0.00025 0.00107 0.00082 0.48886 D21 0.03089 0.00000 0.00007 -0.00076 -0.00069 0.03020 D22 -3.12209 0.00000 0.00002 -0.00032 -0.00029 -3.12238 D23 3.03681 0.00003 0.00010 0.00151 0.00161 3.03842 D24 -0.11617 0.00003 0.00005 0.00196 0.00201 -0.11416 D25 -0.39490 -0.00004 0.00014 -0.00278 -0.00264 -0.39754 D26 1.08642 -0.00009 -0.00016 -0.00112 -0.00128 1.08514 D27 2.90630 0.00001 -0.00020 -0.00078 -0.00098 2.90533 D28 2.88610 -0.00007 0.00012 -0.00510 -0.00498 2.88112 D29 -1.91576 -0.00012 -0.00018 -0.00345 -0.00362 -1.91939 D30 -0.09588 -0.00002 -0.00022 -0.00310 -0.00332 -0.09920 D31 -0.01790 -0.00001 -0.00002 -0.00073 -0.00075 -0.01865 D32 3.12441 0.00000 0.00003 0.00002 0.00005 3.12445 D33 3.13558 -0.00001 0.00002 -0.00119 -0.00117 3.13441 D34 -0.00530 0.00000 0.00008 -0.00045 -0.00038 -0.00567 D35 -0.98787 -0.00007 -0.00018 -0.00006 -0.00024 -0.98811 D36 1.16841 -0.00003 -0.00006 0.00028 0.00022 1.16863 D37 3.13228 0.00005 -0.00007 0.00120 0.00113 3.13340 D38 -1.81943 -0.00002 0.00031 0.00021 0.00051 -1.81891 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.010021 0.001800 NO RMS Displacement 0.003019 0.001200 NO Predicted change in Energy=-3.754133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076992 -0.904003 -0.163622 2 6 0 -1.897861 -1.453170 0.212751 3 6 0 -0.782672 -0.630296 0.676329 4 6 0 -0.981473 0.815285 0.713303 5 6 0 -2.264909 1.344972 0.266589 6 6 0 -3.267782 0.531395 -0.140735 7 1 0 0.616067 -2.256310 0.811293 8 1 0 -3.913669 -1.519967 -0.493691 9 1 0 -1.744879 -2.531563 0.201650 10 6 0 0.442149 -1.193972 0.922902 11 6 0 0.056386 1.660921 1.005343 12 1 0 -2.386098 2.428741 0.284869 13 1 0 -4.231385 0.922234 -0.459574 14 1 0 0.943241 1.364788 1.554033 15 8 0 1.223068 1.142665 -0.624125 16 16 0 1.630034 -0.229455 -0.878502 17 8 0 2.904149 -0.838735 -0.671215 18 1 0 -0.004333 2.728909 0.831830 19 1 0 1.190255 -0.731334 1.557689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354102 0.000000 3 C 2.458523 1.461393 0.000000 4 C 2.848885 2.497239 1.459655 0.000000 5 C 2.429495 2.822626 2.503317 1.458537 0.000000 6 C 1.448202 2.437239 2.862323 2.457068 1.354095 7 H 4.051898 2.706126 2.149095 3.463587 4.643917 8 H 1.090132 2.137056 3.458844 3.938021 3.391800 9 H 2.134690 1.089247 2.183112 3.470730 3.911799 10 C 3.694451 2.459093 1.370662 2.471385 3.768972 11 C 4.214661 3.760963 2.462102 1.370234 2.456419 12 H 3.433025 3.913158 3.475906 2.181689 1.090678 13 H 2.180676 3.397042 3.948955 3.456733 2.138468 14 H 4.925446 4.220400 2.780198 2.171015 3.456897 15 O 4.784498 4.144745 2.976166 2.599210 3.605591 16 S 4.808550 3.890289 2.898159 3.231918 4.354381 17 O 6.002995 4.921201 3.930899 4.444179 5.689219 18 H 4.861090 4.632330 3.451702 2.151931 2.710163 19 H 4.604576 3.444758 2.163202 2.796680 4.232747 6 7 8 9 10 6 C 0.000000 7 H 4.874623 0.000000 8 H 2.179411 4.771132 0.000000 9 H 3.437757 2.453874 2.492083 0.000000 10 C 4.227505 1.082251 4.591967 2.663164 0.000000 11 C 3.693159 3.961767 5.303442 4.633292 2.882017 12 H 2.135048 5.589260 4.304873 5.002270 4.640056 13 H 1.087632 5.934310 2.463017 4.306813 5.313331 14 H 4.615138 3.710938 6.008707 4.923056 2.682662 15 O 4.557966 3.739239 5.787287 4.794848 2.909123 16 S 5.011167 2.826956 5.704923 4.225691 2.363561 17 O 6.344399 3.072892 6.854067 5.024044 2.954462 18 H 4.052783 5.023716 5.923923 5.576664 3.949257 19 H 4.934898 1.792303 5.556990 3.700631 1.084736 11 12 13 14 15 11 C 0.000000 12 H 2.659766 0.000000 13 H 4.590928 2.495765 0.000000 14 H 1.084097 3.718503 5.570208 0.000000 15 O 2.070000 3.937809 5.461385 2.207263 0.000000 16 S 3.098187 4.954670 5.988165 2.988398 1.453631 17 O 4.143535 6.291042 7.352662 3.694916 2.598884 18 H 1.083693 2.462127 4.774910 1.811159 2.478404 19 H 2.704372 4.939275 6.016461 2.110630 2.876327 16 17 18 19 16 S 0.000000 17 O 1.427431 0.000000 18 H 3.787916 4.842158 0.000000 19 H 2.525929 2.813713 3.731915 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722615 -1.132275 -0.456164 2 6 0 -1.574243 -1.554386 0.124058 3 6 0 -0.588748 -0.611031 0.648034 4 6 0 -0.882657 0.812738 0.517295 5 6 0 -2.123142 1.201333 -0.144159 6 6 0 -3.006008 0.280753 -0.598750 7 1 0 0.878828 -2.107090 1.124096 8 1 0 -3.464532 -1.837081 -0.831923 9 1 0 -1.352647 -2.614700 0.238463 10 6 0 0.623661 -1.055479 1.107647 11 6 0 0.048687 1.757691 0.859645 12 1 0 -2.314653 2.270050 -0.247817 13 1 0 -3.939215 0.567164 -1.078371 14 1 0 0.868200 1.579696 1.546655 15 8 0 1.460245 1.188819 -0.543491 16 16 0 1.985270 -0.165200 -0.606951 17 8 0 3.254745 -0.654627 -0.175148 18 1 0 -0.055522 2.798481 0.576295 19 1 0 1.245681 -0.482915 1.787288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0073755 0.6904829 0.5920146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2784713504 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 0.000113 -0.000041 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371694125039E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003361 0.000043491 0.000005679 2 6 -0.000071409 -0.000057143 -0.000007272 3 6 -0.000249881 0.000123070 -0.000107785 4 6 -0.000200663 -0.000264889 -0.000035335 5 6 -0.000102000 0.000131020 -0.000055818 6 6 0.000003136 -0.000055928 -0.000011188 7 1 -0.000013326 -0.000047943 -0.000052649 8 1 0.000016402 -0.000020176 0.000021937 9 1 -0.000005622 0.000001464 -0.000069683 10 6 0.000622658 -0.000008949 -0.000081156 11 6 0.000041478 0.000327463 0.000504502 12 1 -0.000035443 -0.000008433 -0.000024518 13 1 0.000005490 0.000023040 0.000025516 14 1 -0.000008418 -0.000011564 -0.000085164 15 8 0.000325697 -0.000254861 -0.000397454 16 16 -0.000201601 -0.000044173 0.000382089 17 8 -0.000109709 0.000011370 -0.000012481 18 1 -0.000015808 0.000083268 0.000002646 19 1 -0.000004341 0.000029874 -0.000001864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622658 RMS 0.000165590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465521 RMS 0.000105600 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.32D-06 DEPred=-3.75D-06 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.0091D+00 3.9610D-02 Trust test= 8.84D-01 RLast= 1.32D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 -1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00637 0.01182 0.01466 0.01647 0.01862 Eigenvalues --- 0.02081 0.02096 0.02105 0.02118 0.02131 Eigenvalues --- 0.02450 0.03773 0.04209 0.04473 0.05617 Eigenvalues --- 0.10105 0.11921 0.13742 0.14363 0.15977 Eigenvalues --- 0.16001 0.16005 0.16022 0.16137 0.21501 Eigenvalues --- 0.21995 0.22353 0.23608 0.24708 0.25913 Eigenvalues --- 0.31610 0.32302 0.32793 0.32975 0.34860 Eigenvalues --- 0.34861 0.34944 0.34996 0.35007 0.35421 Eigenvalues --- 0.41316 0.42274 0.43867 0.45639 0.46129 Eigenvalues --- 0.49823 0.52346 0.73546 0.893011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.70698248D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88871 0.14378 -0.02901 -0.00349 Iteration 1 RMS(Cart)= 0.00131778 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55888 0.00000 -0.00006 0.00009 0.00002 2.55890 R2 2.73671 0.00000 0.00004 -0.00014 -0.00010 2.73661 R3 2.06005 -0.00001 0.00000 -0.00001 -0.00001 2.06004 R4 2.76163 0.00009 0.00007 -0.00001 0.00006 2.76170 R5 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R6 2.75835 0.00012 0.00013 -0.00036 -0.00023 2.75812 R7 2.59018 0.00047 0.00005 0.00028 0.00033 2.59051 R8 2.75624 0.00016 0.00006 0.00021 0.00028 2.75651 R9 2.58937 0.00038 0.00015 0.00063 0.00078 2.59014 R10 2.55887 0.00000 -0.00004 0.00009 0.00005 2.55892 R11 2.06108 0.00000 0.00000 -0.00002 -0.00001 2.06107 R12 2.05533 0.00000 0.00000 -0.00001 -0.00001 2.05532 R13 2.04516 0.00005 -0.00002 0.00006 0.00004 2.04519 R14 4.46648 -0.00043 0.00000 0.00000 0.00000 4.46648 R15 2.04985 0.00001 0.00001 -0.00023 -0.00022 2.04964 R16 2.04865 -0.00005 0.00004 -0.00025 -0.00021 2.04844 R17 3.91173 0.00044 0.00000 0.00000 0.00000 3.91173 R18 2.04788 0.00008 -0.00003 0.00021 0.00018 2.04807 R19 2.74696 -0.00017 -0.00034 -0.00006 -0.00040 2.74657 R20 2.69745 -0.00010 -0.00003 -0.00008 -0.00010 2.69735 A1 2.10866 0.00005 0.00000 0.00008 0.00008 2.10873 A2 2.12155 -0.00005 0.00004 -0.00038 -0.00033 2.12122 A3 2.05298 0.00000 -0.00004 0.00030 0.00026 2.05323 A4 2.12270 0.00000 0.00002 -0.00003 -0.00002 2.12268 A5 2.11880 -0.00003 0.00001 -0.00023 -0.00022 2.11858 A6 2.04151 0.00003 -0.00003 0.00026 0.00023 2.04174 A7 2.05076 -0.00006 0.00000 -0.00008 -0.00008 2.05068 A8 2.10297 0.00003 0.00002 0.00000 0.00002 2.10299 A9 2.12284 0.00003 -0.00001 0.00012 0.00010 2.12294 A10 2.06207 0.00003 -0.00008 0.00026 0.00018 2.06225 A11 2.10998 -0.00006 -0.00003 0.00013 0.00010 2.11008 A12 2.10325 0.00003 0.00008 -0.00036 -0.00028 2.10298 A13 2.12426 -0.00005 0.00005 -0.00025 -0.00020 2.12406 A14 2.04149 0.00007 -0.00007 0.00053 0.00046 2.04195 A15 2.11738 -0.00002 0.00002 -0.00029 -0.00027 2.11711 A16 2.09751 0.00003 0.00001 0.00001 0.00002 2.09753 A17 2.05811 0.00002 -0.00005 0.00033 0.00028 2.05839 A18 2.12756 -0.00004 0.00005 -0.00034 -0.00030 2.12726 A19 2.12790 -0.00003 0.00007 -0.00045 -0.00038 2.12751 A20 2.14857 -0.00001 -0.00002 0.00005 0.00003 2.14860 A21 1.94784 0.00004 -0.00015 0.00097 0.00082 1.94865 A22 2.16387 -0.00005 0.00005 0.00002 0.00007 2.16394 A23 1.67560 -0.00015 -0.00013 -0.00016 -0.00029 1.67532 A24 2.13133 0.00006 0.00009 -0.00028 -0.00020 2.13113 A25 1.43937 0.00002 -0.00020 -0.00073 -0.00093 1.43844 A26 1.97803 0.00001 -0.00008 0.00036 0.00028 1.97832 A27 1.72367 0.00007 -0.00006 0.00031 0.00025 1.72392 A28 2.13161 -0.00016 0.00006 -0.00039 -0.00033 2.13128 A29 2.24899 0.00009 0.00001 0.00066 0.00067 2.24966 D1 0.01825 0.00002 -0.00012 0.00121 0.00109 0.01935 D2 3.13882 0.00002 -0.00022 0.00146 0.00124 3.14006 D3 -3.12377 0.00002 -0.00013 0.00117 0.00104 -3.12273 D4 -0.00321 0.00002 -0.00023 0.00142 0.00120 -0.00202 D5 -0.00606 0.00001 -0.00006 0.00034 0.00028 -0.00578 D6 3.13408 0.00001 -0.00002 0.00009 0.00007 3.13415 D7 3.13595 0.00001 -0.00006 0.00038 0.00032 3.13628 D8 -0.00709 0.00000 -0.00001 0.00013 0.00012 -0.00697 D9 -0.00584 -0.00003 0.00031 -0.00209 -0.00179 -0.00762 D10 -3.02609 -0.00005 0.00024 -0.00238 -0.00214 -3.02823 D11 -3.12729 -0.00003 0.00040 -0.00233 -0.00193 -3.12922 D12 0.13565 -0.00005 0.00033 -0.00261 -0.00228 0.13336 D13 -0.01761 0.00002 -0.00031 0.00147 0.00116 -0.01645 D14 -3.02529 0.00004 -0.00009 0.00119 0.00110 -3.02419 D15 3.00117 0.00004 -0.00024 0.00175 0.00151 3.00269 D16 -0.00651 0.00006 -0.00002 0.00147 0.00145 -0.00506 D17 -0.03009 0.00004 -0.00055 0.00054 -0.00001 -0.03010 D18 -2.77917 0.00000 -0.00018 -0.00147 -0.00165 -2.78081 D19 -3.04524 0.00002 -0.00062 0.00026 -0.00037 -3.04561 D20 0.48886 -0.00001 -0.00025 -0.00175 -0.00200 0.48686 D21 0.03020 0.00000 0.00015 -0.00003 0.00012 0.03032 D22 -3.12238 0.00000 0.00007 -0.00017 -0.00010 -3.12248 D23 3.03842 -0.00002 -0.00008 0.00030 0.00021 3.03863 D24 -0.11416 -0.00002 -0.00017 0.00016 -0.00001 -0.11417 D25 -0.39754 0.00006 0.00037 0.00058 0.00095 -0.39659 D26 1.08514 -0.00001 0.00004 -0.00040 -0.00036 1.08478 D27 2.90533 -0.00001 -0.00009 -0.00021 -0.00030 2.90502 D28 2.88112 0.00008 0.00061 0.00024 0.00085 2.88197 D29 -1.91939 0.00000 0.00028 -0.00074 -0.00046 -1.91985 D30 -0.09920 0.00000 0.00015 -0.00055 -0.00040 -0.09960 D31 -0.01865 -0.00002 0.00004 -0.00092 -0.00087 -0.01952 D32 3.12445 -0.00001 0.00000 -0.00066 -0.00066 3.12379 D33 3.13441 -0.00002 0.00013 -0.00078 -0.00064 3.13376 D34 -0.00567 -0.00001 0.00008 -0.00052 -0.00043 -0.00611 D35 -0.98811 0.00008 -0.00018 0.00153 0.00136 -0.98675 D36 1.16863 0.00004 -0.00012 0.00154 0.00141 1.17004 D37 3.13340 0.00005 -0.00022 0.00180 0.00158 3.13498 D38 -1.81891 0.00003 0.00024 -0.00142 -0.00118 -1.82009 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.006017 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-9.715749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076492 -0.903991 -0.164071 2 6 0 -1.897012 -1.453015 0.211461 3 6 0 -0.782327 -0.630134 0.676342 4 6 0 -0.981361 0.815290 0.713348 5 6 0 -2.264992 1.345056 0.266806 6 6 0 -3.267830 0.531266 -0.140263 7 1 0 0.615964 -2.256320 0.813070 8 1 0 -3.912896 -1.520315 -0.494143 9 1 0 -1.743532 -2.531327 0.198466 10 6 0 0.442333 -1.193895 0.924488 11 6 0 0.056593 1.661470 1.005404 12 1 0 -2.386685 2.428761 0.285095 13 1 0 -4.231645 0.922187 -0.458342 14 1 0 0.943881 1.365469 1.553248 15 8 0 1.223229 1.142599 -0.623900 16 16 0 1.628574 -0.229790 -0.878219 17 8 0 2.901846 -0.841098 -0.672098 18 1 0 -0.004536 2.729475 0.831536 19 1 0 1.190183 -0.730584 1.558889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354113 0.000000 3 C 2.458553 1.461428 0.000000 4 C 2.848747 2.497102 1.459533 0.000000 5 C 2.429486 2.822707 2.503476 1.458683 0.000000 6 C 1.448150 2.437257 2.862415 2.457084 1.354122 7 H 4.051892 2.705972 2.149045 3.463551 4.644160 8 H 1.090126 2.136865 3.458745 3.937890 3.391900 9 H 2.134582 1.089258 2.183304 3.470714 3.911897 10 C 3.694744 2.459286 1.370837 2.471500 3.769407 11 C 4.214911 3.761241 2.462421 1.370644 2.456705 12 H 3.432902 3.913233 3.476188 2.182115 1.090670 13 H 2.180802 3.397165 3.949051 3.456678 2.138313 14 H 4.925751 4.220772 2.780501 2.171333 3.457197 15 O 4.784096 4.143784 2.975814 2.599150 3.605833 16 S 4.806475 3.887601 2.896443 3.230641 4.353284 17 O 6.000214 4.917739 3.928858 4.443240 5.688323 18 H 4.861092 4.632406 3.451959 2.152268 2.710202 19 H 4.604691 3.445032 2.163279 2.796475 4.232728 6 7 8 9 10 6 C 0.000000 7 H 4.874765 0.000000 8 H 2.179524 4.770857 0.000000 9 H 3.437688 2.453689 2.491584 0.000000 10 C 4.227906 1.082270 4.592067 2.663426 0.000000 11 C 3.693468 3.962192 5.303700 4.633697 2.882438 12 H 2.134909 5.589691 4.304850 5.002363 4.640669 13 H 1.087627 5.934535 2.463473 4.306839 5.313764 14 H 4.615450 3.711165 6.008979 4.923682 2.682766 15 O 4.558207 3.739827 5.786858 4.793297 2.909727 16 S 5.009847 2.827130 5.702706 4.222254 2.363561 17 O 6.342802 3.071454 6.850818 5.019392 2.953431 18 H 4.052851 5.024293 5.923969 5.576820 3.949831 19 H 4.934903 1.792720 5.556980 3.701366 1.084621 11 12 13 14 15 11 C 0.000000 12 H 2.660299 0.000000 13 H 4.591086 2.495264 0.000000 14 H 1.083987 3.719069 5.570373 0.000000 15 O 2.070000 3.938524 5.461835 2.206282 0.000000 16 S 3.097745 4.954140 5.987112 2.987589 1.453421 17 O 4.143950 6.291006 7.351296 3.695230 2.599063 18 H 1.083791 2.462450 4.774780 1.811319 2.478685 19 H 2.704310 4.939433 6.016402 2.110482 2.876539 16 17 18 19 16 S 0.000000 17 O 1.427377 0.000000 18 H 3.787818 4.843239 0.000000 19 H 2.526357 2.814126 3.732077 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721406 -1.133184 -0.455905 2 6 0 -1.572411 -1.554543 0.123657 3 6 0 -0.587890 -0.610529 0.648372 4 6 0 -0.882515 0.812910 0.517010 5 6 0 -2.123384 1.200858 -0.144426 6 6 0 -3.005946 0.279581 -0.598276 7 1 0 0.879542 -2.105918 1.126749 8 1 0 -3.462806 -1.838751 -0.831238 9 1 0 -1.349698 -2.614777 0.236728 10 6 0 0.624321 -1.054310 1.109670 11 6 0 0.048580 1.758885 0.858857 12 1 0 -2.315761 2.269360 -0.248617 13 1 0 -3.939593 0.565587 -1.077271 14 1 0 0.868722 1.581574 1.545119 15 8 0 1.460237 1.189250 -0.543869 16 16 0 1.984128 -0.165004 -0.606862 17 8 0 3.253247 -0.655984 -0.175957 18 1 0 -0.056355 2.799464 0.574630 19 1 0 1.245935 -0.480607 1.788539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0064898 0.6908781 0.5922788 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2903779432 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 -0.000052 -0.000088 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371800893953E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009233 0.000007359 0.000010798 2 6 -0.000048592 -0.000044101 0.000013756 3 6 -0.000139858 0.000011494 -0.000034790 4 6 0.000018471 0.000153803 0.000027260 5 6 -0.000025275 0.000038351 -0.000001322 6 6 0.000017522 -0.000012729 -0.000002355 7 1 0.000022132 -0.000027911 -0.000023425 8 1 -0.000000145 0.000001436 -0.000003163 9 1 0.000006552 0.000010579 -0.000032433 10 6 0.000361771 0.000092423 -0.000251780 11 6 -0.000303847 0.000085555 0.000318387 12 1 0.000010186 -0.000015907 -0.000005725 13 1 -0.000006255 -0.000002656 0.000010727 14 1 -0.000011062 -0.000009454 -0.000017008 15 8 0.000282354 -0.000132416 -0.000384987 16 16 -0.000112589 -0.000198938 0.000316607 17 8 -0.000071566 0.000020978 -0.000019384 18 1 -0.000022317 0.000018578 0.000033467 19 1 0.000013284 0.000003559 0.000045368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384987 RMS 0.000123474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492314 RMS 0.000075721 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.07D-06 DEPred=-9.72D-07 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-03 DXNew= 1.0091D+00 2.1715D-02 Trust test= 1.10D+00 RLast= 7.24D-03 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00651 0.01030 0.01510 0.01616 0.01833 Eigenvalues --- 0.02067 0.02101 0.02109 0.02118 0.02130 Eigenvalues --- 0.02575 0.03108 0.04225 0.04591 0.05728 Eigenvalues --- 0.10350 0.11895 0.13616 0.15272 0.15985 Eigenvalues --- 0.16001 0.16013 0.16064 0.16140 0.21761 Eigenvalues --- 0.21994 0.22208 0.23563 0.24892 0.26357 Eigenvalues --- 0.31949 0.32496 0.32873 0.32978 0.34865 Eigenvalues --- 0.34881 0.34972 0.34996 0.35137 0.36370 Eigenvalues --- 0.41200 0.42250 0.43840 0.45638 0.46205 Eigenvalues --- 0.49984 0.55775 0.68509 0.883241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.82540336D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21084 -0.16549 -0.07523 0.02251 0.00736 Iteration 1 RMS(Cart)= 0.00089637 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55890 0.00000 0.00004 -0.00003 0.00001 2.55891 R2 2.73661 0.00001 -0.00003 -0.00005 -0.00008 2.73653 R3 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R4 2.76170 0.00004 -0.00002 0.00007 0.00005 2.76175 R5 2.05840 -0.00001 0.00000 -0.00002 -0.00002 2.05838 R6 2.75812 0.00009 -0.00006 0.00014 0.00008 2.75820 R7 2.59051 0.00023 0.00010 0.00039 0.00048 2.59099 R8 2.75651 0.00000 0.00003 0.00001 0.00004 2.75655 R9 2.59014 -0.00009 0.00007 -0.00017 -0.00010 2.59004 R10 2.55892 0.00000 0.00002 0.00002 0.00004 2.55896 R11 2.06107 -0.00002 0.00000 -0.00005 -0.00006 2.06101 R12 2.05532 0.00000 0.00000 0.00001 0.00000 2.05532 R13 2.04519 0.00003 0.00004 0.00004 0.00008 2.04527 R14 4.46648 -0.00037 0.00000 0.00000 0.00000 4.46648 R15 2.04964 0.00004 -0.00002 -0.00001 -0.00002 2.04961 R16 2.04844 -0.00002 -0.00006 -0.00005 -0.00011 2.04833 R17 3.91173 0.00049 0.00000 0.00000 0.00000 3.91173 R18 2.04807 0.00001 0.00007 -0.00001 0.00006 2.04813 R19 2.74657 0.00002 0.00017 -0.00032 -0.00015 2.74642 R20 2.69735 -0.00008 0.00000 -0.00016 -0.00016 2.69719 A1 2.10873 0.00002 0.00003 0.00003 0.00006 2.10880 A2 2.12122 -0.00001 -0.00008 -0.00005 -0.00013 2.12109 A3 2.05323 -0.00001 0.00005 0.00001 0.00007 2.05330 A4 2.12268 -0.00002 -0.00002 -0.00003 -0.00005 2.12263 A5 2.11858 0.00000 -0.00003 -0.00004 -0.00007 2.11851 A6 2.04174 0.00001 0.00006 0.00008 0.00013 2.04188 A7 2.05068 -0.00002 -0.00002 -0.00002 -0.00004 2.05064 A8 2.10299 0.00004 0.00000 -0.00004 -0.00003 2.10296 A9 2.12294 -0.00002 0.00002 0.00005 0.00007 2.12301 A10 2.06225 0.00001 0.00008 0.00001 0.00008 2.06234 A11 2.11008 -0.00006 -0.00001 0.00011 0.00010 2.11018 A12 2.10298 0.00005 -0.00006 -0.00011 -0.00016 2.10281 A13 2.12406 -0.00002 -0.00007 -0.00005 -0.00012 2.12394 A14 2.04195 0.00001 0.00012 0.00002 0.00014 2.04209 A15 2.11711 0.00002 -0.00005 0.00003 -0.00002 2.11709 A16 2.09753 0.00002 0.00001 0.00005 0.00006 2.09759 A17 2.05839 -0.00001 0.00007 -0.00001 0.00005 2.05845 A18 2.12726 -0.00001 -0.00008 -0.00004 -0.00012 2.12714 A19 2.12751 0.00002 -0.00009 -0.00005 -0.00014 2.12737 A20 2.14860 -0.00001 0.00002 -0.00016 -0.00014 2.14845 A21 1.94865 -0.00001 0.00020 0.00007 0.00027 1.94892 A22 2.16394 -0.00002 -0.00007 0.00002 -0.00004 2.16390 A23 1.67532 -0.00006 -0.00003 0.00036 0.00033 1.67565 A24 2.13113 0.00001 -0.00003 -0.00012 -0.00015 2.13098 A25 1.43844 -0.00001 0.00002 -0.00079 -0.00077 1.43767 A26 1.97832 0.00001 0.00009 0.00003 0.00012 1.97844 A27 1.72392 0.00008 0.00007 0.00083 0.00090 1.72482 A28 2.13128 -0.00005 -0.00015 0.00030 0.00015 2.13143 A29 2.24966 0.00004 0.00007 0.00046 0.00052 2.25018 D1 0.01935 0.00001 0.00023 0.00034 0.00057 0.01992 D2 3.14006 0.00002 0.00036 0.00066 0.00102 3.14108 D3 -3.12273 0.00000 0.00026 0.00008 0.00035 -3.12239 D4 -0.00202 0.00001 0.00039 0.00040 0.00079 -0.00122 D5 -0.00578 0.00001 0.00012 0.00020 0.00032 -0.00546 D6 3.13415 0.00000 0.00008 0.00009 0.00017 3.13432 D7 3.13628 0.00001 0.00009 0.00045 0.00054 3.13681 D8 -0.00697 0.00001 0.00005 0.00034 0.00038 -0.00659 D9 -0.00762 -0.00001 -0.00048 -0.00074 -0.00121 -0.00884 D10 -3.02823 -0.00001 -0.00052 -0.00073 -0.00125 -3.02948 D11 -3.12922 -0.00002 -0.00060 -0.00104 -0.00164 -3.13086 D12 0.13336 -0.00001 -0.00064 -0.00103 -0.00167 0.13169 D13 -0.01645 0.00001 0.00038 0.00060 0.00099 -0.01546 D14 -3.02419 0.00002 0.00028 0.00057 0.00086 -3.02334 D15 3.00269 0.00000 0.00042 0.00059 0.00101 3.00370 D16 -0.00506 0.00001 0.00032 0.00056 0.00088 -0.00417 D17 -0.03010 0.00002 0.00031 0.00047 0.00078 -0.02931 D18 -2.78081 0.00002 -0.00015 0.00091 0.00076 -2.78006 D19 -3.04561 0.00003 0.00027 0.00049 0.00076 -3.04485 D20 0.48686 0.00003 -0.00019 0.00093 0.00073 0.48759 D21 0.03032 0.00000 -0.00006 -0.00010 -0.00016 0.03017 D22 -3.12248 0.00001 -0.00005 -0.00010 -0.00016 -3.12264 D23 3.03863 -0.00001 0.00004 -0.00005 0.00000 3.03863 D24 -0.11417 -0.00001 0.00005 -0.00006 -0.00001 -0.11418 D25 -0.39659 0.00000 -0.00002 -0.00008 -0.00011 -0.39669 D26 1.08478 -0.00006 -0.00001 -0.00080 -0.00082 1.08396 D27 2.90502 0.00000 0.00005 0.00041 0.00046 2.90548 D28 2.88197 0.00001 -0.00014 -0.00012 -0.00026 2.88171 D29 -1.91985 -0.00005 -0.00013 -0.00084 -0.00097 -1.92082 D30 -0.09960 0.00001 -0.00007 0.00037 0.00030 -0.09930 D31 -0.01952 -0.00001 -0.00020 -0.00032 -0.00052 -0.02004 D32 3.12379 -0.00001 -0.00016 -0.00020 -0.00036 3.12343 D33 3.13376 -0.00001 -0.00021 -0.00031 -0.00052 3.13325 D34 -0.00611 -0.00001 -0.00017 -0.00019 -0.00036 -0.00646 D35 -0.98675 0.00001 0.00042 -0.00035 0.00007 -0.98669 D36 1.17004 0.00000 0.00036 -0.00039 -0.00004 1.17000 D37 3.13498 0.00000 0.00044 -0.00051 -0.00007 3.13491 D38 -1.82009 -0.00001 -0.00046 0.00027 -0.00019 -1.82028 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004104 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-2.624621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076586 -0.903882 -0.163954 2 6 0 -1.896833 -1.452886 0.210762 3 6 0 -0.782314 -0.630010 0.676136 4 6 0 -0.981396 0.815453 0.713035 5 6 0 -2.265270 1.345220 0.267124 6 6 0 -3.268221 0.531281 -0.139448 7 1 0 0.616101 -2.256336 0.812833 8 1 0 -3.912906 -1.520296 -0.494073 9 1 0 -1.742953 -2.531113 0.196295 10 6 0 0.442431 -1.193943 0.924887 11 6 0 0.056524 1.661782 1.004531 12 1 0 -2.387107 2.428877 0.285440 13 1 0 -4.232310 0.922172 -0.456738 14 1 0 0.943965 1.365980 1.552116 15 8 0 1.223781 1.142049 -0.624054 16 16 0 1.629418 -0.230316 -0.877585 17 8 0 2.902436 -0.841875 -0.671220 18 1 0 -0.005122 2.729820 0.830850 19 1 0 1.189658 -0.730876 1.560181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354118 0.000000 3 C 2.458545 1.461456 0.000000 4 C 2.848692 2.497132 1.459575 0.000000 5 C 2.429511 2.822822 2.503594 1.458706 0.000000 6 C 1.448108 2.437267 2.862430 2.457041 1.354145 7 H 4.052059 2.706078 2.149229 3.463791 4.644492 8 H 1.090126 2.136793 3.458700 3.937840 3.391947 9 H 2.134535 1.089248 2.183408 3.470806 3.912006 10 C 3.695023 2.459509 1.371094 2.471809 3.769835 11 C 4.214780 3.761228 2.462479 1.370591 2.456565 12 H 3.432874 3.913315 3.476319 2.182201 1.090638 13 H 2.180801 3.397191 3.949069 3.456617 2.138268 14 H 4.925648 4.220826 2.780531 2.171209 3.456997 15 O 4.784421 4.143530 2.975752 2.599476 3.606793 16 S 4.807228 3.887625 2.896593 3.231107 4.354454 17 O 6.000823 4.917745 3.929075 4.443765 5.689381 18 H 4.860794 4.632290 3.452017 2.152160 2.709829 19 H 4.604716 3.445092 2.163419 2.796831 4.233048 6 7 8 9 10 6 C 0.000000 7 H 4.874998 0.000000 8 H 2.179528 4.770919 0.000000 9 H 3.437648 2.453723 2.491397 0.000000 10 C 4.228256 1.082310 4.592267 2.663602 0.000000 11 C 3.693325 3.962515 5.303566 4.633761 2.882783 12 H 2.134892 5.590047 4.304843 5.002438 4.641122 13 H 1.087629 5.934797 2.463546 4.306800 5.314136 14 H 4.615260 3.711497 6.008883 4.923933 2.682939 15 O 4.559162 3.739377 5.787100 4.792348 2.909740 16 S 5.011162 2.826496 5.703375 4.221347 2.363561 17 O 6.343922 3.070902 6.851315 5.018540 2.953495 18 H 4.052514 5.024738 5.923654 5.576750 3.950325 19 H 4.935023 1.792910 5.556914 3.701519 1.084609 11 12 13 14 15 11 C 0.000000 12 H 2.660237 0.000000 13 H 4.590907 2.495147 0.000000 14 H 1.083928 3.718906 5.570124 0.000000 15 O 2.070000 3.939748 5.463082 2.205484 0.000000 16 S 3.097804 4.955443 5.988756 2.986881 1.453343 17 O 4.144352 6.292240 7.352718 3.695058 2.599242 18 H 1.083822 2.462091 4.774368 1.811367 2.479509 19 H 2.705097 4.939863 6.016499 2.111216 2.877480 16 17 18 19 16 S 0.000000 17 O 1.427293 0.000000 18 H 3.788519 4.844286 0.000000 19 H 2.527182 2.815152 3.733073 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721516 -1.133540 -0.455722 2 6 0 -1.571991 -1.554688 0.122950 3 6 0 -0.587849 -0.610440 0.648035 4 6 0 -0.882826 0.812961 0.516597 5 6 0 -2.124174 1.200686 -0.144120 6 6 0 -3.006755 0.279112 -0.597396 7 1 0 0.880086 -2.105653 1.126253 8 1 0 -3.462708 -1.839349 -0.831011 9 1 0 -1.348446 -2.614890 0.234582 10 6 0 0.624515 -1.054078 1.109832 11 6 0 0.048135 1.759229 0.857784 12 1 0 -2.316931 2.269091 -0.248273 13 1 0 -3.940891 0.564940 -1.075548 14 1 0 0.868559 1.582274 1.543707 15 8 0 1.460340 1.189159 -0.544214 16 16 0 1.984692 -0.164867 -0.606456 17 8 0 3.253692 -0.655825 -0.175452 18 1 0 -0.057589 2.799796 0.573687 19 1 0 1.245351 -0.480458 1.789464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069351 0.6907225 0.5921105 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2810486825 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000009 -0.000070 Ang= 0.01 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) = -0.371829206949E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010335 -0.000015638 0.000004314 2 6 0.000004070 -0.000009444 -0.000001355 3 6 0.000058877 -0.000071464 -0.000007123 4 6 -0.000020085 0.000080571 0.000009974 5 6 -0.000034794 -0.000027942 -0.000010126 6 6 0.000019104 0.000029623 0.000007042 7 1 0.000010688 -0.000000457 0.000006500 8 1 -0.000008003 0.000006836 -0.000007109 9 1 0.000008339 0.000009188 0.000000225 10 6 0.000121750 0.000195997 -0.000334391 11 6 -0.000289230 0.000118531 0.000370365 12 1 0.000014915 -0.000006416 0.000002667 13 1 -0.000009635 -0.000008653 0.000004638 14 1 0.000017200 -0.000002943 0.000005969 15 8 0.000277731 -0.000089247 -0.000389686 16 16 -0.000176737 -0.000226609 0.000316614 17 8 -0.000021613 0.000009219 -0.000005576 18 1 0.000003961 0.000003345 0.000016425 19 1 0.000013127 0.000005503 0.000010634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389686 RMS 0.000121516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490950 RMS 0.000070959 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -2.83D-07 DEPred=-2.62D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.73D-03 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 1 -1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00659 0.00867 0.01479 0.01646 0.01860 Eigenvalues --- 0.02076 0.02097 0.02111 0.02118 0.02135 Eigenvalues --- 0.02605 0.02808 0.04242 0.04572 0.05703 Eigenvalues --- 0.10389 0.12005 0.14285 0.15471 0.15982 Eigenvalues --- 0.16002 0.16013 0.16069 0.16162 0.21798 Eigenvalues --- 0.21998 0.22305 0.23706 0.25082 0.26932 Eigenvalues --- 0.31997 0.32585 0.32928 0.33011 0.34673 Eigenvalues --- 0.34878 0.34910 0.35000 0.35017 0.36377 Eigenvalues --- 0.41414 0.42720 0.44389 0.45627 0.46374 Eigenvalues --- 0.50743 0.56190 0.73819 0.877211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.64882688D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99179 0.06941 -0.06061 -0.01296 0.01237 Iteration 1 RMS(Cart)= 0.00039205 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55891 0.00000 0.00000 0.00000 0.00000 2.55892 R2 2.73653 0.00002 0.00000 0.00001 0.00002 2.73654 R3 2.06004 0.00000 0.00000 0.00001 0.00001 2.06005 R4 2.76175 -0.00001 0.00000 -0.00001 -0.00001 2.76174 R5 2.05838 -0.00001 0.00000 -0.00002 -0.00002 2.05836 R6 2.75820 0.00002 0.00001 0.00009 0.00010 2.75830 R7 2.59099 -0.00007 0.00001 -0.00010 -0.00009 2.59090 R8 2.75655 -0.00001 0.00002 -0.00002 0.00000 2.75656 R9 2.59004 -0.00001 0.00003 0.00000 0.00003 2.59007 R10 2.55896 -0.00001 0.00000 -0.00002 -0.00003 2.55894 R11 2.06101 -0.00001 0.00000 -0.00003 -0.00003 2.06098 R12 2.05532 0.00000 0.00000 0.00001 0.00001 2.05533 R13 2.04527 0.00000 0.00001 0.00002 0.00002 2.04529 R14 4.46648 -0.00039 0.00000 0.00000 0.00000 4.46648 R15 2.04961 0.00002 0.00000 0.00005 0.00005 2.04967 R16 2.04833 0.00002 -0.00001 0.00005 0.00004 2.04837 R17 3.91173 0.00049 0.00000 0.00000 0.00000 3.91173 R18 2.04813 0.00000 0.00002 -0.00001 0.00001 2.04814 R19 2.74642 0.00005 0.00003 0.00008 0.00010 2.74652 R20 2.69719 -0.00002 0.00000 -0.00005 -0.00006 2.69714 A1 2.10880 0.00000 0.00001 0.00000 0.00001 2.10881 A2 2.12109 0.00001 -0.00001 0.00006 0.00004 2.12113 A3 2.05330 -0.00001 0.00000 -0.00006 -0.00006 2.05324 A4 2.12263 -0.00001 -0.00001 -0.00003 -0.00004 2.12259 A5 2.11851 0.00002 0.00000 0.00006 0.00006 2.11857 A6 2.04188 0.00000 0.00001 -0.00002 -0.00002 2.04186 A7 2.05064 0.00001 0.00000 0.00004 0.00003 2.05067 A8 2.10296 0.00002 0.00000 0.00001 0.00001 2.10297 A9 2.12301 -0.00003 0.00000 -0.00002 -0.00002 2.12299 A10 2.06234 0.00000 0.00001 -0.00004 -0.00003 2.06230 A11 2.11018 -0.00007 -0.00002 -0.00008 -0.00009 2.11009 A12 2.10281 0.00008 0.00001 0.00012 0.00013 2.10294 A13 2.12394 0.00000 -0.00002 0.00001 0.00000 2.12394 A14 2.04209 -0.00001 0.00002 -0.00009 -0.00007 2.04202 A15 2.11709 0.00002 -0.00001 0.00008 0.00007 2.11717 A16 2.09759 0.00001 0.00000 0.00002 0.00003 2.09762 A17 2.05845 -0.00001 0.00001 -0.00007 -0.00006 2.05839 A18 2.12714 0.00001 -0.00001 0.00005 0.00003 2.12718 A19 2.12737 0.00002 0.00002 0.00006 0.00008 2.12745 A20 2.14845 0.00000 0.00003 -0.00005 -0.00002 2.14843 A21 1.94892 -0.00001 0.00005 -0.00004 0.00001 1.94894 A22 2.16390 -0.00001 -0.00004 0.00002 -0.00002 2.16388 A23 1.67565 -0.00006 -0.00002 0.00007 0.00004 1.67569 A24 2.13098 0.00002 0.00003 0.00002 0.00004 2.13103 A25 1.43767 0.00000 -0.00001 -0.00025 -0.00026 1.43741 A26 1.97844 -0.00001 0.00001 -0.00005 -0.00005 1.97839 A27 1.72482 0.00006 0.00005 0.00031 0.00035 1.72518 A28 2.13143 -0.00007 -0.00002 0.00007 0.00005 2.13148 A29 2.25018 0.00000 0.00002 0.00013 0.00014 2.25033 D1 0.01992 0.00000 0.00002 0.00004 0.00006 0.01998 D2 3.14108 0.00000 0.00005 0.00001 0.00007 3.14115 D3 -3.12239 0.00000 0.00004 0.00001 0.00006 -3.12233 D4 -0.00122 0.00000 0.00008 -0.00002 0.00006 -0.00116 D5 -0.00546 0.00000 0.00003 0.00020 0.00023 -0.00523 D6 3.13432 0.00000 0.00003 0.00017 0.00020 3.13452 D7 3.13681 0.00001 0.00001 0.00023 0.00023 3.13705 D8 -0.00659 0.00000 0.00001 0.00020 0.00021 -0.00638 D9 -0.00884 0.00000 -0.00007 -0.00028 -0.00035 -0.00919 D10 -3.02948 0.00000 -0.00005 -0.00052 -0.00057 -3.03005 D11 -3.13086 0.00000 -0.00010 -0.00025 -0.00036 -3.13121 D12 0.13169 0.00000 -0.00008 -0.00050 -0.00058 0.13111 D13 -0.01546 0.00000 0.00007 0.00028 0.00035 -0.01511 D14 -3.02334 0.00000 0.00007 0.00027 0.00034 -3.02300 D15 3.00370 0.00000 0.00005 0.00053 0.00058 3.00428 D16 -0.00417 0.00000 0.00005 0.00052 0.00057 -0.00360 D17 -0.02931 0.00000 0.00022 -0.00024 -0.00002 -0.02933 D18 -2.78006 0.00000 -0.00010 -0.00014 -0.00024 -2.78030 D19 -3.04485 0.00000 0.00024 -0.00050 -0.00026 -3.04511 D20 0.48759 0.00000 -0.00008 -0.00040 -0.00048 0.48711 D21 0.03017 0.00001 -0.00002 -0.00006 -0.00008 0.03009 D22 -3.12264 0.00000 -0.00002 -0.00006 -0.00008 -3.12272 D23 3.03863 -0.00001 -0.00003 -0.00006 -0.00009 3.03854 D24 -0.11418 -0.00001 -0.00003 -0.00006 -0.00008 -0.11426 D25 -0.39669 0.00000 0.00004 -0.00004 0.00000 -0.39669 D26 1.08396 -0.00005 0.00001 -0.00030 -0.00028 1.08368 D27 2.90548 -0.00002 0.00006 0.00012 0.00018 2.90566 D28 2.88171 0.00001 0.00004 -0.00004 0.00000 2.88172 D29 -1.92082 -0.00004 0.00002 -0.00030 -0.00028 -1.92110 D30 -0.09930 -0.00001 0.00006 0.00012 0.00019 -0.09911 D31 -0.02004 -0.00001 -0.00003 -0.00019 -0.00022 -0.02026 D32 3.12343 -0.00001 -0.00003 -0.00016 -0.00019 3.12325 D33 3.13325 -0.00001 -0.00003 -0.00018 -0.00022 3.13303 D34 -0.00646 0.00000 -0.00003 -0.00015 -0.00019 -0.00665 D35 -0.98669 0.00001 0.00017 0.00007 0.00024 -0.98644 D36 1.17000 0.00001 0.00014 0.00007 0.00021 1.17022 D37 3.13491 -0.00001 0.00014 -0.00004 0.00011 3.13502 D38 -1.82028 0.00000 -0.00019 -0.00014 -0.00033 -1.82062 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-4.624079D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4481 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4615 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4596 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3711 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3541 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0876 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0823 -DE/DX = 0.0 ! ! R14 R(10,16) 2.3636 -DE/DX = -0.0004 ! ! R15 R(10,19) 1.0846 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,15) 2.07 -DE/DX = 0.0005 ! ! R18 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4533 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4273 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8252 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6176 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3817 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9909 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4931 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4905 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6398 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1633 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9044 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4823 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.693 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0032 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3006 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9403 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8764 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8896 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.0974 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6652 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9821 -DE/DX = 0.0 ! ! A23 A(4,11,15) 96.0074 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.0963 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.3724 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3563 -DE/DX = 0.0 ! ! A27 A(15,11,18) 98.8251 -DE/DX = 0.0001 ! ! A28 A(11,15,16) 122.1219 -DE/DX = -0.0001 ! ! A29 A(15,16,17) 128.926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1412 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9707 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8995 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0701 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.313 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.5833 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7262 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3775 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5063 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5762 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.3848 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5453 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8859 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.2244 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.0993 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2392 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.6795 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -159.2854 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.4573 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.9368 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.7286 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9141 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1007 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.542 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.7288 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 62.1063 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4716 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.11 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.0548 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.6895 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1484 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9595 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.5218 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3703 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.533 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 67.0363 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 179.6172 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) -104.2946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076586 -0.903882 -0.163954 2 6 0 -1.896833 -1.452886 0.210762 3 6 0 -0.782314 -0.630010 0.676136 4 6 0 -0.981396 0.815453 0.713035 5 6 0 -2.265270 1.345220 0.267124 6 6 0 -3.268221 0.531281 -0.139448 7 1 0 0.616101 -2.256336 0.812833 8 1 0 -3.912906 -1.520296 -0.494073 9 1 0 -1.742953 -2.531113 0.196295 10 6 0 0.442431 -1.193943 0.924887 11 6 0 0.056524 1.661782 1.004531 12 1 0 -2.387107 2.428877 0.285440 13 1 0 -4.232310 0.922172 -0.456738 14 1 0 0.943965 1.365980 1.552116 15 8 0 1.223781 1.142049 -0.624054 16 16 0 1.629418 -0.230316 -0.877585 17 8 0 2.902436 -0.841875 -0.671220 18 1 0 -0.005122 2.729820 0.830850 19 1 0 1.189658 -0.730876 1.560181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354118 0.000000 3 C 2.458545 1.461456 0.000000 4 C 2.848692 2.497132 1.459575 0.000000 5 C 2.429511 2.822822 2.503594 1.458706 0.000000 6 C 1.448108 2.437267 2.862430 2.457041 1.354145 7 H 4.052059 2.706078 2.149229 3.463791 4.644492 8 H 1.090126 2.136793 3.458700 3.937840 3.391947 9 H 2.134535 1.089248 2.183408 3.470806 3.912006 10 C 3.695023 2.459509 1.371094 2.471809 3.769835 11 C 4.214780 3.761228 2.462479 1.370591 2.456565 12 H 3.432874 3.913315 3.476319 2.182201 1.090638 13 H 2.180801 3.397191 3.949069 3.456617 2.138268 14 H 4.925648 4.220826 2.780531 2.171209 3.456997 15 O 4.784421 4.143530 2.975752 2.599476 3.606793 16 S 4.807228 3.887625 2.896593 3.231107 4.354454 17 O 6.000823 4.917745 3.929075 4.443765 5.689381 18 H 4.860794 4.632290 3.452017 2.152160 2.709829 19 H 4.604716 3.445092 2.163419 2.796831 4.233048 6 7 8 9 10 6 C 0.000000 7 H 4.874998 0.000000 8 H 2.179528 4.770919 0.000000 9 H 3.437648 2.453723 2.491397 0.000000 10 C 4.228256 1.082310 4.592267 2.663602 0.000000 11 C 3.693325 3.962515 5.303566 4.633761 2.882783 12 H 2.134892 5.590047 4.304843 5.002438 4.641122 13 H 1.087629 5.934797 2.463546 4.306800 5.314136 14 H 4.615260 3.711497 6.008883 4.923933 2.682939 15 O 4.559162 3.739377 5.787100 4.792348 2.909740 16 S 5.011162 2.826496 5.703375 4.221347 2.363561 17 O 6.343922 3.070902 6.851315 5.018540 2.953495 18 H 4.052514 5.024738 5.923654 5.576750 3.950325 19 H 4.935023 1.792910 5.556914 3.701519 1.084609 11 12 13 14 15 11 C 0.000000 12 H 2.660237 0.000000 13 H 4.590907 2.495147 0.000000 14 H 1.083928 3.718906 5.570124 0.000000 15 O 2.070000 3.939748 5.463082 2.205484 0.000000 16 S 3.097804 4.955443 5.988756 2.986881 1.453343 17 O 4.144352 6.292240 7.352718 3.695058 2.599242 18 H 1.083822 2.462091 4.774368 1.811367 2.479509 19 H 2.705097 4.939863 6.016499 2.111216 2.877480 16 17 18 19 16 S 0.000000 17 O 1.427293 0.000000 18 H 3.788519 4.844286 0.000000 19 H 2.527182 2.815152 3.733073 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721516 -1.133540 -0.455722 2 6 0 -1.571991 -1.554688 0.122950 3 6 0 -0.587849 -0.610440 0.648035 4 6 0 -0.882826 0.812961 0.516597 5 6 0 -2.124174 1.200686 -0.144120 6 6 0 -3.006755 0.279112 -0.597396 7 1 0 0.880086 -2.105653 1.126253 8 1 0 -3.462708 -1.839349 -0.831011 9 1 0 -1.348446 -2.614890 0.234582 10 6 0 0.624515 -1.054078 1.109832 11 6 0 0.048135 1.759229 0.857784 12 1 0 -2.316931 2.269091 -0.248273 13 1 0 -3.940891 0.564940 -1.075548 14 1 0 0.868559 1.582274 1.543707 15 8 0 1.460340 1.189159 -0.544214 16 16 0 1.984692 -0.164867 -0.606456 17 8 0 3.253692 -0.655825 -0.175452 18 1 0 -0.057589 2.799796 0.573687 19 1 0 1.245351 -0.480458 1.789464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069351 0.6907225 0.5921105 ********************************************************************** 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 -- -1.16944 -1.10144 -1.08160 -1.01813 -0.99205 Alpha occ. eigenvalues -- -0.90536 -0.84843 -0.77550 -0.74784 -0.71684 Alpha occ. eigenvalues -- -0.63653 -0.61325 -0.59345 -0.56176 -0.54512 Alpha occ. eigenvalues -- -0.54048 -0.53112 -0.51879 -0.51285 -0.49671 Alpha occ. eigenvalues -- -0.48161 -0.45746 -0.44426 -0.43584 -0.42816 Alpha occ. eigenvalues -- -0.40110 -0.38013 -0.34403 -0.31272 Alpha virt. eigenvalues -- -0.03804 -0.01377 0.02246 0.03083 0.04076 Alpha virt. eigenvalues -- 0.08893 0.10092 0.13904 0.14051 0.15649 Alpha virt. eigenvalues -- 0.16589 0.18009 0.18601 0.19027 0.20361 Alpha virt. eigenvalues -- 0.20602 0.21017 0.21120 0.21278 0.22012 Alpha virt. eigenvalues -- 0.22161 0.22307 0.23487 0.27909 0.28851 Alpha virt. eigenvalues -- 0.29429 0.29982 0.33092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.796722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143085 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069947 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823709 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858820 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839616 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.541870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089529 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856830 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845684 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852712 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.636255 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.803990 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630655 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852277 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.822127 Mulliken charges: 1 1 C -0.055968 2 C -0.259055 3 C 0.203278 4 C -0.143085 5 C -0.069947 6 C -0.221147 7 H 0.176291 8 H 0.141180 9 H 0.160384 10 C -0.541870 11 C -0.089529 12 H 0.143170 13 H 0.154316 14 H 0.147288 15 O -0.636255 16 S 1.196010 17 O -0.630655 18 H 0.147723 19 H 0.177873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085212 2 C -0.098672 3 C 0.203278 4 C -0.143085 5 C 0.073222 6 C -0.066832 10 C -0.187706 11 C 0.205483 15 O -0.636255 16 S 1.196010 17 O -0.630655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7418 Y= 0.5830 Z= -0.4149 Tot= 2.8336 N-N= 3.372810486825D+02 E-N=-6.030792134408D+02 KE=-3.430634052731D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-3.0765863087,-0.9038823382,-0.16395 41065|C,-1.8968333299,-1.4528863544,0.2107621966|C,-0.7823135897,-0.63 00095785,0.67613557|C,-0.9813958248,0.8154533274,0.7130348625|C,-2.265 27025,1.3452203593,0.2671240639|C,-3.2682210855,0.5312807354,-0.139447 5736|H,0.6161010601,-2.2563358654,0.8128329692|H,-3.9129060451,-1.5202 957779,-0.4940732158|H,-1.742952777,-2.5311132729,0.1962947054|C,0.442 4314158,-1.1939433758,0.9248867694|C,0.056524146,1.6617824344,1.004530 8795|H,-2.3871074065,2.4288773397,0.2854396138|H,-4.2323100396,0.92217 18976,-0.4567375491|H,0.9439647169,1.3659801068,1.5521163195|O,1.22378 05394,1.142049022,-0.6240543186|S,1.6294181863,-0.2303157237,-0.877585 0327|O,2.9024359668,-0.8418745449,-0.6712198641|H,-0.0051221026,2.7298 203046,0.8308496272|H,1.1896575281,-0.7308755154,1.5601806934||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0037183|RMSD=4.683e-009|RMSF=1.215e- 004|Dipole=-1.0698791,0.3132752,0.008361|PG=C01 [X(C8H8O2S1)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:22:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0765863087,-0.9038823382,-0.1639541065 C,0,-1.8968333299,-1.4528863544,0.2107621966 C,0,-0.7823135897,-0.6300095785,0.67613557 C,0,-0.9813958248,0.8154533274,0.7130348625 C,0,-2.26527025,1.3452203593,0.2671240639 C,0,-3.2682210855,0.5312807354,-0.1394475736 H,0,0.6161010601,-2.2563358654,0.8128329692 H,0,-3.9129060451,-1.5202957779,-0.4940732158 H,0,-1.742952777,-2.5311132729,0.1962947054 C,0,0.4424314158,-1.1939433758,0.9248867694 C,0,0.056524146,1.6617824344,1.0045308795 H,0,-2.3871074065,2.4288773397,0.2854396138 H,0,-4.2323100396,0.9221718976,-0.4567375491 H,0,0.9439647169,1.3659801068,1.5521163195 O,0,1.2237805394,1.142049022,-0.6240543186 S,0,1.6294181863,-0.2303157237,-0.8775850327 O,0,2.9024359668,-0.8418745449,-0.6712198641 H,0,-0.0051221026,2.7298203046,0.8308496272 H,0,1.1896575281,-0.7308755154,1.5601806934 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4481 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4596 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3711 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3541 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0823 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.3636 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.07 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4533 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4273 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8252 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6176 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3817 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9909 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4931 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4905 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6398 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1633 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9044 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4823 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.693 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0032 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3006 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9403 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8764 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8896 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.0974 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6652 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9821 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.0074 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.0963 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 82.3724 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3563 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 98.8251 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.1219 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1412 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9707 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8995 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0701 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.313 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5833 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7262 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3775 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5063 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5762 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.3848 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5453 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8859 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.2244 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.0993 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2392 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.6795 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -159.2854 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.4573 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.9368 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.7286 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9141 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.1007 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.542 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.7288 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 62.1063 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4716 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.11 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.0548 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.6895 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1484 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9595 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5218 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3703 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.533 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 67.0363 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) 179.6172 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -104.2946 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076586 -0.903882 -0.163954 2 6 0 -1.896833 -1.452886 0.210762 3 6 0 -0.782314 -0.630010 0.676136 4 6 0 -0.981396 0.815453 0.713035 5 6 0 -2.265270 1.345220 0.267124 6 6 0 -3.268221 0.531281 -0.139448 7 1 0 0.616101 -2.256336 0.812833 8 1 0 -3.912906 -1.520296 -0.494073 9 1 0 -1.742953 -2.531113 0.196295 10 6 0 0.442431 -1.193943 0.924887 11 6 0 0.056524 1.661782 1.004531 12 1 0 -2.387107 2.428877 0.285440 13 1 0 -4.232310 0.922172 -0.456738 14 1 0 0.943965 1.365980 1.552116 15 8 0 1.223781 1.142049 -0.624054 16 16 0 1.629418 -0.230316 -0.877585 17 8 0 2.902436 -0.841875 -0.671220 18 1 0 -0.005122 2.729820 0.830850 19 1 0 1.189658 -0.730876 1.560181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354118 0.000000 3 C 2.458545 1.461456 0.000000 4 C 2.848692 2.497132 1.459575 0.000000 5 C 2.429511 2.822822 2.503594 1.458706 0.000000 6 C 1.448108 2.437267 2.862430 2.457041 1.354145 7 H 4.052059 2.706078 2.149229 3.463791 4.644492 8 H 1.090126 2.136793 3.458700 3.937840 3.391947 9 H 2.134535 1.089248 2.183408 3.470806 3.912006 10 C 3.695023 2.459509 1.371094 2.471809 3.769835 11 C 4.214780 3.761228 2.462479 1.370591 2.456565 12 H 3.432874 3.913315 3.476319 2.182201 1.090638 13 H 2.180801 3.397191 3.949069 3.456617 2.138268 14 H 4.925648 4.220826 2.780531 2.171209 3.456997 15 O 4.784421 4.143530 2.975752 2.599476 3.606793 16 S 4.807228 3.887625 2.896593 3.231107 4.354454 17 O 6.000823 4.917745 3.929075 4.443765 5.689381 18 H 4.860794 4.632290 3.452017 2.152160 2.709829 19 H 4.604716 3.445092 2.163419 2.796831 4.233048 6 7 8 9 10 6 C 0.000000 7 H 4.874998 0.000000 8 H 2.179528 4.770919 0.000000 9 H 3.437648 2.453723 2.491397 0.000000 10 C 4.228256 1.082310 4.592267 2.663602 0.000000 11 C 3.693325 3.962515 5.303566 4.633761 2.882783 12 H 2.134892 5.590047 4.304843 5.002438 4.641122 13 H 1.087629 5.934797 2.463546 4.306800 5.314136 14 H 4.615260 3.711497 6.008883 4.923933 2.682939 15 O 4.559162 3.739377 5.787100 4.792348 2.909740 16 S 5.011162 2.826496 5.703375 4.221347 2.363561 17 O 6.343922 3.070902 6.851315 5.018540 2.953495 18 H 4.052514 5.024738 5.923654 5.576750 3.950325 19 H 4.935023 1.792910 5.556914 3.701519 1.084609 11 12 13 14 15 11 C 0.000000 12 H 2.660237 0.000000 13 H 4.590907 2.495147 0.000000 14 H 1.083928 3.718906 5.570124 0.000000 15 O 2.070000 3.939748 5.463082 2.205484 0.000000 16 S 3.097804 4.955443 5.988756 2.986881 1.453343 17 O 4.144352 6.292240 7.352718 3.695058 2.599242 18 H 1.083822 2.462091 4.774368 1.811367 2.479509 19 H 2.705097 4.939863 6.016499 2.111216 2.877480 16 17 18 19 16 S 0.000000 17 O 1.427293 0.000000 18 H 3.788519 4.844286 0.000000 19 H 2.527182 2.815152 3.733073 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721516 -1.133540 -0.455722 2 6 0 -1.571991 -1.554688 0.122950 3 6 0 -0.587849 -0.610440 0.648035 4 6 0 -0.882826 0.812961 0.516597 5 6 0 -2.124174 1.200686 -0.144120 6 6 0 -3.006755 0.279112 -0.597396 7 1 0 0.880086 -2.105653 1.126253 8 1 0 -3.462708 -1.839349 -0.831011 9 1 0 -1.348446 -2.614890 0.234582 10 6 0 0.624515 -1.054078 1.109832 11 6 0 0.048135 1.759229 0.857784 12 1 0 -2.316931 2.269091 -0.248273 13 1 0 -3.940891 0.564940 -1.075548 14 1 0 0.868559 1.582274 1.543707 15 8 0 1.460340 1.189159 -0.544214 16 16 0 1.984692 -0.164867 -0.606456 17 8 0 3.253692 -0.655825 -0.175452 18 1 0 -0.057589 2.799796 0.573687 19 1 0 1.245351 -0.480458 1.789464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069351 0.6907225 0.5921105 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2810486825 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\exo TS minimum.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) = -0.371829206682E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.76D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.16D-02 Max=7.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.59D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.46D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.88D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.82D-04 Max=3.71D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.53D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.39D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=1.13D-05 Max=9.75D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.56D-06 Max=2.17D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.74D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.04D-07 Max=7.13D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.83D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.10D-09 Max=3.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.93 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 -- -1.16944 -1.10144 -1.08160 -1.01813 -0.99205 Alpha occ. eigenvalues -- -0.90536 -0.84843 -0.77550 -0.74784 -0.71684 Alpha occ. eigenvalues -- -0.63653 -0.61325 -0.59345 -0.56176 -0.54512 Alpha occ. eigenvalues -- -0.54048 -0.53112 -0.51879 -0.51285 -0.49671 Alpha occ. eigenvalues -- -0.48161 -0.45746 -0.44426 -0.43584 -0.42816 Alpha occ. eigenvalues -- -0.40110 -0.38013 -0.34403 -0.31272 Alpha virt. eigenvalues -- -0.03804 -0.01377 0.02246 0.03083 0.04076 Alpha virt. eigenvalues -- 0.08893 0.10092 0.13904 0.14051 0.15649 Alpha virt. eigenvalues -- 0.16589 0.18009 0.18601 0.19027 0.20361 Alpha virt. eigenvalues -- 0.20602 0.21017 0.21120 0.21278 0.22012 Alpha virt. eigenvalues -- 0.22161 0.22307 0.23487 0.27909 0.28851 Alpha virt. eigenvalues -- 0.29429 0.29982 0.33092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.796722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143085 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069947 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823709 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858820 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839616 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.541870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089529 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856830 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845684 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852712 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.636255 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.803990 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630655 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852277 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.822127 Mulliken charges: 1 1 C -0.055968 2 C -0.259055 3 C 0.203278 4 C -0.143085 5 C -0.069947 6 C -0.221147 7 H 0.176291 8 H 0.141180 9 H 0.160384 10 C -0.541870 11 C -0.089529 12 H 0.143170 13 H 0.154316 14 H 0.147288 15 O -0.636255 16 S 1.196010 17 O -0.630655 18 H 0.147723 19 H 0.177873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085212 2 C -0.098672 3 C 0.203278 4 C -0.143085 5 C 0.073222 6 C -0.066832 10 C -0.187706 11 C 0.205483 15 O -0.636255 16 S 1.196010 17 O -0.630655 APT charges: 1 1 C 0.115719 2 C -0.404781 3 C 0.484494 4 C -0.432658 5 C 0.040608 6 C -0.438715 7 H 0.227149 8 H 0.172668 9 H 0.183811 10 C -0.877973 11 C 0.041660 12 H 0.160947 13 H 0.200793 14 H 0.129333 15 O -0.538638 16 S 1.396826 17 O -0.832349 18 H 0.185650 19 H 0.185437 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.288387 2 C -0.220970 3 C 0.484494 4 C -0.432658 5 C 0.201555 6 C -0.237922 10 C -0.465387 11 C 0.356643 15 O -0.538638 16 S 1.396826 17 O -0.832349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7418 Y= 0.5830 Z= -0.4149 Tot= 2.8336 N-N= 3.372810486825D+02 E-N=-6.030792134382D+02 KE=-3.430634052709D+01 Exact polarizability: 159.341 -10.905 117.234 17.777 -0.123 47.222 Approx polarizability: 126.844 -15.073 106.610 18.988 -1.781 37.958 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 --- -349.0974 -3.9452 -1.9541 -0.0247 0.0497 0.1450 Low frequencies --- 4.0884 66.0309 95.2590 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 68.5905352 36.9957341 41.6587096 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 -- -349.0974 66.0291 95.2586 Red. masses -- 7.3117 7.5582 5.7520 Frc consts -- 0.5250 0.0194 0.0308 IR Inten -- 31.7829 2.9863 0.9434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.03 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.08 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.01 -0.05 -0.12 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.10 -0.01 0.03 7 1 0.15 0.06 -0.27 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.42 9 1 0.01 0.02 0.03 0.00 0.01 -0.29 -0.25 -0.04 0.22 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.30 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.12 -0.03 -0.33 13 1 0.00 0.02 0.05 -0.23 0.10 0.38 -0.10 0.00 0.03 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.24 0.05 0.24 -0.04 -0.11 -0.24 0.17 0.10 0.16 16 16 -0.12 -0.04 0.12 0.13 -0.06 0.00 0.13 0.10 0.00 17 8 -0.02 0.05 0.02 0.13 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.13 -0.47 0.02 -0.03 -0.07 0.00 -0.05 -0.02 19 1 -0.04 -0.05 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.1516 156.3407 216.6940 Red. masses -- 5.0782 13.0712 5.4844 Frc consts -- 0.0344 0.1882 0.1517 IR Inten -- 3.8557 6.8974 37.7924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.03 -0.05 0.05 -0.09 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.09 -0.10 0.04 0.05 0.04 0.10 -0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 -0.09 0.08 0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 -0.06 0.03 -0.03 6 6 0.15 0.07 -0.16 -0.08 0.05 -0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.01 -0.16 0.04 0.21 0.18 0.13 -0.38 8 1 -0.10 0.09 0.07 0.00 0.04 -0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 0.02 0.06 0.21 10 6 -0.03 -0.14 0.02 -0.12 0.04 0.13 0.18 0.13 -0.31 11 6 0.08 -0.10 0.12 -0.07 0.03 -0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.21 -0.13 0.04 0.07 -0.09 0.02 -0.07 13 1 0.25 0.12 -0.33 -0.08 0.04 -0.04 0.09 -0.07 -0.25 14 1 0.06 -0.16 0.12 -0.11 0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 -0.03 -0.13 0.08 16 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 0.01 -0.13 -0.05 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 0.04 0.00 0.07 18 1 0.12 -0.09 0.17 -0.04 0.01 -0.14 -0.22 0.13 0.32 19 1 0.06 -0.17 -0.04 -0.17 0.08 0.15 0.15 0.08 -0.23 7 8 9 A A A Frequencies -- 238.9987 290.3245 301.9295 Red. masses -- 3.7176 10.3527 11.3729 Frc consts -- 0.1251 0.5141 0.6108 IR Inten -- 9.1271 41.8695 108.1106 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 0.00 -0.03 -0.02 2 6 -0.12 0.00 0.18 0.01 0.00 -0.01 -0.04 -0.02 0.06 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.06 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.44 -0.03 -0.15 -0.32 8 1 0.14 -0.01 -0.33 0.10 -0.02 -0.18 -0.02 -0.02 -0.01 9 1 -0.22 0.00 0.38 0.05 0.01 -0.05 -0.10 -0.03 0.17 10 6 -0.01 0.00 -0.08 -0.09 0.07 0.19 0.04 -0.11 -0.17 11 6 0.04 -0.02 -0.14 0.07 -0.05 -0.06 -0.04 0.06 -0.02 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.02 -0.06 -0.03 0.17 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.10 14 1 0.06 0.05 -0.14 -0.06 -0.09 0.10 0.15 0.13 -0.24 15 8 0.05 0.03 -0.01 0.23 -0.02 0.40 0.49 0.20 -0.18 16 16 0.08 0.04 -0.04 -0.07 -0.15 -0.30 -0.26 -0.14 0.19 17 8 0.02 -0.06 0.02 0.00 0.29 0.12 0.02 0.25 -0.08 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.17 0.06 0.02 19 1 0.06 -0.03 -0.11 -0.02 0.24 -0.02 0.02 -0.29 0.02 10 11 12 A A A Frequencies -- 347.9089 419.5357 436.4853 Red. masses -- 2.7231 2.6553 2.5790 Frc consts -- 0.1942 0.2754 0.2895 IR Inten -- 14.4109 4.2714 8.1037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.07 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.22 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.22 -0.07 0.48 9 1 -0.04 -0.03 0.02 0.12 0.06 0.15 0.23 0.04 -0.28 10 6 0.03 0.24 0.02 -0.11 -0.08 -0.07 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.15 -0.09 -0.02 -0.01 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.28 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.08 19 1 -0.14 0.46 0.01 0.06 -0.31 -0.04 -0.08 -0.16 0.11 13 14 15 A A A Frequencies -- 447.8952 489.1395 558.1692 Red. masses -- 2.8180 4.8057 6.7812 Frc consts -- 0.3331 0.6774 1.2448 IR Inten -- 8.0542 0.4047 1.3768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.01 -0.06 0.13 0.15 0.06 -0.12 0.33 -0.05 3 6 -0.10 -0.02 0.22 0.17 0.02 0.09 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.08 -0.02 -0.14 -0.18 0.06 -0.07 0.02 -0.36 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.06 -0.26 -0.03 -0.20 -0.06 0.13 0.00 0.11 8 1 0.11 0.01 -0.23 0.18 0.03 0.16 -0.10 -0.22 -0.05 9 1 0.17 0.01 -0.40 0.04 0.12 0.02 -0.13 0.31 0.00 10 6 0.05 0.04 -0.06 0.14 -0.15 0.08 0.15 0.00 0.09 11 6 -0.02 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.10 0.08 0.02 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.07 -0.14 -0.17 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.06 -0.09 -0.29 0.11 -0.16 0.06 0.07 0.09 0.12 19 1 0.04 -0.02 -0.01 0.28 -0.37 0.13 0.14 -0.01 0.10 16 17 18 A A A Frequencies -- 708.8514 712.7027 744.3707 Red. masses -- 1.7965 1.3606 1.1328 Frc consts -- 0.5318 0.4072 0.3698 IR Inten -- 18.5682 4.4050 6.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.02 0.00 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.01 0.01 3 6 -0.07 -0.01 0.15 0.05 0.01 -0.11 0.03 0.00 -0.05 4 6 0.08 -0.01 -0.15 -0.05 0.00 0.08 -0.03 0.01 0.05 5 6 0.00 0.00 0.02 0.02 0.00 -0.02 -0.01 0.00 0.01 6 6 0.04 0.00 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 7 1 0.04 0.02 -0.12 0.12 0.03 -0.21 -0.28 -0.09 0.61 8 1 -0.08 0.01 0.12 -0.07 0.00 0.15 0.04 -0.01 -0.07 9 1 0.11 -0.01 -0.26 -0.19 0.01 0.39 0.03 0.01 -0.05 10 6 0.01 0.01 -0.02 -0.01 0.00 0.05 0.00 -0.03 -0.04 11 6 -0.03 0.03 0.07 -0.02 0.00 0.03 0.00 0.00 0.01 12 1 -0.20 0.00 0.43 -0.01 0.00 0.02 0.04 0.00 -0.09 13 1 0.00 0.02 0.04 -0.10 0.00 0.21 0.04 0.00 -0.08 14 1 -0.38 0.06 0.48 -0.27 0.10 0.35 -0.15 0.05 0.20 15 8 0.00 0.00 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.02 16 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 -0.06 -0.34 0.26 -0.11 -0.47 0.17 -0.06 -0.28 19 1 0.07 -0.02 -0.05 -0.21 -0.08 0.28 0.28 0.18 -0.46 19 20 21 A A A Frequencies -- 813.5409 822.3291 855.3459 Red. masses -- 1.2841 5.2670 2.8920 Frc consts -- 0.5007 2.0985 1.2466 IR Inten -- 52.3457 5.2087 26.9478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.13 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.03 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 -0.01 -0.01 0.07 0.29 -0.09 0.13 0.05 -0.01 0.02 7 1 0.10 0.01 -0.14 -0.03 -0.06 0.06 -0.55 -0.03 0.04 8 1 0.21 -0.01 -0.48 -0.33 -0.12 0.01 0.13 -0.06 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.13 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.04 14 1 -0.16 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.02 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.10 -0.01 -0.09 -0.08 -0.06 0.07 -0.50 -0.13 0.02 19 1 -0.15 -0.07 0.23 0.34 -0.17 0.00 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.6068 897.7296 945.2875 Red. masses -- 4.3348 1.6170 1.5411 Frc consts -- 2.0395 0.7678 0.8114 IR Inten -- 79.2203 17.4308 6.3679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.04 0.02 -0.01 2 6 -0.06 -0.11 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.06 0.03 0.00 -0.06 -0.01 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 0.00 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.34 -0.09 -0.02 0.02 0.42 0.05 0.19 8 1 -0.07 0.06 -0.09 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.04 -0.13 -0.35 -0.31 -0.04 0.53 0.08 0.10 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.10 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.11 0.22 0.00 -0.42 0.10 -0.03 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.10 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.09 -0.17 -0.37 0.02 15 8 -0.10 0.28 -0.03 -0.02 0.06 -0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 0.18 -0.09 0.05 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 -0.06 0.17 0.29 0.03 0.06 0.11 0.23 0.11 0.20 19 1 -0.14 -0.12 0.30 0.15 -0.07 -0.05 -0.46 0.41 -0.05 25 26 27 A A A Frequencies -- 955.5222 962.5032 985.5762 Red. masses -- 1.5452 1.5119 1.6812 Frc consts -- 0.8312 0.8252 0.9622 IR Inten -- 3.0061 1.4125 3.6621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.04 -0.01 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.03 0.12 -0.03 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.02 0.57 9 1 -0.03 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.24 -0.03 0.55 -0.14 0.00 0.28 13 1 0.09 -0.15 -0.28 0.18 0.07 -0.28 0.23 0.02 -0.43 14 1 0.21 0.46 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.16 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1039.3298 1058.7779 1106.3438 Red. masses -- 1.3774 1.2723 1.7938 Frc consts -- 0.8766 0.8404 1.2936 IR Inten -- 123.5627 19.0165 3.9801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.10 0.02 -0.11 -0.05 0.00 -0.04 8 1 0.00 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.01 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 0.00 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.03 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.06 0.02 0.08 -0.44 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.05 0.04 0.09 -0.38 0.10 0.48 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.56 0.10 0.06 -0.14 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9560 1179.9896 1194.4780 Red. masses -- 1.3655 11.9563 1.0586 Frc consts -- 1.0956 9.8085 0.8899 IR Inten -- 11.6036 266.5842 1.7807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.03 -0.02 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.03 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 0.00 -0.25 0.02 0.01 0.00 8 1 -0.34 0.46 -0.17 0.12 -0.18 0.06 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.10 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.19 -0.02 -0.15 -0.63 -0.08 14 1 0.02 0.05 0.00 0.20 -0.09 -0.25 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 -0.11 0.31 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.30 -0.25 0.07 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.48 0.19 -0.16 0.00 0.00 0.00 18 1 -0.17 -0.07 -0.08 0.17 0.01 -0.15 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4537 1302.5928 1322.5081 Red. masses -- 1.3240 1.1480 1.2022 Frc consts -- 1.2611 1.1476 1.2389 IR Inten -- 1.0355 26.9313 23.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 0.00 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.05 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.08 8 1 0.05 -0.05 0.03 0.13 -0.15 0.07 -0.08 0.14 -0.04 9 1 0.60 0.19 0.31 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.10 -0.29 0.11 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.22 0.04 14 1 -0.01 -0.08 -0.01 -0.02 -0.09 -0.01 0.12 0.60 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.13 0.33 19 1 0.10 -0.13 0.01 0.32 -0.51 0.10 0.11 -0.17 0.02 37 38 39 A A A Frequencies -- 1359.6280 1382.3322 1447.9634 Red. masses -- 1.9009 1.9528 6.5272 Frc consts -- 2.0703 2.1986 8.0629 IR Inten -- 7.2069 13.9637 16.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.12 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.07 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.06 -0.18 0.03 7 1 -0.12 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.27 -0.37 0.14 0.14 -0.09 0.07 0.28 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.23 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.07 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.02 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.01 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.16 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1574.3453 1652.3244 1659.8616 Red. masses -- 8.3891 9.6300 9.8523 Frc consts -- 12.2509 15.4906 15.9931 IR Inten -- 137.8126 94.8246 21.3203 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.02 -0.02 -0.01 0.34 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.06 -0.01 -0.02 -0.32 0.14 -0.16 3 6 0.30 -0.25 0.13 0.43 -0.10 0.18 -0.24 0.06 -0.10 4 6 0.25 0.39 0.10 -0.37 -0.26 -0.15 -0.04 -0.07 -0.01 5 6 -0.15 -0.09 -0.07 -0.06 -0.10 -0.03 -0.25 -0.25 -0.13 6 6 0.07 0.07 0.03 0.12 0.15 0.06 0.19 0.36 0.10 7 1 -0.13 0.10 0.05 0.00 0.17 0.04 0.00 -0.11 -0.03 8 1 0.09 -0.02 0.04 0.06 -0.10 0.03 0.19 0.03 0.10 9 1 0.21 0.10 0.09 0.10 0.04 0.04 -0.09 0.16 -0.04 10 6 -0.20 0.14 -0.13 -0.31 0.12 -0.14 0.20 -0.07 0.09 11 6 -0.16 -0.25 -0.12 0.26 0.26 0.11 0.06 0.06 0.03 12 1 0.22 0.01 0.10 -0.06 -0.09 -0.02 0.00 -0.18 0.01 13 1 0.07 0.09 0.03 0.07 -0.08 0.04 0.17 0.11 0.09 14 1 -0.23 0.07 0.04 0.19 -0.07 0.08 0.05 -0.01 0.02 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.01 0.04 -0.01 19 1 -0.14 -0.18 0.12 -0.15 -0.14 -0.05 0.11 0.08 0.05 43 44 45 A A A Frequencies -- 1734.6136 2707.9546 2710.8712 Red. masses -- 9.6157 1.0963 1.0940 Frc consts -- 17.0466 4.7364 4.7367 IR Inten -- 48.4430 35.9443 61.6611 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.05 0.00 0.16 -0.52 0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.00 0.03 0.07 0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 0.00 -0.01 0.00 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.08 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 -0.05 0.00 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.02 -0.60 0.14 0.00 0.06 -0.01 19 1 -0.02 0.01 0.01 -0.04 -0.04 -0.05 -0.49 -0.40 -0.52 46 47 48 A A A Frequencies -- 2743.9590 2746.9108 2756.5610 Red. masses -- 1.0704 1.0698 1.0721 Frc consts -- 4.7485 4.7559 4.7999 IR Inten -- 63.6744 48.9680 73.5225 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 8 1 -0.34 -0.32 -0.17 0.46 0.43 0.23 0.25 0.23 0.13 9 1 -0.07 0.34 -0.04 0.08 -0.36 0.04 -0.16 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.68 -0.07 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.05 0.07 49 50 51 A A A Frequencies -- 2761.3133 2765.7122 2776.6303 Red. masses -- 1.0566 1.0747 1.0547 Frc consts -- 4.7466 4.8434 4.7908 IR Inten -- 223.4886 204.1273 115.5206 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.10 0.00 0.05 -0.21 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.07 0.04 9 1 0.04 -0.18 0.02 -0.05 0.25 -0.03 -0.03 0.16 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.07 0.01 13 1 -0.19 0.06 -0.10 0.65 -0.19 0.33 0.10 -0.03 0.05 14 1 -0.43 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.70 0.19 0.02 -0.22 0.06 0.02 -0.16 0.04 19 1 0.03 0.03 0.04 0.09 0.08 0.10 -0.30 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.252412612.831113047.98047 X 0.99981 0.00227 0.01933 Y -0.00236 0.99999 0.00478 Z -0.01932 -0.00483 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09632 0.03315 0.02842 Rotational constants (GHZ): 2.00694 0.69072 0.59211 1 imaginary frequencies ignored. Zero-point vibrational energy 346274.9 (Joules/Mol) 82.76168 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.00 137.06 154.17 224.94 311.77 (Kelvin) 343.87 417.71 434.41 500.56 603.62 628.00 644.42 703.76 803.08 1019.88 1025.42 1070.98 1170.50 1183.15 1230.65 1285.70 1291.63 1360.06 1374.78 1384.83 1418.02 1495.36 1523.34 1591.78 1678.99 1697.74 1718.59 1829.34 1874.14 1902.79 1956.20 1988.87 2083.29 2265.13 2377.32 2388.17 2495.72 3896.14 3900.33 3947.94 3952.19 3966.07 3972.91 3979.24 3994.95 Zero-point correction= 0.131889 (Hartree/Particle) Thermal correction to Energy= 0.142131 Thermal correction to Enthalpy= 0.143075 Thermal correction to Gibbs Free Energy= 0.095765 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138413 Sum of electronic and thermal Enthalpies= 0.139357 Sum of electronic and thermal Free Energies= 0.092046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.189 38.241 99.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.350 Vibrational 87.411 32.279 27.959 Vibration 1 0.597 1.970 4.268 Vibration 2 0.603 1.953 3.549 Vibration 3 0.606 1.944 3.320 Vibration 4 0.620 1.896 2.594 Vibration 5 0.646 1.816 1.987 Vibration 6 0.657 1.781 1.810 Vibration 7 0.686 1.692 1.472 Vibration 8 0.694 1.670 1.406 Vibration 9 0.726 1.580 1.176 Vibration 10 0.782 1.428 0.894 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.366 0.802 Vibration 13 0.845 1.274 0.686 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.894074D-44 -44.048627 -101.425711 Total V=0 0.413079D+17 16.616033 38.259831 Vib (Bot) 0.109021D-57 -57.962490 -133.463565 Vib (Bot) 1 0.312515D+01 0.494871 1.139482 Vib (Bot) 2 0.215636D+01 0.333720 0.768420 Vib (Bot) 3 0.191256D+01 0.281616 0.648444 Vib (Bot) 4 0.129455D+01 0.112118 0.258162 Vib (Bot) 5 0.914082D+00 -0.039015 -0.089835 Vib (Bot) 6 0.820800D+00 -0.085763 -0.197476 Vib (Bot) 7 0.658572D+00 -0.181397 -0.417682 Vib (Bot) 8 0.629186D+00 -0.201221 -0.463329 Vib (Bot) 9 0.531028D+00 -0.274882 -0.632940 Vib (Bot) 10 0.418681D+00 -0.378117 -0.870645 Vib (Bot) 11 0.397158D+00 -0.401036 -0.923421 Vib (Bot) 12 0.383527D+00 -0.416204 -0.958345 Vib (Bot) 13 0.339229D+00 -0.469507 -1.081079 Vib (Bot) 14 0.278947D+00 -0.554479 -1.276735 Vib (V=0) 0.503698D+03 2.702170 6.221977 Vib (V=0) 1 0.366490D+01 0.564062 1.298800 Vib (V=0) 2 0.271356D+01 0.433540 0.998263 Vib (V=0) 3 0.247684D+01 0.393898 0.906984 Vib (V=0) 4 0.188775D+01 0.275945 0.635387 Vib (V=0) 5 0.154190D+01 0.188055 0.433012 Vib (V=0) 6 0.146110D+01 0.164680 0.379189 Vib (V=0) 7 0.132687D+01 0.122829 0.282824 Vib (V=0) 8 0.130366D+01 0.115165 0.265178 Vib (V=0) 9 0.122938D+01 0.089685 0.206508 Vib (V=0) 10 0.115215D+01 0.061507 0.141626 Vib (V=0) 11 0.113854D+01 0.056349 0.129748 Vib (V=0) 12 0.113015D+01 0.053137 0.122353 Vib (V=0) 13 0.110422D+01 0.043054 0.099135 Vib (V=0) 14 0.107255D+01 0.030417 0.070037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957964D+06 5.981349 13.772565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010336 -0.000015641 0.000004315 2 6 0.000004067 -0.000009444 -0.000001357 3 6 0.000058880 -0.000071464 -0.000007122 4 6 -0.000020082 0.000080574 0.000009975 5 6 -0.000034797 -0.000027942 -0.000010128 6 6 0.000019105 0.000029625 0.000007042 7 1 0.000010688 -0.000000457 0.000006500 8 1 -0.000008003 0.000006836 -0.000007109 9 1 0.000008339 0.000009188 0.000000225 10 6 0.000121747 0.000195996 -0.000334389 11 6 -0.000289234 0.000118530 0.000370367 12 1 0.000014915 -0.000006417 0.000002667 13 1 -0.000009635 -0.000008653 0.000004638 14 1 0.000017201 -0.000002943 0.000005969 15 8 0.000277733 -0.000089249 -0.000389688 16 16 -0.000176737 -0.000226607 0.000316613 17 8 -0.000021613 0.000009219 -0.000005577 18 1 0.000003961 0.000003345 0.000016425 19 1 0.000013128 0.000005504 0.000010633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389688 RMS 0.000121516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000490952 RMS 0.000070960 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00538 0.00704 0.00865 0.01093 0.01710 Eigenvalues --- 0.01891 0.02163 0.02290 0.02366 0.02703 Eigenvalues --- 0.03013 0.03079 0.03839 0.04069 0.04801 Eigenvalues --- 0.06351 0.07057 0.08270 0.08868 0.10307 Eigenvalues --- 0.10759 0.10943 0.11145 0.11232 0.12224 Eigenvalues --- 0.14236 0.14802 0.14991 0.16467 0.20237 Eigenvalues --- 0.25013 0.26230 0.26300 0.26448 0.27099 Eigenvalues --- 0.27522 0.27699 0.27914 0.28042 0.35863 Eigenvalues --- 0.40344 0.41454 0.45367 0.45417 0.51849 Eigenvalues --- 0.64084 0.67036 0.68532 0.720671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067568 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55891 0.00000 0.00000 -0.00002 -0.00002 2.55889 R2 2.73653 0.00002 0.00000 0.00006 0.00006 2.73659 R3 2.06004 0.00000 0.00000 0.00001 0.00001 2.06005 R4 2.76175 -0.00001 0.00000 0.00000 0.00000 2.76175 R5 2.05838 -0.00001 0.00000 -0.00003 -0.00003 2.05835 R6 2.75820 0.00002 0.00000 0.00019 0.00019 2.75838 R7 2.59099 -0.00007 0.00000 -0.00016 -0.00016 2.59084 R8 2.75655 -0.00001 0.00000 -0.00002 -0.00002 2.75654 R9 2.59004 -0.00001 0.00000 -0.00003 -0.00003 2.59001 R10 2.55896 -0.00001 0.00000 -0.00006 -0.00006 2.55891 R11 2.06101 -0.00001 0.00000 -0.00002 -0.00002 2.06099 R12 2.05532 0.00000 0.00000 0.00002 0.00002 2.05534 R13 2.04527 0.00000 0.00000 0.00001 0.00001 2.04528 R14 4.46648 -0.00039 0.00000 0.00000 0.00000 4.46648 R15 2.04961 0.00002 0.00000 0.00009 0.00009 2.04971 R16 2.04833 0.00002 0.00000 0.00009 0.00009 2.04841 R17 3.91173 0.00049 0.00000 0.00000 0.00000 3.91173 R18 2.04813 0.00000 0.00000 -0.00001 -0.00001 2.04812 R19 2.74642 0.00005 0.00000 0.00009 0.00009 2.74650 R20 2.69719 -0.00002 0.00000 -0.00006 -0.00006 2.69713 A1 2.10880 0.00000 0.00000 0.00001 0.00001 2.10881 A2 2.12109 0.00001 0.00000 0.00011 0.00011 2.12120 A3 2.05330 -0.00001 0.00000 -0.00012 -0.00012 2.05318 A4 2.12263 -0.00001 0.00000 -0.00003 -0.00003 2.12260 A5 2.11851 0.00002 0.00000 0.00009 0.00009 2.11860 A6 2.04188 0.00000 0.00000 -0.00006 -0.00006 2.04181 A7 2.05064 0.00001 0.00000 0.00004 0.00004 2.05068 A8 2.10296 0.00002 0.00000 0.00001 0.00001 2.10297 A9 2.12301 -0.00003 0.00000 -0.00003 -0.00003 2.12298 A10 2.06234 0.00000 0.00000 -0.00007 -0.00007 2.06227 A11 2.11018 -0.00007 0.00000 -0.00018 -0.00018 2.11000 A12 2.10281 0.00008 0.00000 0.00026 0.00026 2.10307 A13 2.12394 0.00000 0.00000 0.00003 0.00003 2.12398 A14 2.04209 -0.00001 0.00000 -0.00016 -0.00016 2.04193 A15 2.11709 0.00002 0.00000 0.00013 0.00013 2.11722 A16 2.09759 0.00001 0.00000 0.00002 0.00002 2.09761 A17 2.05845 -0.00001 0.00000 -0.00012 -0.00012 2.05832 A18 2.12714 0.00001 0.00000 0.00010 0.00010 2.12725 A19 2.12737 0.00002 0.00000 0.00021 0.00021 2.12758 A20 2.14845 0.00000 0.00000 -0.00001 -0.00001 2.14845 A21 1.94892 -0.00001 0.00000 -0.00015 -0.00015 1.94877 A22 2.16390 -0.00001 0.00000 0.00001 0.00001 2.16391 A23 1.67565 -0.00006 0.00000 0.00017 0.00017 1.67581 A24 2.13098 0.00002 0.00000 0.00011 0.00010 2.13109 A25 1.43767 0.00000 0.00000 -0.00044 -0.00044 1.43722 A26 1.97844 -0.00001 0.00000 -0.00015 -0.00015 1.97829 A27 1.72482 0.00006 0.00000 0.00047 0.00047 1.72530 A28 2.13143 -0.00007 0.00000 -0.00003 -0.00003 2.13140 A29 2.25018 0.00000 0.00000 0.00006 0.00006 2.25024 D1 0.01992 0.00000 0.00000 0.00002 0.00002 0.01994 D2 3.14108 0.00000 0.00000 0.00005 0.00005 3.14113 D3 -3.12239 0.00000 0.00000 -0.00007 -0.00007 -3.12246 D4 -0.00122 0.00000 0.00000 -0.00005 -0.00005 -0.00127 D5 -0.00546 0.00000 0.00000 0.00051 0.00051 -0.00496 D6 3.13432 0.00000 0.00000 0.00054 0.00054 3.13486 D7 3.13681 0.00001 0.00000 0.00060 0.00060 3.13741 D8 -0.00659 0.00000 0.00000 0.00063 0.00063 -0.00596 D9 -0.00884 0.00000 0.00000 -0.00070 -0.00070 -0.00954 D10 -3.02948 0.00000 0.00000 -0.00087 -0.00087 -3.03034 D11 -3.13086 0.00000 0.00000 -0.00073 -0.00073 -3.13159 D12 0.13169 0.00000 0.00000 -0.00090 -0.00090 0.13079 D13 -0.01546 0.00000 0.00000 0.00087 0.00087 -0.01459 D14 -3.02334 0.00000 0.00000 0.00072 0.00072 -3.02261 D15 3.00370 0.00000 0.00000 0.00104 0.00104 3.00474 D16 -0.00417 0.00000 0.00000 0.00090 0.00090 -0.00328 D17 -0.02931 0.00000 0.00000 -0.00027 -0.00027 -0.02959 D18 -2.78006 0.00000 0.00000 -0.00040 -0.00040 -2.78045 D19 -3.04485 0.00000 0.00000 -0.00045 -0.00045 -3.04530 D20 0.48759 0.00000 0.00000 -0.00058 -0.00058 0.48701 D21 0.03017 0.00001 0.00000 -0.00039 -0.00039 0.02978 D22 -3.12264 0.00000 0.00000 -0.00042 -0.00042 -3.12306 D23 3.03863 -0.00001 0.00000 -0.00028 -0.00028 3.03835 D24 -0.11418 -0.00001 0.00000 -0.00031 -0.00031 -0.11449 D25 -0.39669 0.00000 0.00000 -0.00002 -0.00002 -0.39671 D26 1.08396 -0.00005 0.00000 -0.00044 -0.00044 1.08352 D27 2.90548 -0.00002 0.00000 0.00028 0.00028 2.90575 D28 2.88171 0.00001 0.00000 -0.00014 -0.00014 2.88157 D29 -1.92082 -0.00004 0.00000 -0.00056 -0.00056 -1.92138 D30 -0.09930 -0.00001 0.00000 0.00015 0.00015 -0.09915 D31 -0.02004 -0.00001 0.00000 -0.00031 -0.00031 -0.02035 D32 3.12343 -0.00001 0.00000 -0.00034 -0.00034 3.12309 D33 3.13325 -0.00001 0.00000 -0.00027 -0.00027 3.13297 D34 -0.00646 0.00000 0.00000 -0.00031 -0.00031 -0.00677 D35 -0.98669 0.00001 0.00000 -0.00003 -0.00003 -0.98671 D36 1.17000 0.00001 0.00000 -0.00004 -0.00004 1.16996 D37 3.13491 -0.00001 0.00000 -0.00029 -0.00029 3.13462 D38 -1.82028 0.00000 0.00000 -0.00011 -0.00011 -1.82039 Item Value Threshold Converged? 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:22:41 2018.