Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5528. 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 03-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercis e 3\EndoOPTminimumpm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.72475 -0.85907 0.10923 C -4.43343 -1.21632 -0.27979 C -3.36939 -0.34436 -0.05017 C -3.59663 0.88602 0.56768 C -4.88774 1.24332 0.95616 C -5.95184 0.37056 0.72728 H -2.35144 -0.62614 -0.35621 H -2.75752 1.5734 0.74858 H -5.06715 2.21294 1.44311 H -6.96956 0.65236 1.03379 C -4.18301 -2.57449 -0.96117 H -3.98729 -3.31677 -0.21577 H -3.34014 -2.49521 -1.61552 C -6.89934 -1.82233 -0.14388 H -6.6992 -2.76093 0.32928 H -7.79737 -1.40362 0.25999 O -4.93137 -1.80929 -2.75261 S -6.78317 -1.31719 -2.28144 O -7.60919 -0.41731 -1.14267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.54 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0998 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.0868 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.1995 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.9732 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.67 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0105 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.9811 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0249 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0113 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.984 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.008 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.992 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 89.8923 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 156.6345 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 74.3557 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,14,18) 88.6127 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 128.4136 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 108.7405 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 102.8861 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 102.9652 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 55.5933 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 139.59 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9892 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 57.3024 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) 177.3024 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,18) -73.2887 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -122.7029 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) -2.7029 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,18) 106.7061 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.9619 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) 0.041 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -89.0261 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 150.9739 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) 77.6336 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 90.8948 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -29.1052 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,17) -102.4455 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) -179.9964 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0151 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9995 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.031 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9881 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0007 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,18) -60.6502 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) 86.0846 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -170.9348 calculate D2E/DX2 analytically ! ! D40 D(1,14,18,17) 58.0777 calculate D2E/DX2 analytically ! ! D41 D(1,14,18,19) -84.047 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) -55.8973 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) 161.978 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 168.1913 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 26.0665 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) 1.6221 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 53.0095 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.724751 -0.859072 0.109228 2 6 0 -4.433431 -1.216319 -0.279794 3 6 0 -3.369393 -0.344358 -0.050168 4 6 0 -3.596626 0.886025 0.567684 5 6 0 -4.887736 1.243320 0.956158 6 6 0 -5.951837 0.370559 0.727280 7 1 0 -2.351437 -0.626141 -0.356205 8 1 0 -2.757522 1.573396 0.748579 9 1 0 -5.067147 2.212939 1.443113 10 1 0 -6.969563 0.652361 1.033794 11 6 0 -4.183007 -2.574487 -0.961167 12 1 0 -3.987290 -3.316770 -0.215773 13 1 0 -3.340135 -2.495212 -1.615523 14 6 0 -6.899341 -1.822334 -0.143883 15 1 0 -6.699201 -2.760928 0.329282 16 1 0 -7.797375 -1.403622 0.259993 17 8 0 -4.931365 -1.809287 -2.752608 18 16 0 -6.783167 -1.317190 -2.281436 19 8 0 -7.609193 -0.417307 -1.142668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 3.413229 2.165375 1.099680 2.165806 3.413209 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 2.542709 1.540000 2.542708 3.828364 4.329946 12 H 3.027321 2.148263 3.040470 4.293007 4.793605 13 H 3.367212 2.148263 2.660332 4.032982 4.794292 14 C 1.540000 2.542919 3.828019 4.330065 3.828169 15 H 2.148263 2.809004 4.131757 4.794066 4.439413 16 H 2.148263 3.412121 4.563470 4.794105 3.994615 17 O 3.118089 2.591208 3.448037 4.480020 4.803672 18 S 2.654316 3.088366 4.192709 4.808917 4.542124 19 O 2.305108 3.386508 4.378902 4.552436 3.816947 6 7 8 9 10 6 C 0.000000 7 H 3.889760 0.000000 8 H 3.413344 2.494678 0.000000 9 H 2.165516 4.321228 2.495147 0.000000 10 H 1.099604 4.989364 4.320988 2.494420 0.000000 11 C 3.827912 2.741656 4.707459 5.429707 4.707155 12 H 4.283128 3.152018 5.133812 5.873302 5.119508 13 H 4.530161 2.461063 4.741517 5.874054 5.486241 14 C 2.542728 4.707376 5.429745 4.707326 2.741526 15 H 3.243943 4.891856 5.873585 5.351969 3.495708 16 H 2.602323 5.535559 5.873794 4.683314 2.347574 17 O 4.231160 3.714648 5.331646 5.813847 4.954876 18 S 3.548517 4.881014 5.808812 5.410989 3.860650 19 O 2.619975 5.320351 5.574803 4.479560 2.508047 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.934648 3.273919 3.909787 0.000000 15 H 2.833946 2.821437 3.890526 1.070000 0.000000 16 H 3.990716 4.289899 4.957430 1.070000 1.747303 17 O 2.086824 3.098276 2.072552 3.267805 3.678167 18 S 3.175648 4.010263 3.699412 2.199500 2.984506 19 O 4.052792 4.731194 4.771387 1.864286 2.913294 16 17 18 19 16 H 0.000000 17 O 4.177840 0.000000 18 S 2.737691 1.973153 0.000000 19 O 1.725018 3.420567 1.670000 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 -0.319475 -0.450673 0.626748 2 6 0 -0.674688 0.884677 0.434043 3 6 0 -1.896028 1.202920 -0.159482 4 6 0 -2.762282 0.185546 -0.561689 5 6 0 -2.406879 -1.149468 -0.369429 6 6 0 -1.185562 -1.467626 0.225189 7 1 0 -2.176354 2.255443 -0.310837 8 1 0 -3.725185 0.436712 -1.029694 9 1 0 -3.089368 -1.951507 -0.686315 10 1 0 -0.905679 -2.520146 0.376834 11 6 0 0.281376 2.007161 0.878530 12 1 0 0.075056 2.269676 1.895102 13 1 0 0.140599 2.863987 0.253284 14 6 0 1.028884 -0.801760 1.282695 15 1 0 1.087646 -0.340276 2.246272 16 1 0 1.107452 -1.863432 1.390310 17 8 0 1.457401 1.669531 -0.811975 18 16 0 2.030754 -0.204431 -0.582044 19 8 0 1.367810 -1.712558 -0.308260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5306406 0.9253932 0.7003566 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7874105223 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=1902639. 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) = 0.289210725639 A.U. after 35 cycles NFock= 34 Conv=0.58D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.11D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=2.29D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=6.43D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.92D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=4.91D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.32D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.35D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 56 RMS=3.03D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 37 RMS=7.55D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 7 RMS=1.79D-08 Max=1.72D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.62D-09 Max=3.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.12216 -1.06128 -1.00427 -0.97159 -0.90531 Alpha occ. eigenvalues -- -0.89157 -0.86934 -0.81127 -0.78040 -0.74152 Alpha occ. eigenvalues -- -0.63618 -0.61108 -0.57965 -0.57120 -0.56204 Alpha occ. eigenvalues -- -0.53029 -0.52777 -0.51672 -0.49457 -0.46583 Alpha occ. eigenvalues -- -0.45591 -0.44251 -0.43075 -0.39392 -0.37337 Alpha occ. eigenvalues -- -0.36435 -0.35335 -0.34692 -0.29142 Alpha virt. eigenvalues -- -0.06116 -0.05455 -0.03608 0.00308 0.00607 Alpha virt. eigenvalues -- 0.04802 0.08495 0.10193 0.11533 0.13838 Alpha virt. eigenvalues -- 0.15033 0.15868 0.16075 0.16261 0.16801 Alpha virt. eigenvalues -- 0.17187 0.17287 0.17420 0.17960 0.18227 Alpha virt. eigenvalues -- 0.18359 0.19398 0.20086 0.20307 0.20832 Alpha virt. eigenvalues -- 0.21347 0.21616 0.22203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071627 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028968 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170740 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112861 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165118 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081730 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.843544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849190 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843526 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831405 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.034046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840694 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 0.842923 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.949406 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.878229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.818748 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568644 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 5.345892 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.722708 Mulliken charges: 1 1 C -0.071627 2 C -0.028968 3 C -0.170740 4 C -0.112861 5 C -0.165118 6 C -0.081730 7 H 0.156456 8 H 0.150810 9 H 0.156474 10 H 0.168595 11 C -0.034046 12 H 0.159306 13 H 0.157077 14 C 0.050594 15 H 0.121771 16 H 0.181252 17 O -0.568644 18 S 0.654108 19 O -0.722708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071627 2 C -0.028968 3 C -0.014284 4 C 0.037950 5 C -0.008644 6 C 0.086865 11 C 0.282337 14 C 0.353616 17 O -0.568644 18 S 0.654108 19 O -0.722708 APT charges: 1 1 C -0.071627 2 C -0.028968 3 C -0.170740 4 C -0.112861 5 C -0.165118 6 C -0.081730 7 H 0.156456 8 H 0.150810 9 H 0.156474 10 H 0.168595 11 C -0.034046 12 H 0.159306 13 H 0.157077 14 C 0.050594 15 H 0.121771 16 H 0.181252 17 O -0.568644 18 S 0.654108 19 O -0.722708 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071627 2 C -0.028968 3 C -0.014284 4 C 0.037950 5 C -0.008644 6 C 0.086865 11 C 0.282337 14 C 0.353616 17 O -0.568644 18 S 0.654108 19 O -0.722708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7335 Y= 0.9119 Z= 4.0665 Tot= 4.9840 N-N= 3.427874105223D+02 E-N=-6.152004182734D+02 KE=-3.358293043525D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.942 0.033 164.062 -5.440 -9.146 71.933 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016289540 -0.029215383 0.005483390 2 6 0.001922677 -0.041294133 -0.018063355 3 6 0.012175979 0.002265262 -0.002719737 4 6 0.008291741 0.002106333 0.000109943 5 6 -0.004228873 0.006276186 0.004397479 6 6 -0.003423339 0.010419290 0.008508868 7 1 -0.004548979 0.002045551 0.000955738 8 1 -0.003644460 -0.003218202 -0.001029569 9 1 0.000537833 -0.004371966 -0.002512775 10 1 0.002505151 -0.000544600 -0.002658966 11 6 0.015765804 0.110576517 -0.031333356 12 1 -0.035867232 -0.026430764 -0.013938568 13 1 0.011170235 -0.004739699 -0.011931091 14 6 0.052941025 0.042655446 0.020672353 15 1 0.001126449 -0.024852194 -0.030247469 16 1 -0.025868505 -0.009121695 0.020453362 17 8 -0.080828654 -0.010275486 0.107450049 18 16 0.043686693 -0.025127115 0.037118300 19 8 0.024575995 0.002846651 -0.090714597 ------------------------------------------------------------------- Cartesian Forces: Max 0.110576517 RMS 0.032009064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092282701 RMS 0.022825848 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -1.40746 -0.06382 -0.03318 0.00126 0.00612 Eigenvalues --- 0.01131 0.01224 0.01286 0.01387 0.01617 Eigenvalues --- 0.01739 0.01954 0.02370 0.02722 0.02813 Eigenvalues --- 0.02988 0.03012 0.04094 0.04589 0.04644 Eigenvalues --- 0.06370 0.07446 0.08586 0.08974 0.09613 Eigenvalues --- 0.10868 0.11000 0.11069 0.12782 0.14982 Eigenvalues --- 0.15622 0.15747 0.16960 0.19624 0.23233 Eigenvalues --- 0.24602 0.25275 0.25427 0.25815 0.26481 Eigenvalues --- 0.26889 0.27499 0.27671 0.29192 0.32060 Eigenvalues --- 0.42111 0.49009 0.52933 0.54069 0.55325 Eigenvalues --- 0.69893 RFO step: Lambda=-1.41470101D+00 EMin=-1.40745995D+00 I= 1 Eig= -1.41D+00 Dot1= -6.01D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -6.38D-02 Dot1= 1.44D-02 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -3.32D-02 Dot1= -4.36D-03 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 7.89D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.77D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07319043 RMS(Int)= 0.01647320 Iteration 2 RMS(Cart)= 0.02639278 RMS(Int)= 0.00230565 Iteration 3 RMS(Cart)= 0.00120359 RMS(Int)= 0.00198589 Iteration 4 RMS(Cart)= 0.00000725 RMS(Int)= 0.00198588 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00198588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.00051 0.00000 -0.02310 -0.02204 2.61443 R2 2.63584 0.01143 0.00000 -0.00028 -0.00053 2.63531 R3 2.91018 -0.01623 0.00000 -0.00278 -0.00274 2.90744 R4 2.63562 0.00725 0.00000 -0.00369 -0.00383 2.63180 R5 2.91018 -0.04723 0.00000 -0.02747 -0.02610 2.88408 R6 2.63697 0.00099 0.00000 -0.00046 -0.00021 2.63677 R7 2.07809 -0.00500 0.00000 -0.00043 -0.00043 2.07766 R8 2.63584 0.00681 0.00000 0.00241 0.00279 2.63863 R9 2.07809 -0.00496 0.00000 -0.00077 -0.00077 2.07733 R10 2.63643 0.00236 0.00000 0.00281 0.00294 2.63937 R11 2.07825 -0.00505 0.00000 -0.00024 -0.00024 2.07801 R12 2.07795 -0.00320 0.00000 0.00004 0.00004 2.07799 R13 2.02201 0.00207 0.00000 -0.00041 -0.00041 2.02160 R14 2.02201 0.01574 0.00000 0.00812 0.00812 2.03012 R15 3.94353 -0.08578 0.00000 -0.24196 -0.24283 3.70069 R16 2.02201 0.00864 0.00000 0.01181 0.01181 2.03382 R17 2.02201 0.02586 0.00000 -0.02833 -0.02833 1.99368 R18 4.15645 0.02786 0.00000 -0.06458 -0.06426 4.09219 R19 3.72872 -0.09228 0.00000 0.12058 0.11903 3.84775 R20 3.15584 -0.07248 0.00000 -0.03481 -0.03481 3.12103 A1 2.09437 -0.00311 0.00000 -0.00682 -0.00636 2.08801 A2 2.09435 -0.00373 0.00000 0.01308 0.01060 2.10495 A3 2.09447 0.00685 0.00000 -0.00626 -0.00424 2.09023 A4 2.09455 0.00471 0.00000 0.01757 0.01745 2.11200 A5 2.09406 -0.01121 0.00000 -0.05182 -0.05295 2.04111 A6 2.09458 0.00650 0.00000 0.03425 0.03549 2.13007 A7 2.09429 -0.00258 0.00000 -0.00827 -0.00853 2.08576 A8 2.09462 0.00185 0.00000 0.00460 0.00473 2.09935 A9 2.09427 0.00073 0.00000 0.00367 0.00380 2.09808 A10 2.09429 0.00060 0.00000 -0.00330 -0.00304 2.09125 A11 2.09407 -0.00057 0.00000 0.00118 0.00104 2.09511 A12 2.09483 -0.00004 0.00000 0.00213 0.00199 2.09682 A13 2.09448 0.00114 0.00000 0.00149 0.00163 2.09611 A14 2.09459 -0.00032 0.00000 -0.00008 -0.00015 2.09444 A15 2.09411 -0.00082 0.00000 -0.00140 -0.00148 2.09264 A16 2.09440 -0.00076 0.00000 -0.00066 -0.00117 2.09322 A17 2.09453 -0.00018 0.00000 0.00039 0.00064 2.09518 A18 2.09426 0.00094 0.00000 0.00028 0.00053 2.09478 A19 1.91063 0.01548 0.00000 -0.00927 -0.01156 1.89907 A20 1.91063 0.01335 0.00000 0.00907 0.00976 1.92039 A21 1.56892 0.02858 0.00000 0.04597 0.04633 1.61524 A22 1.91063 0.00085 0.00000 -0.01635 -0.01479 1.89584 A23 2.73379 -0.05710 0.00000 -0.05624 -0.05623 2.67755 A24 1.29775 0.00916 0.00000 0.04722 0.04800 1.34575 A25 1.91063 0.00274 0.00000 0.00687 0.00368 1.91431 A26 1.91063 0.00138 0.00000 -0.02862 -0.02703 1.88361 A27 1.54658 0.02565 0.00000 0.01628 0.01319 1.55977 A28 1.91063 0.00307 0.00000 0.01869 0.01968 1.93031 A29 2.24124 -0.04002 0.00000 0.07160 0.07332 2.31456 A30 1.89788 0.01488 0.00000 -0.09405 -0.09491 1.80297 A31 1.79570 0.04479 0.00000 0.06764 0.06509 1.86079 A32 1.79708 -0.03515 0.00000 -0.11199 -0.11220 1.68488 A33 0.97029 0.08507 0.00000 0.33155 0.32857 1.29886 A34 2.43631 0.01660 0.00000 0.05477 0.04097 2.47727 D1 0.00056 -0.00414 0.00000 0.00528 0.00484 0.00540 D2 3.14078 -0.00575 0.00000 0.00211 0.00087 -3.14154 D3 -3.14112 -0.00783 0.00000 0.00627 0.00609 -3.13503 D4 -0.00091 -0.00944 0.00000 0.00310 0.00212 0.00121 D5 0.00026 0.00223 0.00000 -0.00263 -0.00212 -0.00186 D6 3.14140 -0.00076 0.00000 -0.00275 -0.00252 3.13889 D7 -3.14124 0.00592 0.00000 -0.00362 -0.00337 3.13858 D8 -0.00010 0.00293 0.00000 -0.00374 -0.00376 -0.00386 D9 1.00012 -0.01384 0.00000 0.03535 0.03420 1.03432 D10 3.09451 -0.00755 0.00000 0.04491 0.04393 3.13844 D11 -1.27913 0.01783 0.00000 -0.05214 -0.05423 -1.33335 D12 -2.14157 -0.01753 0.00000 0.03633 0.03546 -2.10611 D13 -0.04717 -0.01124 0.00000 0.04590 0.04518 -0.00199 D14 1.86237 0.01414 0.00000 -0.05116 -0.05297 1.80940 D15 -0.00099 0.00324 0.00000 -0.00461 -0.00451 -0.00550 D16 3.14093 0.00118 0.00000 -0.00365 -0.00382 3.13711 D17 -3.14120 0.00487 0.00000 -0.00137 -0.00026 -3.14147 D18 0.00072 0.00281 0.00000 -0.00041 0.00043 0.00114 D19 -1.55380 0.01464 0.00000 0.01714 0.01876 -1.53504 D20 2.63499 -0.00406 0.00000 0.03728 0.03798 2.67297 D21 1.35496 -0.02294 0.00000 -0.02908 -0.02939 1.32557 D22 1.58641 0.01302 0.00000 0.01395 0.01473 1.60114 D23 -0.50798 -0.00567 0.00000 0.03410 0.03395 -0.47403 D24 -1.78801 -0.02456 0.00000 -0.03226 -0.03342 -1.82143 D25 0.00060 -0.00044 0.00000 0.00128 0.00146 0.00206 D26 -3.14153 -0.00097 0.00000 0.00130 0.00123 -3.14030 D27 -3.14132 0.00163 0.00000 0.00032 0.00077 -3.14055 D28 -0.00026 0.00109 0.00000 0.00034 0.00054 0.00028 D29 0.00023 -0.00148 0.00000 0.00136 0.00117 0.00140 D30 -3.14158 0.00031 0.00000 0.00110 0.00093 -3.14065 D31 -3.14083 -0.00094 0.00000 0.00134 0.00140 -3.13943 D32 0.00054 0.00085 0.00000 0.00108 0.00116 0.00170 D33 -0.00066 0.00058 0.00000 -0.00069 -0.00085 -0.00150 D34 3.14138 0.00357 0.00000 -0.00057 -0.00045 3.14093 D35 3.14116 -0.00121 0.00000 -0.00043 -0.00061 3.14055 D36 0.00001 0.00178 0.00000 -0.00031 -0.00022 -0.00020 D37 -1.05855 0.00532 0.00000 0.03545 0.03921 -1.01933 D38 1.50246 -0.00836 0.00000 -0.00914 -0.00693 1.49553 D39 -2.98338 0.00090 0.00000 0.04472 0.04468 -2.93869 D40 1.01365 0.00629 0.00000 0.06637 0.06708 1.08072 D41 -1.46690 -0.00131 0.00000 0.07028 0.06476 -1.40214 D42 -0.97559 -0.00626 0.00000 0.02001 0.02150 -0.95409 D43 2.82705 -0.01385 0.00000 0.02393 0.01918 2.84623 D44 2.93549 0.01825 0.00000 0.03249 0.03504 2.97053 D45 0.45495 0.01066 0.00000 0.03640 0.03272 0.48767 D46 0.02831 -0.01731 0.00000 -0.08770 -0.09064 -0.06233 D47 0.92519 0.06782 0.00000 0.28347 0.28675 1.21194 Item Value Threshold Converged? Maximum Force 0.092283 0.000450 NO RMS Force 0.022826 0.000300 NO Maximum Displacement 0.572784 0.001800 NO RMS Displacement 0.094638 0.001200 NO Predicted change in Energy=-2.632760D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.690726 -0.892036 0.115439 2 6 0 -4.403013 -1.206094 -0.281081 3 6 0 -3.348347 -0.324428 -0.057647 4 6 0 -3.595051 0.897173 0.569841 5 6 0 -4.892714 1.223014 0.969293 6 6 0 -5.940786 0.327985 0.742956 7 1 0 -2.328892 -0.587976 -0.373946 8 1 0 -2.769315 1.600236 0.749475 9 1 0 -5.090684 2.185300 1.463263 10 1 0 -6.962144 0.585602 1.058610 11 6 0 -4.198987 -2.556709 -0.961861 12 1 0 -4.015231 -3.296855 -0.211626 13 1 0 -3.348676 -2.513822 -1.617027 14 6 0 -6.847502 -1.876712 -0.128337 15 1 0 -6.641046 -2.808693 0.368757 16 1 0 -7.730158 -1.441077 0.251380 17 8 0 -4.975411 -1.924079 -2.644707 18 16 0 -6.865858 -1.301055 -2.215835 19 8 0 -7.694975 -0.114203 -1.421065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383497 0.000000 3 C 2.416376 1.392687 0.000000 4 C 2.792776 2.408444 1.395318 0.000000 5 C 2.416469 2.775574 2.415420 1.396304 0.000000 6 C 1.394546 2.401416 2.790582 2.420003 1.396696 7 H 3.410847 2.166258 1.099451 2.167847 3.414259 8 H 3.892050 3.406831 2.165884 1.099275 2.167819 9 H 3.412722 3.875201 3.412864 2.166654 1.099633 10 H 2.165523 3.399133 3.890208 3.416619 2.167213 11 C 2.481330 1.526187 2.554265 3.826244 4.300804 12 H 2.949137 2.127553 3.050208 4.286853 4.753290 13 H 3.334190 2.146282 2.687957 4.059307 4.799692 14 C 1.538553 2.539406 3.828664 4.331318 3.825478 15 H 2.154264 2.828322 4.146717 4.801246 4.435309 16 H 2.116415 3.377666 4.532402 4.761086 3.957760 17 O 3.032358 2.535719 3.449508 4.494238 4.792915 18 S 2.642550 3.133352 4.240809 4.826010 4.517661 19 O 2.642515 3.650863 4.560294 4.668615 3.918498 6 7 8 9 10 6 C 0.000000 7 H 3.890018 0.000000 8 H 3.417147 2.498863 0.000000 9 H 2.165902 4.323644 2.498109 0.000000 10 H 1.099625 4.989643 4.324912 2.495023 0.000000 11 C 3.776470 2.778274 4.717289 5.400277 4.646661 12 H 4.214079 3.195014 5.143687 5.832313 5.036991 13 H 4.512696 2.508803 4.781365 5.882561 5.461009 14 C 2.538104 4.705210 5.430591 4.703141 2.735868 15 H 3.235605 4.906921 5.879957 5.342427 3.478540 16 H 2.563802 5.503861 5.840175 4.646084 2.312768 17 O 4.180910 3.734380 5.367320 5.811687 4.894912 18 S 3.501995 4.948242 5.830284 5.370444 3.780309 19 O 2.820584 5.487784 5.649130 4.515462 2.678723 11 12 13 14 15 11 C 0.000000 12 H 1.069783 0.000000 13 H 1.074295 1.741432 0.000000 14 C 2.858634 3.169464 3.855371 0.000000 15 H 2.792436 2.733140 3.856162 1.076250 0.000000 16 H 3.896891 4.178393 4.882531 1.055009 1.752231 17 O 1.958322 2.954038 2.012509 3.136732 3.554975 18 S 3.203330 4.015737 3.768281 2.165495 3.000605 19 O 4.289363 5.013236 4.968590 2.344311 3.402132 16 17 18 19 16 H 0.000000 17 O 4.026070 0.000000 18 S 2.617970 2.036143 0.000000 19 O 2.135159 3.488406 1.651578 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 -0.317154 -0.349886 0.684904 2 6 0 -0.752337 0.918563 0.344729 3 6 0 -1.977206 1.110768 -0.289566 4 6 0 -2.774892 0.006774 -0.592560 5 6 0 -2.340662 -1.276914 -0.256031 6 6 0 -1.111968 -1.455453 0.383654 7 1 0 -2.313276 2.124490 -0.550748 8 1 0 -3.742746 0.148236 -1.094211 9 1 0 -2.966500 -2.149149 -0.494201 10 1 0 -0.771502 -2.466899 0.648672 11 6 0 0.165676 2.083947 0.703030 12 1 0 -0.060520 2.408204 1.697076 13 1 0 -0.000012 2.903675 0.028714 14 6 0 1.033810 -0.550783 1.393198 15 1 0 1.037178 -0.014443 2.326281 16 1 0 1.162940 -1.584667 1.558887 17 8 0 1.388831 1.688599 -0.774339 18 16 0 2.044832 -0.218291 -0.492710 19 8 0 1.534358 -1.788462 -0.533819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5030174 0.9135723 0.6901715 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8615720196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999245 0.032054 0.003355 -0.021702 Ang= 4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.200349454130 A.U. after 21 cycles NFock= 20 Conv=0.53D-08 -V/T= 1.0060 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 -0.036132585 -0.022044320 0.004499314 2 6 0.007660633 -0.038521689 -0.017022088 3 6 0.012625880 0.002854550 -0.002477215 4 6 0.007141674 0.003073817 0.000658044 5 6 -0.004231690 0.005660298 0.003672123 6 6 -0.004614526 0.011491657 0.008267743 7 1 -0.004882957 0.001778734 0.001110632 8 1 -0.003876954 -0.003338592 -0.000947095 9 1 0.000734662 -0.004468482 -0.002509682 10 1 0.003163994 -0.000313723 -0.002492921 11 6 0.015168317 0.104695864 -0.054147639 12 1 -0.037728702 -0.027465412 -0.013669258 13 1 0.013900532 -0.005156350 -0.009236526 14 6 0.059172010 0.032037317 -0.027075312 15 1 -0.001331927 -0.012384291 -0.016930993 16 1 -0.025955905 0.001269362 -0.001573397 17 8 -0.072072278 -0.009369776 0.111648411 18 16 0.011635519 0.016696001 0.100640076 19 8 0.059624305 -0.056494964 -0.082414217 ------------------------------------------------------------------- Cartesian Forces: Max 0.111648411 RMS 0.034859291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110189751 RMS 0.021489349 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06539 -0.03089 0.00114 0.00579 0.00776 Eigenvalues --- 0.01148 0.01225 0.01364 0.01473 0.01695 Eigenvalues --- 0.01739 0.01981 0.02416 0.02724 0.02816 Eigenvalues --- 0.02989 0.03016 0.04528 0.04588 0.04953 Eigenvalues --- 0.06391 0.07444 0.08554 0.08978 0.09608 Eigenvalues --- 0.10868 0.11000 0.11071 0.12782 0.15001 Eigenvalues --- 0.15622 0.15839 0.17448 0.20024 0.24518 Eigenvalues --- 0.25271 0.25399 0.25703 0.25888 0.26479 Eigenvalues --- 0.26896 0.27501 0.27691 0.31619 0.32054 Eigenvalues --- 0.48920 0.52844 0.54040 0.54793 0.69888 Eigenvalues --- 1.35792 RFO step: Lambda=-1.58921227D-01 EMin=-6.53890536D-02 Quartic linear search produced a step of 0.27659. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.04769808 RMS(Int)= 0.00971078 Iteration 2 RMS(Cart)= 0.00944915 RMS(Int)= 0.00083226 Iteration 3 RMS(Cart)= 0.00006398 RMS(Int)= 0.00082999 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00082999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61443 0.01121 -0.00610 0.00663 0.00067 2.61510 R2 2.63531 0.01159 -0.00015 0.00347 0.00317 2.63848 R3 2.90744 -0.02421 -0.00076 -0.01270 -0.01392 2.89352 R4 2.63180 0.00763 -0.00106 0.00218 0.00106 2.63286 R5 2.88408 -0.03524 -0.00722 -0.01418 -0.02056 2.86351 R6 2.63677 0.00229 -0.00006 0.00119 0.00129 2.63806 R7 2.07766 -0.00527 -0.00012 -0.00342 -0.00354 2.07412 R8 2.63863 0.00639 0.00077 0.00125 0.00223 2.64086 R9 2.07733 -0.00520 -0.00021 -0.00327 -0.00348 2.07385 R10 2.63937 0.00148 0.00081 0.00037 0.00124 2.64061 R11 2.07801 -0.00517 -0.00007 -0.00339 -0.00346 2.07454 R12 2.07799 -0.00373 0.00001 -0.00331 -0.00330 2.07469 R13 2.02160 0.00294 -0.00011 -0.00043 -0.00054 2.02106 R14 2.03012 0.01643 0.00224 0.01509 0.01734 2.04746 R15 3.70069 -0.09444 -0.06717 -0.22298 -0.28975 3.41095 R16 2.03382 0.00265 0.00327 0.00391 0.00717 2.04099 R17 1.99368 0.02167 -0.00784 0.01526 0.00742 2.00110 R18 4.09219 -0.03929 -0.01777 -0.01727 -0.03556 4.05663 R19 3.84775 -0.08711 0.03292 -0.10248 -0.06987 3.77788 R20 3.12103 -0.11019 -0.00963 -0.04257 -0.05220 3.06883 A1 2.08801 -0.00243 -0.00176 -0.00024 -0.00158 2.08643 A2 2.10495 -0.00515 0.00293 -0.00061 0.00057 2.10551 A3 2.09023 0.00758 -0.00117 0.00085 0.00101 2.09124 A4 2.11200 0.00137 0.00483 -0.00183 0.00285 2.11485 A5 2.04111 -0.00803 -0.01465 -0.00075 -0.01588 2.02523 A6 2.13007 0.00667 0.00982 0.00260 0.01304 2.14310 A7 2.08576 -0.00213 -0.00236 0.00070 -0.00180 2.08396 A8 2.09935 0.00139 0.00131 -0.00020 0.00117 2.10052 A9 2.09808 0.00074 0.00105 -0.00051 0.00061 2.09869 A10 2.09125 0.00224 -0.00084 0.00091 0.00020 2.09145 A11 2.09511 -0.00119 0.00029 -0.00047 -0.00024 2.09486 A12 2.09682 -0.00105 0.00055 -0.00044 0.00004 2.09686 A13 2.09611 0.00221 0.00045 0.00032 0.00080 2.09691 A14 2.09444 -0.00093 -0.00004 -0.00003 -0.00009 2.09435 A15 2.09264 -0.00127 -0.00041 -0.00029 -0.00071 2.09193 A16 2.09322 -0.00125 -0.00032 0.00008 -0.00058 2.09264 A17 2.09518 0.00051 0.00018 -0.00030 0.00005 2.09523 A18 2.09478 0.00074 0.00015 0.00021 0.00053 2.09531 A19 1.89907 0.02287 -0.00320 0.01661 0.01188 1.91095 A20 1.92039 0.01016 0.00270 0.00377 0.00513 1.92552 A21 1.61524 0.01577 0.01281 0.05385 0.06672 1.68196 A22 1.89584 -0.00020 -0.00409 -0.00358 -0.00595 1.88990 A23 2.67755 -0.05408 -0.01555 -0.09143 -0.10672 2.57083 A24 1.34575 0.01400 0.01328 0.03001 0.04389 1.38964 A25 1.91431 0.00574 0.00102 0.01078 0.01190 1.92622 A26 1.88361 0.00096 -0.00748 0.00965 0.00296 1.88656 A27 1.55977 0.01548 0.00365 0.03387 0.03602 1.59579 A28 1.93031 0.00563 0.00544 0.00940 0.01428 1.94460 A29 2.31456 -0.02325 0.02028 -0.08533 -0.06498 2.24958 A30 1.80297 0.00028 -0.02625 0.03729 0.01071 1.81368 A31 1.86079 0.03575 0.01800 0.03784 0.05614 1.91693 A32 1.68488 -0.01730 -0.03104 0.00132 -0.02982 1.65506 A33 1.29886 0.04575 0.09088 -0.01971 0.07212 1.37097 A34 2.47727 -0.00092 0.01133 -0.04595 -0.03940 2.43787 D1 0.00540 -0.00086 0.00134 0.01146 0.01286 0.01826 D2 -3.14154 0.00194 0.00024 0.01714 0.01721 -3.12433 D3 -3.13503 -0.00466 0.00168 0.01026 0.01210 -3.12293 D4 0.00121 -0.00187 0.00059 0.01593 0.01645 0.01766 D5 -0.00186 -0.00051 -0.00059 -0.00870 -0.00925 -0.01112 D6 3.13889 -0.00168 -0.00070 -0.00545 -0.00612 3.13277 D7 3.13858 0.00325 -0.00093 -0.00750 -0.00850 3.13008 D8 -0.00386 0.00208 -0.00104 -0.00425 -0.00537 -0.00922 D9 1.03432 -0.00411 0.00946 -0.01192 -0.00271 1.03161 D10 3.13844 0.00667 0.01215 0.01166 0.02377 -3.12097 D11 -1.33335 0.01214 -0.01500 0.06278 0.04751 -1.28585 D12 -2.10611 -0.00791 0.00981 -0.01313 -0.00347 -2.10958 D13 -0.00199 0.00287 0.01250 0.01045 0.02301 0.02102 D14 1.80940 0.00834 -0.01465 0.06157 0.04675 1.85615 D15 -0.00550 0.00171 -0.00125 -0.00659 -0.00793 -0.01343 D16 3.13711 0.00144 -0.00106 -0.00166 -0.00280 3.13430 D17 -3.14147 -0.00118 -0.00007 -0.01255 -0.01249 3.12923 D18 0.00114 -0.00145 0.00012 -0.00761 -0.00736 -0.00622 D19 -1.53504 0.01419 0.00519 0.02950 0.03565 -1.49939 D20 2.67297 -0.00539 0.01051 0.02159 0.03256 2.70554 D21 1.32557 -0.02566 -0.00813 -0.02983 -0.03826 1.28731 D22 1.60114 0.01699 0.00407 0.03522 0.04004 1.64119 D23 -0.47403 -0.00258 0.00939 0.02731 0.03696 -0.43707 D24 -1.82143 -0.02286 -0.00924 -0.02411 -0.03387 -1.85530 D25 0.00206 -0.00120 0.00040 -0.00103 -0.00059 0.00146 D26 -3.14030 -0.00042 0.00034 0.00231 0.00266 -3.13763 D27 -3.14055 -0.00092 0.00021 -0.00596 -0.00571 3.13692 D28 0.00028 -0.00014 0.00015 -0.00262 -0.00246 -0.00218 D29 0.00140 -0.00015 0.00032 0.00368 0.00401 0.00540 D30 -3.14065 0.00102 0.00026 0.00294 0.00318 -3.13748 D31 -3.13943 -0.00093 0.00039 0.00034 0.00075 -3.13869 D32 0.00170 0.00024 0.00032 -0.00040 -0.00008 0.00162 D33 -0.00150 0.00102 -0.00023 0.00119 0.00092 -0.00058 D34 3.14093 0.00219 -0.00013 -0.00206 -0.00222 3.13871 D35 3.14055 -0.00015 -0.00017 0.00193 0.00175 -3.14089 D36 -0.00020 0.00101 -0.00006 -0.00132 -0.00139 -0.00159 D37 -1.01933 0.00647 0.01085 -0.00509 0.00742 -1.01192 D38 1.49553 -0.00962 -0.00192 -0.01756 -0.01728 1.47825 D39 -2.93869 0.00012 0.01236 0.00436 0.01452 -2.92417 D40 1.08072 0.00688 0.01855 -0.02962 -0.01230 1.06842 D41 -1.40214 0.01044 0.01791 0.01574 0.03092 -1.37122 D42 -0.95409 -0.00676 0.00595 -0.04147 -0.03462 -0.98871 D43 2.84623 -0.00319 0.00531 0.00389 0.00860 2.85483 D44 2.97053 0.01168 0.00969 -0.00890 0.00100 2.97153 D45 0.48767 0.01525 0.00905 0.03646 0.04422 0.53189 D46 -0.06233 -0.01197 -0.02507 0.02111 -0.00478 -0.06711 D47 1.21194 0.04101 0.07931 0.00284 0.08187 1.29381 Item Value Threshold Converged? Maximum Force 0.110190 0.000450 NO RMS Force 0.021489 0.000300 NO Maximum Displacement 0.299639 0.001800 NO RMS Displacement 0.051931 0.001200 NO Predicted change in Energy=-6.747846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.686116 -0.881436 0.125733 2 6 0 -4.401234 -1.184800 -0.289107 3 6 0 -3.343100 -0.308284 -0.058428 4 6 0 -3.586426 0.904558 0.588584 5 6 0 -4.883209 1.225835 0.998581 6 6 0 -5.933439 0.333419 0.767914 7 1 0 -2.328039 -0.565580 -0.387246 8 1 0 -2.761166 1.604265 0.772202 9 1 0 -5.078311 2.180560 1.504155 10 1 0 -6.951150 0.586158 1.093064 11 6 0 -4.227189 -2.512875 -0.997678 12 1 0 -4.077172 -3.286260 -0.274355 13 1 0 -3.360504 -2.482159 -1.647155 14 6 0 -6.835562 -1.864556 -0.112562 15 1 0 -6.627920 -2.809197 0.368102 16 1 0 -7.724787 -1.427683 0.261297 17 8 0 -5.001635 -2.014575 -2.550076 18 16 0 -6.872108 -1.397600 -2.207515 19 8 0 -7.660451 -0.124218 -1.579627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.419121 1.393248 0.000000 4 C 2.795123 2.408251 1.396001 0.000000 5 C 2.418081 2.775176 2.417174 1.397485 0.000000 6 C 1.396223 2.402069 2.793650 2.422154 1.397353 7 H 3.411685 2.165918 1.097575 2.167276 3.414466 8 H 3.892553 3.405155 2.164818 1.097433 2.167377 9 H 3.412520 3.872967 3.412765 2.166142 1.097802 10 H 2.165611 3.398347 3.891528 3.417199 2.166678 11 C 2.460105 1.515305 2.554218 3.821735 4.288749 12 H 2.920950 2.126350 3.074708 4.306791 4.757001 13 H 3.333754 2.147220 2.692599 4.064409 4.802892 14 C 1.531187 2.533612 3.823899 4.326256 3.820581 15 H 2.159165 2.833499 4.150486 4.805338 4.441058 16 H 2.114932 3.377565 4.533703 4.761565 3.957184 17 O 2.985376 2.482134 3.445356 4.513905 4.807000 18 S 2.667779 3.135410 4.273065 4.890175 4.595343 19 O 2.716547 3.662346 4.581206 4.728340 4.022794 6 7 8 9 10 6 C 0.000000 7 H 3.891208 0.000000 8 H 3.417365 2.498029 0.000000 9 H 2.164538 4.322346 2.497405 0.000000 10 H 1.097878 4.989085 4.323825 2.493720 0.000000 11 C 3.758989 2.787716 4.715140 5.386271 4.625492 12 H 4.199300 3.236404 5.171498 5.835366 5.012504 13 H 4.514425 2.515279 4.786581 5.884094 5.460413 14 C 2.533803 4.698995 5.423673 4.697304 2.733659 15 H 3.243175 4.908497 5.881643 5.346922 3.486901 16 H 2.562629 5.503519 5.838772 4.644130 2.312121 17 O 4.170179 3.731693 5.399373 5.834537 4.882303 18 S 3.568011 4.965300 5.898283 5.458702 3.851670 19 O 2.950077 5.481897 5.702784 4.635640 2.854999 11 12 13 14 15 11 C 0.000000 12 H 1.069497 0.000000 13 H 1.083470 1.744927 0.000000 14 C 2.829728 3.107432 3.848693 0.000000 15 H 2.777890 2.673322 3.852820 1.080046 0.000000 16 H 3.872448 4.128719 4.878634 1.058938 1.767231 17 O 1.804995 2.765993 1.930599 3.054058 3.433946 18 S 3.114987 3.887905 3.717746 2.146674 2.947208 19 O 4.222752 4.954001 4.904487 2.421053 3.474029 16 17 18 19 16 H 0.000000 17 O 3.957754 0.000000 18 S 2.612087 1.999169 0.000000 19 O 2.256581 3.403605 1.623955 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 -0.343724 -0.354217 0.678095 2 6 0 -0.743934 0.918663 0.311143 3 6 0 -1.971990 1.137694 -0.309376 4 6 0 -2.806466 0.051768 -0.579995 5 6 0 -2.404599 -1.238984 -0.225840 6 6 0 -1.173735 -1.442837 0.403456 7 1 0 -2.278897 2.153835 -0.588547 8 1 0 -3.774357 0.212122 -1.071758 9 1 0 -3.056974 -2.095337 -0.440866 10 1 0 -0.860714 -2.457206 0.683470 11 6 0 0.227520 2.038086 0.626294 12 1 0 0.068599 2.376957 1.628160 13 1 0 0.068852 2.874034 -0.044468 14 6 0 0.997880 -0.577980 1.381346 15 1 0 1.034747 -0.021641 2.306348 16 1 0 1.111280 -1.617174 1.550357 17 8 0 1.416691 1.642890 -0.672820 18 16 0 2.073606 -0.231316 -0.443715 19 8 0 1.561318 -1.757601 -0.656429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5532572 0.8975838 0.6839468 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3610038801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.003554 0.001580 0.007498 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.134178071794 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0040 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 -0.034905593 -0.016753066 0.005792281 2 6 0.007704644 -0.029935290 -0.012139783 3 6 0.010258658 0.002972502 -0.001993131 4 6 0.005440794 0.002610319 0.000497491 5 6 -0.003490007 0.004219865 0.002980254 6 6 -0.003638651 0.009968694 0.007358386 7 1 -0.004190271 0.001372651 0.001096993 8 1 -0.003331396 -0.002799966 -0.000734650 9 1 0.000647466 -0.003734434 -0.002214473 10 1 0.002931886 -0.000082801 -0.002104119 11 6 0.008745188 0.091908628 -0.070765132 12 1 -0.035762252 -0.024372956 -0.014291604 13 1 0.017184042 -0.005736775 -0.003420285 14 6 0.049889209 0.030361968 -0.032162663 15 1 -0.002257028 -0.009080694 -0.015641524 16 1 -0.023015722 0.000195693 -0.001442189 17 8 -0.063286445 -0.010034704 0.108467113 18 16 0.014374967 0.024501397 0.095257233 19 8 0.056700511 -0.065581031 -0.064540198 ------------------------------------------------------------------- Cartesian Forces: Max 0.108467113 RMS 0.032916470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103902618 RMS 0.020194531 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.62D-02 DEPred=-6.75D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D-01 1.1837D+00 Trust test= 9.81D-01 RLast= 3.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.719 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08922078 RMS(Int)= 0.04025185 Iteration 2 RMS(Cart)= 0.02343038 RMS(Int)= 0.01776483 Iteration 3 RMS(Cart)= 0.01718031 RMS(Int)= 0.00302314 Iteration 4 RMS(Cart)= 0.00014017 RMS(Int)= 0.00301966 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00301966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61510 0.01294 0.00134 0.00000 -0.00001 2.61509 R2 2.63848 0.00977 0.00634 0.00000 0.00579 2.64427 R3 2.89352 -0.02132 -0.02784 0.00000 -0.03097 2.86255 R4 2.63286 0.00622 0.00212 0.00000 0.00196 2.63482 R5 2.86351 -0.02337 -0.04113 0.00000 -0.03834 2.82517 R6 2.63806 0.00200 0.00258 0.00000 0.00312 2.64118 R7 2.07412 -0.00453 -0.00709 0.00000 -0.00709 2.06703 R8 2.64086 0.00501 0.00447 0.00000 0.00516 2.64602 R9 2.07385 -0.00441 -0.00696 0.00000 -0.00696 2.06688 R10 2.64061 0.00067 0.00248 0.00000 0.00263 2.64324 R11 2.07454 -0.00438 -0.00692 0.00000 -0.00692 2.06762 R12 2.07469 -0.00336 -0.00660 0.00000 -0.00660 2.06808 R13 2.02106 0.00294 -0.00108 0.00000 -0.00108 2.01998 R14 2.04746 0.01563 0.03468 0.00000 0.03468 2.08214 R15 3.41095 -0.09489 -0.57949 0.00000 -0.57598 2.83497 R16 2.04099 0.00055 0.01435 0.00000 0.01435 2.05534 R17 2.00110 0.01890 0.01485 0.00000 0.01485 2.01595 R18 4.05663 -0.04777 -0.07113 0.00000 -0.07416 3.98247 R19 3.77788 -0.07983 -0.13974 0.00000 -0.13838 3.63950 R20 3.06883 -0.10390 -0.10440 0.00000 -0.10440 2.96443 A1 2.08643 -0.00187 -0.00316 0.00000 -0.00131 2.08512 A2 2.10551 -0.00573 0.00113 0.00000 -0.00577 2.09974 A3 2.09124 0.00760 0.00203 0.00000 0.00708 2.09832 A4 2.11485 0.00011 0.00571 0.00000 0.00510 2.11995 A5 2.02523 -0.00660 -0.03176 0.00000 -0.03315 1.99208 A6 2.14310 0.00649 0.02608 0.00000 0.02802 2.17113 A7 2.08396 -0.00165 -0.00361 0.00000 -0.00415 2.07981 A8 2.10052 0.00101 0.00235 0.00000 0.00259 2.10311 A9 2.09869 0.00064 0.00122 0.00000 0.00145 2.10014 A10 2.09145 0.00243 0.00040 0.00000 0.00072 2.09218 A11 2.09486 -0.00120 -0.00049 0.00000 -0.00066 2.09420 A12 2.09686 -0.00124 0.00008 0.00000 -0.00009 2.09677 A13 2.09691 0.00223 0.00160 0.00000 0.00152 2.09843 A14 2.09435 -0.00102 -0.00018 0.00000 -0.00014 2.09421 A15 2.09193 -0.00121 -0.00142 0.00000 -0.00139 2.09054 A16 2.09264 -0.00127 -0.00117 0.00000 -0.00251 2.09013 A17 2.09523 0.00078 0.00010 0.00000 0.00076 2.09599 A18 2.09531 0.00049 0.00106 0.00000 0.00171 2.09703 A19 1.91095 0.01941 0.02376 0.00000 0.02061 1.93156 A20 1.92552 0.00808 0.01026 0.00000 0.00129 1.92681 A21 1.68196 0.01509 0.13343 0.00000 0.13322 1.81518 A22 1.88990 -0.00105 -0.01189 0.00000 -0.00548 1.88442 A23 2.57083 -0.05074 -0.21345 0.00000 -0.21184 2.35899 A24 1.38964 0.01683 0.08778 0.00000 0.08810 1.47774 A25 1.92622 0.00701 0.02381 0.00000 0.02862 1.95484 A26 1.88656 0.00118 0.00591 0.00000 0.00787 1.89444 A27 1.59579 0.01282 0.07203 0.00000 0.06722 1.66301 A28 1.94460 0.00382 0.02857 0.00000 0.02371 1.96830 A29 2.24958 -0.02315 -0.12997 0.00000 -0.13161 2.11797 A30 1.81368 0.00228 0.02143 0.00000 0.02102 1.83471 A31 1.91693 0.03176 0.11227 0.00000 0.11760 2.03453 A32 1.65506 -0.00989 -0.05964 0.00000 -0.05920 1.59586 A33 1.37097 0.03438 0.14423 0.00000 0.15254 1.52351 A34 2.43787 -0.00352 -0.07880 0.00000 -0.08459 2.35329 D1 0.01826 0.00084 0.02571 0.00000 0.02661 0.04487 D2 -3.12433 0.00413 0.03442 0.00000 0.03530 -3.08903 D3 -3.12293 -0.00211 0.02420 0.00000 0.02522 -3.09771 D4 0.01766 0.00118 0.03290 0.00000 0.03390 0.05156 D5 -0.01112 -0.00155 -0.01851 0.00000 -0.01907 -0.03019 D6 3.13277 -0.00179 -0.01223 0.00000 -0.01242 3.12035 D7 3.13008 0.00137 -0.01700 0.00000 -0.01768 3.11240 D8 -0.00922 0.00113 -0.01073 0.00000 -0.01103 -0.02025 D9 1.03161 -0.00244 -0.00542 0.00000 -0.00521 1.02640 D10 -3.12097 0.00735 0.04754 0.00000 0.04875 -3.07223 D11 -1.28585 0.01432 0.09501 0.00000 0.09681 -1.18904 D12 -2.10958 -0.00540 -0.00694 0.00000 -0.00662 -2.11620 D13 0.02102 0.00440 0.04602 0.00000 0.04734 0.06836 D14 1.85615 0.01137 0.09350 0.00000 0.09540 1.95155 D15 -0.01343 0.00051 -0.01586 0.00000 -0.01637 -0.02980 D16 3.13430 0.00100 -0.00560 0.00000 -0.00573 3.12857 D17 3.12923 -0.00300 -0.02498 0.00000 -0.02594 3.10329 D18 -0.00622 -0.00251 -0.01472 0.00000 -0.01530 -0.02152 D19 -1.49939 0.01453 0.07129 0.00000 0.07315 -1.42624 D20 2.70554 -0.00116 0.06512 0.00000 0.06613 2.77167 D21 1.28731 -0.02498 -0.07652 0.00000 -0.07699 1.21032 D22 1.64119 0.01788 0.08008 0.00000 0.08211 1.72329 D23 -0.43707 0.00219 0.07391 0.00000 0.07509 -0.36198 D24 -1.85530 -0.02164 -0.06773 0.00000 -0.06803 -1.92333 D25 0.00146 -0.00112 -0.00118 0.00000 -0.00129 0.00018 D26 -3.13763 -0.00005 0.00533 0.00000 0.00547 -3.13216 D27 3.13692 -0.00162 -0.01142 0.00000 -0.01190 3.12502 D28 -0.00218 -0.00055 -0.00491 0.00000 -0.00514 -0.00732 D29 0.00540 0.00042 0.00801 0.00000 0.00828 0.01369 D30 -3.13748 0.00112 0.00636 0.00000 0.00649 -3.13098 D31 -3.13869 -0.00065 0.00149 0.00000 0.00151 -3.13717 D32 0.00162 0.00005 -0.00016 0.00000 -0.00027 0.00134 D33 -0.00058 0.00096 0.00184 0.00000 0.00191 0.00133 D34 3.13871 0.00119 -0.00443 0.00000 -0.00474 3.13397 D35 -3.14089 0.00026 0.00349 0.00000 0.00370 -3.13719 D36 -0.00159 0.00050 -0.00278 0.00000 -0.00296 -0.00455 D37 -1.01192 0.00757 0.01483 0.00000 0.01922 -0.99270 D38 1.47825 -0.00824 -0.03456 0.00000 -0.02646 1.45179 D39 -2.92417 0.00078 0.02904 0.00000 0.01641 -2.90776 D40 1.06842 0.00478 -0.02460 0.00000 -0.03192 1.03650 D41 -1.37122 0.01001 0.06185 0.00000 0.05468 -1.31654 D42 -0.98871 -0.00611 -0.06925 0.00000 -0.06564 -1.05436 D43 2.85483 -0.00087 0.01720 0.00000 0.02096 2.87579 D44 2.97153 0.00973 0.00200 0.00000 -0.00045 2.97109 D45 0.53189 0.01496 0.08844 0.00000 0.08616 0.61805 D46 -0.06711 -0.00913 -0.00956 0.00000 -0.01020 -0.07731 D47 1.29381 0.03315 0.16374 0.00000 0.15790 1.45172 Item Value Threshold Converged? Maximum Force 0.103903 0.000450 NO RMS Force 0.020195 0.000300 NO Maximum Displacement 0.621791 0.001800 NO RMS Displacement 0.105990 0.001200 NO Predicted change in Energy=-1.249750D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.679392 -0.856527 0.147024 2 6 0 -4.403438 -1.141581 -0.306536 3 6 0 -3.334986 -0.279521 -0.063032 4 6 0 -3.566806 0.915327 0.624012 5 6 0 -4.860337 1.231019 1.057274 6 6 0 -5.918076 0.347261 0.819280 7 1 0 -2.330391 -0.526352 -0.418436 8 1 0 -2.740091 1.605621 0.814587 9 1 0 -5.045771 2.170505 1.586540 10 1 0 -6.927228 0.592045 1.164773 11 6 0 -4.297689 -2.423310 -1.068810 12 1 0 -4.221160 -3.254343 -0.400879 13 1 0 -3.400182 -2.417108 -1.707911 14 6 0 -6.809593 -1.838530 -0.083040 15 1 0 -6.602586 -2.809465 0.361243 16 1 0 -7.714990 -1.404184 0.277031 17 8 0 -5.037141 -2.148773 -2.344913 18 16 0 -6.869075 -1.579618 -2.173660 19 8 0 -7.580585 -0.206892 -1.908664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383846 0.000000 3 C 2.423489 1.394285 0.000000 4 C 2.798214 2.407642 1.397653 0.000000 5 C 2.420177 2.774521 2.421469 1.400214 0.000000 6 C 1.399286 2.403797 2.800658 2.426787 1.398743 7 H 3.412414 2.165307 1.093823 2.166532 3.415655 8 H 3.891953 3.401582 2.162841 1.093748 2.166717 9 H 3.411246 3.868623 3.413283 2.165472 1.094140 10 H 2.165934 3.397017 3.895040 3.418972 2.166076 11 C 2.417057 1.495016 2.556211 3.813965 4.265082 12 H 2.859399 2.122708 3.122340 4.343354 4.759541 13 H 3.327310 2.144142 2.697990 4.070718 4.804907 14 C 1.514798 2.515009 3.808386 4.312692 3.810780 15 H 2.170748 2.839721 4.154255 4.812388 4.454819 16 H 2.111987 3.372816 4.534859 4.765286 3.962591 17 O 2.879607 2.360296 3.405644 4.512771 4.798868 18 S 2.706248 3.123682 4.316803 4.995667 4.730079 19 O 2.874442 3.678957 4.629983 4.876909 4.273656 6 7 8 9 10 6 C 0.000000 7 H 3.894435 0.000000 8 H 3.418052 2.496701 0.000000 9 H 2.161903 4.320447 2.496230 0.000000 10 H 1.094383 4.988816 4.322278 2.491848 0.000000 11 C 3.723788 2.809216 4.712280 5.358511 4.582110 12 H 4.164116 3.319224 5.224000 5.835991 4.956690 13 H 4.513116 2.526293 4.793857 5.882819 5.454115 14 C 2.527185 4.679482 5.406363 4.687315 2.734697 15 H 3.262403 4.906338 5.883653 5.359583 3.510175 16 H 2.567196 5.499834 5.839308 4.649510 2.322409 17 O 4.125330 3.697304 5.417966 5.840596 4.837604 18 S 3.684420 4.978939 6.010314 5.614887 3.983044 19 O 3.242330 5.466935 5.842233 4.928869 3.242097 11 12 13 14 15 11 C 0.000000 12 H 1.068927 0.000000 13 H 1.101820 1.755933 0.000000 14 C 2.761046 2.967413 3.820869 0.000000 15 H 2.739839 2.539673 3.832849 1.087638 0.000000 16 H 3.811542 4.011172 4.856292 1.066794 1.794255 17 O 1.500200 2.380626 1.776910 2.890313 3.195374 18 S 2.923104 3.599849 3.598823 2.107431 2.830066 19 O 4.049108 4.779761 4.732983 2.567017 3.589199 16 17 18 19 16 H 0.000000 17 O 3.820979 0.000000 18 S 2.598506 1.925941 0.000000 19 O 2.495764 3.229602 1.568709 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 -0.392155 -0.377757 0.658650 2 6 0 -0.730433 0.901462 0.253437 3 6 0 -1.963091 1.175527 -0.337727 4 6 0 -2.861345 0.127443 -0.557029 5 6 0 -2.515863 -1.176925 -0.183043 6 6 0 -1.281826 -1.432011 0.424053 7 1 0 -2.218936 2.194836 -0.641045 8 1 0 -3.828426 0.325770 -1.027882 9 1 0 -3.213535 -2.000360 -0.362906 10 1 0 -1.016116 -2.450892 0.722303 11 6 0 0.334173 1.922029 0.498652 12 1 0 0.306214 2.260397 1.512225 13 1 0 0.186287 2.796080 -0.155696 14 6 0 0.930955 -0.635940 1.349544 15 1 0 1.034252 -0.054078 2.262628 16 1 0 1.028033 -1.685293 1.515333 17 8 0 1.418679 1.555409 -0.470902 18 16 0 2.116668 -0.235248 -0.345978 19 8 0 1.672953 -1.636091 -0.895164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6671181 0.8654306 0.6769200 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0171862348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.012519 0.003533 0.009059 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.240659960817E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-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 -0.031544987 -0.006729995 0.009629042 2 6 0.009668758 -0.010404909 0.002216222 3 6 0.005969558 0.003930245 -0.001146041 4 6 0.002203519 0.001189870 -0.000065713 5 6 -0.002244717 0.001173168 0.001385419 6 6 -0.001036689 0.007599034 0.006024895 7 1 -0.002755921 0.000654067 0.001009940 8 1 -0.002215866 -0.001756709 -0.000265466 9 1 0.000492542 -0.002269176 -0.001552286 10 1 0.002254975 0.000286992 -0.001321592 11 6 0.017834050 0.049868643 -0.054866968 12 1 -0.026389267 -0.018952930 -0.008872410 13 1 0.027944842 -0.007825639 0.005737837 14 6 0.030982177 0.023772776 -0.039570827 15 1 -0.003304719 -0.002810533 -0.012012089 16 1 -0.017867411 -0.002360473 -0.000228875 17 8 -0.071792094 0.000135503 0.044339709 18 16 0.015471668 0.030782386 0.079356174 19 8 0.046329584 -0.066282321 -0.029796973 ------------------------------------------------------------------- Cartesian Forces: Max 0.079356174 RMS 0.024768896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084048439 RMS 0.014914531 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03342 0.00124 0.00600 0.00863 0.01148 Eigenvalues --- 0.01225 0.01395 0.01587 0.01664 0.01744 Eigenvalues --- 0.02007 0.02466 0.02728 0.02816 0.02989 Eigenvalues --- 0.03069 0.03533 0.04560 0.05273 0.06644 Eigenvalues --- 0.07828 0.08052 0.08968 0.09583 0.10868 Eigenvalues --- 0.10983 0.11065 0.12141 0.13328 0.14991 Eigenvalues --- 0.15641 0.15828 0.17584 0.23502 0.25075 Eigenvalues --- 0.25338 0.25555 0.25857 0.26431 0.26805 Eigenvalues --- 0.27404 0.27506 0.31587 0.32899 0.48931 Eigenvalues --- 0.52782 0.53916 0.54526 0.59125 0.72211 Eigenvalues --- 1.61798 RFO step: Lambda=-6.86269496D-02 EMin=-3.34205840D-02 Quartic linear search produced a step of 0.57713. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.10790632 RMS(Int)= 0.03239078 Iteration 2 RMS(Cart)= 0.04074098 RMS(Int)= 0.00861967 Iteration 3 RMS(Cart)= 0.00248292 RMS(Int)= 0.00827353 Iteration 4 RMS(Cart)= 0.00000675 RMS(Int)= 0.00827353 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00827353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61509 0.01837 -0.00001 0.01175 0.01078 2.62587 R2 2.64427 0.00673 0.00334 -0.00025 0.00181 2.64608 R3 2.86255 -0.01258 -0.01787 0.03004 0.00511 2.86766 R4 2.63482 0.00388 0.00113 0.00135 0.00217 2.63699 R5 2.82517 0.00455 -0.02213 0.02871 0.01440 2.83957 R6 2.64118 0.00072 0.00180 -0.00520 -0.00212 2.63906 R7 2.06703 -0.00301 -0.00409 0.00149 -0.00260 2.06443 R8 2.64602 0.00231 0.00298 0.00064 0.00517 2.65119 R9 2.06688 -0.00283 -0.00402 0.00044 -0.00358 2.06331 R10 2.64324 -0.00110 0.00152 -0.00402 -0.00222 2.64102 R11 2.06762 -0.00278 -0.00399 0.00210 -0.00190 2.06573 R12 2.06808 -0.00243 -0.00381 -0.00097 -0.00478 2.06330 R13 2.01998 0.00730 -0.00062 0.01607 0.01545 2.03542 R14 2.08214 0.01939 0.02001 0.00665 0.02667 2.10880 R15 2.83497 -0.03367 -0.33241 0.19801 -0.13215 2.70281 R16 2.05534 -0.00303 0.00828 -0.00372 0.00456 2.05990 R17 2.01595 0.01413 0.00857 -0.00010 0.00847 2.02442 R18 3.98247 -0.05159 -0.04280 -0.16285 -0.20792 3.77454 R19 3.63950 -0.06001 -0.07986 -0.26191 -0.34206 3.29744 R20 2.96443 -0.08405 -0.06025 0.02375 -0.03650 2.92793 A1 2.08512 -0.00180 -0.00076 -0.00353 0.00016 2.08528 A2 2.09974 -0.00507 -0.00333 0.00841 -0.01119 2.08855 A3 2.09832 0.00686 0.00409 -0.00490 0.01081 2.10914 A4 2.11995 -0.00216 0.00294 -0.00270 -0.00166 2.11829 A5 1.99208 -0.00294 -0.01913 0.01787 -0.00316 1.98892 A6 2.17113 0.00508 0.01617 -0.01527 0.00450 2.17562 A7 2.07981 -0.00069 -0.00240 0.00309 -0.00020 2.07960 A8 2.10311 0.00036 0.00150 -0.00182 0.00011 2.10322 A9 2.10014 0.00032 0.00084 -0.00124 0.00003 2.10017 A10 2.09218 0.00294 0.00042 -0.00113 0.00026 2.09243 A11 2.09420 -0.00130 -0.00038 0.00189 0.00100 2.09520 A12 2.09677 -0.00166 -0.00005 -0.00079 -0.00135 2.09542 A13 2.09843 0.00260 0.00088 0.00211 0.00295 2.10138 A14 2.09421 -0.00137 -0.00008 -0.00238 -0.00244 2.09176 A15 2.09054 -0.00124 -0.00080 0.00028 -0.00050 2.09004 A16 2.09013 -0.00096 -0.00145 0.00201 -0.00237 2.08776 A17 2.09599 0.00101 0.00044 0.00006 0.00196 2.09795 A18 2.09703 -0.00005 0.00099 -0.00206 0.00038 2.09741 A19 1.93156 0.01076 0.01189 -0.02280 -0.01173 1.91984 A20 1.92681 0.00352 0.00074 0.00053 -0.01410 1.91272 A21 1.81518 0.01059 0.07688 0.06692 0.13332 1.94849 A22 1.88442 -0.00432 -0.00316 -0.00291 0.00366 1.88808 A23 2.35899 -0.03855 -0.12226 -0.11232 -0.22883 2.13016 A24 1.47774 0.02502 0.05085 0.10803 0.15798 1.63572 A25 1.95484 0.00551 0.01652 0.00757 0.02585 1.98068 A26 1.89444 0.00134 0.00454 -0.00052 0.00969 1.90413 A27 1.66301 0.01170 0.03879 0.08373 0.11525 1.77825 A28 1.96830 0.00097 0.01368 -0.00576 0.00211 1.97041 A29 2.11797 -0.01964 -0.07596 -0.08867 -0.16430 1.95367 A30 1.83471 0.00269 0.01213 0.02037 0.02920 1.86391 A31 2.03453 0.01399 0.06787 -0.02683 0.03704 2.07157 A32 1.59586 0.00896 -0.03417 0.11774 0.08587 1.68172 A33 1.52351 0.01393 0.08803 0.09674 0.22297 1.74648 A34 2.35329 -0.00594 -0.04882 -0.21427 -0.29311 2.06017 D1 0.04487 0.00162 0.01536 0.00407 0.01955 0.06442 D2 -3.08903 0.00485 0.02037 0.01841 0.03896 -3.05008 D3 -3.09771 -0.00014 0.01455 -0.01760 -0.00171 -3.09943 D4 0.05156 0.00308 0.01957 -0.00326 0.01770 0.06926 D5 -0.03019 -0.00186 -0.01101 -0.00772 -0.01865 -0.04884 D6 3.12035 -0.00144 -0.00717 -0.00909 -0.01603 3.10432 D7 3.11240 -0.00010 -0.01020 0.01393 0.00289 3.11529 D8 -0.02025 0.00033 -0.00636 0.01256 0.00551 -0.01474 D9 1.02640 -0.00014 -0.00301 0.04982 0.04499 1.07139 D10 -3.07223 0.00590 0.02813 0.04731 0.07392 -2.99831 D11 -1.18904 0.01355 0.05587 0.10111 0.15711 -1.03193 D12 -2.11620 -0.00192 -0.00382 0.02799 0.02342 -2.09278 D13 0.06836 0.00412 0.02732 0.02548 0.05235 0.12071 D14 1.95155 0.01177 0.05506 0.07928 0.13554 2.08709 D15 -0.02980 -0.00024 -0.00945 0.00324 -0.00627 -0.03608 D16 3.12857 0.00058 -0.00331 0.00101 -0.00219 3.12638 D17 3.10329 -0.00384 -0.01497 -0.01247 -0.02787 3.07542 D18 -0.02152 -0.00303 -0.00883 -0.01469 -0.02379 -0.04531 D19 -1.42624 0.01097 0.04222 0.01563 0.06001 -1.36623 D20 2.77167 0.00719 0.03816 0.03352 0.07164 2.84331 D21 1.21032 -0.02499 -0.04444 -0.10962 -0.15479 1.05552 D22 1.72329 0.01434 0.04739 0.03038 0.08019 1.80348 D23 -0.36198 0.01056 0.04334 0.04827 0.09182 -0.27016 D24 -1.92333 -0.02161 -0.03926 -0.09487 -0.13462 -2.05795 D25 0.00018 -0.00088 -0.00074 -0.00697 -0.00764 -0.00746 D26 -3.13216 0.00011 0.00316 -0.00327 -0.00004 -3.13220 D27 3.12502 -0.00169 -0.00687 -0.00475 -0.01171 3.11331 D28 -0.00732 -0.00070 -0.00297 -0.00105 -0.00411 -0.01143 D29 0.01369 0.00072 0.00478 0.00349 0.00834 0.02203 D30 -3.13098 0.00099 0.00375 0.00594 0.00960 -3.12138 D31 -3.13717 -0.00027 0.00087 -0.00020 0.00075 -3.13642 D32 0.00134 0.00000 -0.00016 0.00224 0.00201 0.00335 D33 0.00133 0.00077 0.00111 0.00400 0.00494 0.00627 D34 3.13397 0.00035 -0.00274 0.00538 0.00233 3.13630 D35 -3.13719 0.00050 0.00214 0.00156 0.00369 -3.13350 D36 -0.00455 0.00008 -0.00171 0.00294 0.00108 -0.00347 D37 -0.99270 0.01172 0.01109 0.04624 0.06246 -0.93024 D38 1.45179 -0.00687 -0.01527 -0.05609 -0.06009 1.39170 D39 -2.90776 0.00240 0.00947 0.02135 0.00904 -2.89872 D40 1.03650 0.00175 -0.01842 -0.06463 -0.09505 0.94145 D41 -1.31654 0.00824 0.03156 0.15595 0.16342 -1.15312 D42 -1.05436 -0.00506 -0.03788 -0.09697 -0.12629 -1.18065 D43 2.87579 0.00143 0.01210 0.12361 0.13218 3.00797 D44 2.97109 0.00750 -0.00026 -0.03390 -0.03333 2.93776 D45 0.61805 0.01399 0.04972 0.18668 0.22514 0.84319 D46 -0.07731 -0.00452 -0.00589 0.01724 0.02144 -0.05587 D47 1.45172 0.02413 0.09113 0.27423 0.32475 1.77647 Item Value Threshold Converged? Maximum Force 0.084048 0.000450 NO RMS Force 0.014915 0.000300 NO Maximum Displacement 0.814711 0.001800 NO RMS Displacement 0.137135 0.001200 NO Predicted change in Energy=-9.030074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.679167 -0.819960 0.192784 2 6 0 -4.413545 -1.091873 -0.312301 3 6 0 -3.334849 -0.241758 -0.065406 4 6 0 -3.544355 0.927495 0.668929 5 6 0 -4.829427 1.236875 1.139186 6 6 0 -5.898092 0.368579 0.899984 7 1 0 -2.342638 -0.476569 -0.457611 8 1 0 -2.712497 1.607521 0.863158 9 1 0 -4.996415 2.161647 1.697629 10 1 0 -6.895691 0.610634 1.271938 11 6 0 -4.346481 -2.335184 -1.153487 12 1 0 -4.323527 -3.206898 -0.521242 13 1 0 -3.412789 -2.323610 -1.764541 14 6 0 -6.812261 -1.798940 -0.053197 15 1 0 -6.633564 -2.786193 0.372964 16 1 0 -7.731825 -1.361553 0.279561 17 8 0 -5.204946 -2.247261 -2.294088 18 16 0 -6.886166 -1.849755 -2.048585 19 8 0 -7.341284 -0.397623 -2.339791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389549 0.000000 3 C 2.428334 1.395434 0.000000 4 C 2.799595 2.407519 1.396529 0.000000 5 C 2.418327 2.775399 2.423048 1.402950 0.000000 6 C 1.400245 2.409654 2.806190 2.430195 1.397570 7 H 3.416629 2.165264 1.092448 2.164397 3.416105 8 H 3.891426 3.400293 2.160876 1.091855 2.166786 9 H 3.408913 3.868455 3.412543 2.165602 1.093136 10 H 2.165896 3.401381 3.898033 3.419864 2.163157 11 C 2.425778 1.502636 2.567051 3.822261 4.271907 12 H 2.836383 2.127226 3.158690 4.372279 4.770752 13 H 3.350903 2.151207 2.688353 4.063098 4.807863 14 C 1.517502 2.514143 3.810165 4.316726 3.817013 15 H 2.193037 2.875551 4.189014 4.839657 4.475163 16 H 2.124678 3.381421 4.550422 4.788136 3.989323 17 O 2.906305 2.426668 3.533600 4.649312 4.905873 18 S 2.746100 3.114952 4.373843 5.125007 4.890741 19 O 3.058584 3.628271 4.609625 5.022449 4.591763 6 7 8 9 10 6 C 0.000000 7 H 3.898537 0.000000 8 H 3.418237 2.494927 0.000000 9 H 2.159711 4.318307 2.493928 0.000000 10 H 1.091854 4.990355 4.319722 2.488795 0.000000 11 C 3.732904 2.820298 4.720348 5.364025 4.589009 12 H 4.157304 3.373820 5.262187 5.847858 4.940150 13 H 4.530376 2.502968 4.780063 5.883198 5.473628 14 C 2.538189 4.678648 5.408489 4.695630 2.751181 15 H 3.281960 4.943305 5.909296 5.377371 3.523536 16 H 2.596316 5.510894 5.860856 4.680418 2.360816 17 O 4.186307 3.834163 5.571342 5.951114 4.872651 18 S 3.819864 5.006045 6.152278 5.804880 4.132733 19 O 3.628499 5.341844 5.975379 5.324381 3.776205 11 12 13 14 15 11 C 0.000000 12 H 1.077100 0.000000 13 H 1.115931 1.776354 0.000000 14 C 2.752864 2.897449 3.841924 0.000000 15 H 2.786433 2.512542 3.893109 1.090052 0.000000 16 H 3.802911 3.957661 4.874215 1.071277 1.801250 17 O 1.430267 2.200179 1.870314 2.793929 3.073200 18 S 2.736209 3.277458 3.517039 1.997402 2.608567 19 O 3.759030 4.506219 4.412868 2.733508 3.683093 16 17 18 19 16 H 0.000000 17 O 3.713928 0.000000 18 S 2.524628 1.744930 0.000000 19 O 2.818277 2.826161 1.549394 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 -0.478959 -0.451788 0.615717 2 6 0 -0.721997 0.863868 0.240446 3 6 0 -1.945975 1.248403 -0.308414 4 6 0 -2.929437 0.280401 -0.523050 5 6 0 -2.674632 -1.059719 -0.195299 6 6 0 -1.450987 -1.429224 0.369820 7 1 0 -2.126905 2.289547 -0.585413 8 1 0 -3.889194 0.563629 -0.959852 9 1 0 -3.437888 -1.819879 -0.381155 10 1 0 -1.258495 -2.472500 0.628020 11 6 0 0.448037 1.783591 0.447913 12 1 0 0.524320 2.053809 1.487772 13 1 0 0.299464 2.717545 -0.144505 14 6 0 0.845910 -0.816671 1.259451 15 1 0 1.026791 -0.301774 2.203049 16 1 0 0.911377 -1.882361 1.346938 17 8 0 1.585520 1.370208 -0.314263 18 16 0 2.152047 -0.272014 -0.150148 19 8 0 1.785231 -1.283828 -1.264733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8308482 0.8076354 0.6661168 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3412998598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998979 -0.041031 0.007049 0.017548 Ang= -5.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.468681373188E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027677545 -0.008416952 0.006353814 2 6 0.000716047 -0.010021808 -0.005061400 3 6 0.003748155 0.002160809 -0.001908606 4 6 -0.000290537 0.001282058 0.000685791 5 6 -0.000030764 0.000652789 0.000707332 6 6 -0.000424643 0.004055467 0.005376321 7 1 -0.001980758 0.000367771 0.000795868 8 1 -0.001572121 -0.001227532 -0.000031782 9 1 0.000416179 -0.001645246 -0.001325684 10 1 0.001533031 0.000266124 -0.000824568 11 6 0.031574680 0.027050315 -0.018823649 12 1 -0.015034494 -0.014335763 -0.003311287 13 1 0.011708069 -0.004716120 0.003739131 14 6 0.025097495 0.019584424 -0.038639282 15 1 -0.001785787 0.000308401 -0.003499827 16 1 -0.014364942 -0.001977513 0.003149385 17 8 -0.036100180 -0.002729339 0.012899553 18 16 -0.001147030 0.056413201 0.029526302 19 8 0.025615144 -0.067071086 0.010192588 ------------------------------------------------------------------- Cartesian Forces: Max 0.067071086 RMS 0.017433291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072300624 RMS 0.009941500 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.09D-02 DEPred=-9.03D-02 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 8.4853D-01 2.7186D+00 Trust test= 7.86D-01 RLast= 9.06D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.32913 0.00124 0.00598 0.00810 0.01148 Eigenvalues --- 0.01224 0.01402 0.01601 0.01727 0.01840 Eigenvalues --- 0.01988 0.02440 0.02729 0.02815 0.02944 Eigenvalues --- 0.02990 0.04420 0.05042 0.05443 0.06220 Eigenvalues --- 0.06835 0.07673 0.08770 0.09284 0.09952 Eigenvalues --- 0.10868 0.10993 0.11071 0.12655 0.14949 Eigenvalues --- 0.15625 0.15737 0.17078 0.23296 0.25062 Eigenvalues --- 0.25333 0.25607 0.25860 0.26262 0.26795 Eigenvalues --- 0.27272 0.27503 0.31156 0.31922 0.37698 Eigenvalues --- 0.48800 0.52828 0.54089 0.54725 0.70027 Eigenvalues --- 1.59190 RFO step: Lambda=-3.33971730D-01 EMin=-3.29129231D-01 I= 1 Eig= -3.29D-01 Dot1= -2.38D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.38D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.54D-03. Quartic linear search produced a step of 0.50192. Iteration 1 RMS(Cart)= 0.07681168 RMS(Int)= 0.02458485 Iteration 2 RMS(Cart)= 0.02880545 RMS(Int)= 0.00394466 Iteration 3 RMS(Cart)= 0.00023303 RMS(Int)= 0.00392822 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00392822 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00392822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62587 0.01663 0.00541 0.02854 0.03264 2.65850 R2 2.64608 0.00429 0.00091 0.00965 0.00979 2.65587 R3 2.86766 -0.01755 0.00256 -0.06325 -0.06383 2.80384 R4 2.63699 0.00212 0.00109 0.00160 0.00234 2.63932 R5 2.83957 0.00208 0.00723 -0.00203 0.00820 2.84777 R6 2.63906 0.00096 -0.00107 0.00428 0.00398 2.64304 R7 2.06443 -0.00216 -0.00130 -0.01035 -0.01166 2.05277 R8 2.65119 -0.00041 0.00260 0.00159 0.00529 2.65648 R9 2.06331 -0.00197 -0.00179 -0.00836 -0.01016 2.05315 R10 2.64102 -0.00113 -0.00111 -0.00144 -0.00221 2.63881 R11 2.06573 -0.00213 -0.00095 -0.00933 -0.01028 2.05544 R12 2.06330 -0.00162 -0.00240 -0.00812 -0.01052 2.05278 R13 2.03542 0.00934 0.00775 0.01570 0.02345 2.05887 R14 2.10880 0.00770 0.01338 0.05728 0.07067 2.17947 R15 2.70281 -0.00201 -0.06633 -0.27769 -0.34277 2.36004 R16 2.05990 -0.00194 0.00229 -0.00639 -0.00410 2.05580 R17 2.02442 0.01250 0.00425 0.04833 0.05258 2.07700 R18 3.77454 -0.03834 -0.10436 -0.08473 -0.19000 3.58454 R19 3.29744 -0.01987 -0.17169 -0.08385 -0.25514 3.04230 R20 2.92793 -0.07230 -0.01832 -0.32333 -0.34165 2.58628 A1 2.08528 -0.00061 0.00008 0.00009 0.00252 2.08780 A2 2.08855 -0.00321 -0.00562 -0.03540 -0.05068 2.03787 A3 2.10914 0.00381 0.00543 0.03549 0.04816 2.15730 A4 2.11829 -0.00383 -0.00083 -0.00266 -0.00379 2.11451 A5 1.98892 0.00499 -0.00159 -0.03193 -0.03707 1.95185 A6 2.17562 -0.00118 0.00226 0.03460 0.04059 2.21621 A7 2.07960 0.00051 -0.00010 -0.00411 -0.00516 2.07445 A8 2.10322 -0.00033 0.00005 0.00117 0.00169 2.10491 A9 2.10017 -0.00018 0.00001 0.00288 0.00336 2.10353 A10 2.09243 0.00272 0.00013 0.00731 0.00795 2.10038 A11 2.09520 -0.00115 0.00050 -0.00359 -0.00335 2.09186 A12 2.09542 -0.00157 -0.00068 -0.00372 -0.00466 2.09077 A13 2.10138 0.00177 0.00148 0.00378 0.00533 2.10670 A14 2.09176 -0.00104 -0.00123 -0.00178 -0.00304 2.08872 A15 2.09004 -0.00073 -0.00025 -0.00200 -0.00228 2.08776 A16 2.08776 -0.00055 -0.00119 -0.00431 -0.00732 2.08045 A17 2.09795 0.00073 0.00098 0.00296 0.00485 2.10281 A18 2.09741 -0.00018 0.00019 0.00134 0.00243 2.09984 A19 1.91984 0.00921 -0.00589 0.06092 0.05358 1.97342 A20 1.91272 0.00419 -0.00707 0.02054 0.00492 1.91764 A21 1.94849 -0.00489 0.06691 -0.00463 0.05461 2.00310 A22 1.88808 -0.00213 0.00184 -0.01259 -0.00569 1.88238 A23 2.13016 -0.01861 -0.11485 -0.08324 -0.19312 1.93704 A24 1.63572 0.01506 0.07930 0.01995 0.09599 1.73171 A25 1.98068 0.00087 0.01297 0.00653 0.01998 2.00066 A26 1.90413 0.00309 0.00486 0.00426 0.01151 1.91564 A27 1.77825 0.00527 0.05785 0.00264 0.05728 1.83553 A28 1.97041 -0.00163 0.00106 0.00306 0.00087 1.97128 A29 1.95367 -0.00740 -0.08247 -0.00922 -0.09104 1.86262 A30 1.86391 0.00051 0.01466 -0.00811 0.00333 1.86724 A31 2.07157 0.00281 0.01859 0.10730 0.12610 2.19767 A32 1.68172 0.01156 0.04310 -0.08097 -0.03598 1.64575 A33 1.74648 0.00008 0.11191 -0.02548 0.10011 1.84660 A34 2.06017 -0.00542 -0.14712 0.20582 0.04494 2.10512 D1 0.06442 -0.00034 0.00981 -0.00156 0.00849 0.07291 D2 -3.05008 0.00086 0.01955 -0.00245 0.01665 -3.03343 D3 -3.09943 -0.00117 -0.00086 0.00820 0.00886 -3.09056 D4 0.06926 0.00002 0.00888 0.00732 0.01703 0.08628 D5 -0.04884 -0.00018 -0.00936 0.00193 -0.00737 -0.05620 D6 3.10432 -0.00048 -0.00804 0.00336 -0.00447 3.09985 D7 3.11529 0.00075 0.00145 -0.00702 -0.00644 3.10885 D8 -0.01474 0.00046 0.00276 -0.00559 -0.00354 -0.01828 D9 1.07139 0.00078 0.02258 -0.04097 -0.01993 1.05146 D10 -2.99831 0.00175 0.03710 -0.02854 0.00661 -2.99169 D11 -1.03193 0.00592 0.07886 -0.03484 0.04335 -0.98858 D12 -2.09278 -0.00012 0.01176 -0.03155 -0.02020 -2.11298 D13 0.12071 0.00085 0.02628 -0.01912 0.00634 0.12706 D14 2.08709 0.00501 0.06803 -0.02541 0.04308 2.13017 D15 -0.03608 0.00063 -0.00315 -0.00034 -0.00371 -0.03979 D16 3.12638 0.00043 -0.00110 0.00268 0.00151 3.12789 D17 3.07542 -0.00060 -0.01399 -0.00050 -0.01458 3.06084 D18 -0.04531 -0.00080 -0.01194 0.00252 -0.00936 -0.05467 D19 -1.36623 0.00809 0.03012 0.03689 0.06981 -1.29642 D20 2.84331 0.00255 0.03596 0.00282 0.03951 2.88281 D21 1.05552 -0.01486 -0.07769 -0.02833 -0.10579 0.94974 D22 1.80348 0.00937 0.04025 0.03669 0.07945 1.88294 D23 -0.27016 0.00382 0.04609 0.00261 0.04915 -0.22101 D24 -2.05795 -0.01358 -0.06757 -0.02853 -0.09614 -2.15409 D25 -0.00746 -0.00041 -0.00383 0.00211 -0.00155 -0.00901 D26 -3.13220 -0.00024 -0.00002 0.00172 0.00183 -3.13037 D27 3.11331 -0.00022 -0.00588 -0.00093 -0.00679 3.10652 D28 -0.01143 -0.00004 -0.00206 -0.00131 -0.00341 -0.01484 D29 0.02203 0.00009 0.00419 -0.00163 0.00264 0.02467 D30 -3.12138 0.00045 0.00482 -0.00208 0.00263 -3.11876 D31 -3.13642 -0.00008 0.00038 -0.00125 -0.00072 -3.13714 D32 0.00335 0.00028 0.00101 -0.00169 -0.00074 0.00262 D33 0.00627 0.00033 0.00248 -0.00017 0.00210 0.00837 D34 3.13630 0.00063 0.00117 -0.00159 -0.00077 3.13553 D35 -3.13350 -0.00002 0.00185 0.00028 0.00212 -3.13138 D36 -0.00347 0.00028 0.00054 -0.00114 -0.00076 -0.00423 D37 -0.93024 0.00986 0.03135 0.03078 0.06730 -0.86294 D38 1.39170 -0.00209 -0.03016 0.03067 0.00955 1.40125 D39 -2.89872 -0.00049 0.00454 0.00012 -0.00646 -2.90518 D40 0.94145 -0.00105 -0.04771 0.07612 0.02111 0.96257 D41 -1.15312 0.00146 0.08203 -0.11056 -0.03987 -1.19299 D42 -1.18065 -0.00160 -0.06339 0.07135 0.01111 -1.16953 D43 3.00797 0.00092 0.06634 -0.11533 -0.04987 2.95810 D44 2.93776 0.00480 -0.01673 0.07898 0.06129 2.99905 D45 0.84319 0.00732 0.11300 -0.10770 0.00030 0.84349 D46 -0.05587 0.00207 0.01076 -0.05299 -0.03752 -0.09339 D47 1.77647 0.00749 0.16300 -0.07658 0.07108 1.84754 Item Value Threshold Converged? Maximum Force 0.072301 0.000450 NO RMS Force 0.009941 0.000300 NO Maximum Displacement 0.541680 0.001800 NO RMS Displacement 0.090611 0.001200 NO Predicted change in Energy=-9.760994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.688339 -0.775152 0.197537 2 6 0 -4.412545 -1.054526 -0.325378 3 6 0 -3.324071 -0.220907 -0.058938 4 6 0 -3.528896 0.933960 0.702972 5 6 0 -4.812366 1.251245 1.180633 6 6 0 -5.895770 0.407013 0.928758 7 1 0 -2.340081 -0.452010 -0.456884 8 1 0 -2.695657 1.599400 0.911164 9 1 0 -4.963339 2.163108 1.754037 10 1 0 -6.883760 0.655584 1.305730 11 6 0 -4.421643 -2.282010 -1.199545 12 1 0 -4.495237 -3.209405 -0.632488 13 1 0 -3.453209 -2.325529 -1.824369 14 6 0 -6.759251 -1.760603 -0.091387 15 1 0 -6.566452 -2.763017 0.284760 16 1 0 -7.729973 -1.360364 0.233477 17 8 0 -5.257391 -2.257512 -2.127245 18 16 0 -6.818009 -1.889436 -1.982951 19 8 0 -7.293529 -0.684267 -2.423999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406819 0.000000 3 C 2.441871 1.396670 0.000000 4 C 2.799951 2.406744 1.398634 0.000000 5 C 2.416628 2.782895 2.432857 1.405747 0.000000 6 C 1.405427 2.430825 2.825503 2.435312 1.396400 7 H 3.426882 2.162273 1.086280 2.163206 3.419756 8 H 3.886375 3.394122 2.156275 1.086481 2.162009 9 H 3.403188 3.870466 3.414324 2.161752 1.087694 10 H 2.168900 3.419340 3.911770 3.419930 2.158966 11 C 2.413913 1.506973 2.598806 3.841748 4.278060 12 H 2.835140 2.178224 3.260630 4.459231 4.825492 13 H 3.389333 2.186950 2.750065 4.125221 4.865250 14 C 1.483726 2.461773 3.764596 4.280990 3.805210 15 H 2.174925 2.816119 4.134428 4.803050 4.471432 16 H 2.124155 3.378044 4.560246 4.809719 4.028652 17 O 2.790649 2.325439 3.487604 4.602534 4.842673 18 S 2.696722 3.038236 4.323588 5.099413 4.888225 19 O 3.075281 3.583486 4.643794 5.154520 4.784951 6 7 8 9 10 6 C 0.000000 7 H 3.911630 0.000000 8 H 3.415087 2.491240 0.000000 9 H 2.152761 4.313757 2.484066 0.000000 10 H 1.086287 4.997858 4.311227 2.482262 0.000000 11 C 3.732769 2.869380 4.743360 5.364340 4.579069 12 H 4.180605 3.504106 5.361526 5.897331 4.939622 13 H 4.583950 2.572770 4.843770 5.935768 5.518445 14 C 2.546538 4.623317 5.367265 4.693229 2.793814 15 H 3.303579 4.873705 5.865673 5.384742 3.581884 16 H 2.640329 5.509322 5.879099 4.730879 2.435128 17 O 4.104434 3.815840 5.538067 5.890051 4.787120 18 S 3.821289 4.944381 6.127125 5.816183 4.158951 19 O 3.792836 5.334804 6.122000 5.567164 3.984218 11 12 13 14 15 11 C 0.000000 12 H 1.089510 0.000000 13 H 1.153327 1.813184 0.000000 14 C 2.638994 2.741820 3.775219 0.000000 15 H 2.652308 2.308796 3.785777 1.087884 0.000000 16 H 3.721294 3.825227 4.843240 1.099103 1.823141 17 O 1.248880 1.929061 1.830691 2.578221 2.790510 18 S 2.551550 2.993550 3.396645 1.896857 2.443142 19 O 3.507107 4.173281 4.219165 2.623934 3.491020 16 17 18 19 16 H 0.000000 17 O 3.534338 0.000000 18 S 2.454414 1.609916 0.000000 19 O 2.776648 2.590178 1.368603 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 -0.494467 -0.507199 0.555299 2 6 0 -0.706471 0.843625 0.224440 3 6 0 -1.937335 1.282072 -0.268942 4 6 0 -2.953623 0.344159 -0.477882 5 6 0 -2.731156 -1.016736 -0.204758 6 6 0 -1.505978 -1.450513 0.305840 7 1 0 -2.095251 2.329518 -0.509617 8 1 0 -3.914023 0.665873 -0.871043 9 1 0 -3.522072 -1.739720 -0.391374 10 1 0 -1.342914 -2.502948 0.519875 11 6 0 0.536663 1.671505 0.424936 12 1 0 0.755585 1.865695 1.474410 13 1 0 0.420155 2.688685 -0.106036 14 6 0 0.827220 -0.853912 1.133551 15 1 0 1.061749 -0.344927 2.065980 16 1 0 0.926595 -1.946189 1.204854 17 8 0 1.548770 1.248800 -0.172277 18 16 0 2.098413 -0.264134 -0.144844 19 8 0 1.942037 -1.082280 -1.230780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0192176 0.8087131 0.6720722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8775006590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 -0.023383 0.002619 0.003661 Ang= -2.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.281294328815E-01 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 0.9992 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 -0.000850955 0.003704033 0.008133268 2 6 -0.003075305 0.000634144 0.008819153 3 6 -0.004033133 -0.000449069 -0.002190240 4 6 -0.003895883 0.000164399 0.000460622 5 6 0.003895854 -0.001493308 -0.001676584 6 6 0.002176140 -0.003792594 0.000243726 7 1 0.000527977 -0.000402216 0.000103335 8 1 0.000414514 0.000263911 0.000579203 9 1 0.000221534 0.000668123 0.000171657 10 1 -0.000469912 0.000060051 -0.000121833 11 6 0.155800121 0.001621572 0.092877914 12 1 0.003247080 -0.011352439 0.014784655 13 1 0.005648586 -0.001951117 0.013426109 14 6 -0.008620188 0.015545156 -0.012484338 15 1 -0.002067356 -0.001625179 0.006178300 16 1 -0.003012220 -0.006714916 0.003634334 17 8 -0.103365874 -0.003719312 -0.139128079 18 16 -0.014143063 -0.070189459 0.037957265 19 8 -0.028397917 0.079028221 -0.031768469 ------------------------------------------------------------------- Cartesian Forces: Max 0.155800121 RMS 0.037226290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183957991 RMS 0.022099960 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59041. Iteration 1 RMS(Cart)= 0.05354806 RMS(Int)= 0.00217985 Iteration 2 RMS(Cart)= 0.00293381 RMS(Int)= 0.00031406 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00031392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65850 0.01756 -0.01927 0.00000 -0.01904 2.63946 R2 2.65587 -0.00226 -0.00578 0.00000 -0.00572 2.65016 R3 2.80384 0.01114 0.03768 0.00000 0.03778 2.84161 R4 2.63932 -0.00318 -0.00138 0.00000 -0.00132 2.63800 R5 2.84777 0.00657 -0.00484 0.00000 -0.00485 2.84292 R6 2.64304 -0.00163 -0.00235 0.00000 -0.00241 2.64062 R7 2.05277 0.00053 0.00688 0.00000 0.00688 2.05965 R8 2.65648 -0.00571 -0.00312 0.00000 -0.00324 2.65324 R9 2.05315 0.00059 0.00600 0.00000 0.00600 2.05915 R10 2.63881 -0.00023 0.00130 0.00000 0.00125 2.64006 R11 2.05544 0.00062 0.00607 0.00000 0.00607 2.06152 R12 2.05278 0.00040 0.00621 0.00000 0.00621 2.05900 R13 2.05887 0.01714 -0.01385 0.00000 -0.01385 2.04503 R14 2.17947 -0.00246 -0.04172 0.00000 -0.04172 2.13775 R15 2.36004 0.18396 0.20237 0.00000 0.20215 2.56219 R16 2.05580 0.00327 0.00242 0.00000 0.00242 2.05822 R17 2.07700 0.00129 -0.03105 0.00000 -0.03105 2.04596 R18 3.58454 0.01159 0.11218 0.00000 0.11233 3.69687 R19 3.04230 0.03882 0.15064 0.00000 0.15047 3.19277 R20 2.58628 0.08970 0.20171 0.00000 0.20171 2.78799 A1 2.08780 -0.00481 -0.00149 0.00000 -0.00163 2.08616 A2 2.03787 0.01495 0.02992 0.00000 0.03072 2.06859 A3 2.15730 -0.01016 -0.02843 0.00000 -0.02909 2.12821 A4 2.11451 -0.00278 0.00224 0.00000 0.00213 2.11664 A5 1.95185 0.01289 0.02189 0.00000 0.02255 1.97440 A6 2.21621 -0.01005 -0.02396 0.00000 -0.02451 2.19170 A7 2.07445 0.00307 0.00304 0.00000 0.00319 2.07764 A8 2.10491 -0.00166 -0.00100 0.00000 -0.00107 2.10384 A9 2.10353 -0.00133 -0.00198 0.00000 -0.00205 2.10148 A10 2.10038 0.00065 -0.00469 0.00000 -0.00473 2.09566 A11 2.09186 -0.00011 0.00198 0.00000 0.00199 2.09385 A12 2.09077 -0.00051 0.00275 0.00000 0.00276 2.09353 A13 2.10670 0.00097 -0.00315 0.00000 -0.00317 2.10354 A14 2.08872 -0.00084 0.00180 0.00000 0.00181 2.09053 A15 2.08776 -0.00013 0.00135 0.00000 0.00136 2.08912 A16 2.08045 0.00327 0.00432 0.00000 0.00449 2.08493 A17 2.10281 -0.00183 -0.00286 0.00000 -0.00295 2.09986 A18 2.09984 -0.00141 -0.00144 0.00000 -0.00152 2.09832 A19 1.97342 -0.00662 -0.03163 0.00000 -0.03119 1.94223 A20 1.91764 0.00350 -0.00291 0.00000 -0.00222 1.91542 A21 2.00310 -0.02077 -0.03224 0.00000 -0.03159 1.97151 A22 1.88238 -0.00318 0.00336 0.00000 0.00295 1.88533 A23 1.93704 0.00692 0.11402 0.00000 0.11344 2.05048 A24 1.73171 0.02488 -0.05667 0.00000 -0.05610 1.67562 A25 2.00066 -0.00794 -0.01179 0.00000 -0.01188 1.98878 A26 1.91564 0.00413 -0.00680 0.00000 -0.00691 1.90873 A27 1.83553 0.01125 -0.03382 0.00000 -0.03368 1.80185 A28 1.97128 -0.00343 -0.00052 0.00000 -0.00018 1.97111 A29 1.86262 0.00642 0.05375 0.00000 0.05379 1.91642 A30 1.86724 -0.00955 -0.00197 0.00000 -0.00165 1.86559 A31 2.19767 -0.02189 -0.07445 0.00000 -0.07530 2.12237 A32 1.64575 0.01567 0.02124 0.00000 0.02102 1.66676 A33 1.84660 -0.00225 -0.05911 0.00000 -0.05886 1.78774 A34 2.10512 -0.00990 -0.02653 0.00000 -0.02613 2.07899 D1 0.07291 -0.00667 -0.00501 0.00000 -0.00513 0.06778 D2 -3.03343 -0.00826 -0.00983 0.00000 -0.00980 -3.04323 D3 -3.09056 -0.00779 -0.00523 0.00000 -0.00551 -3.09608 D4 0.08628 -0.00938 -0.01005 0.00000 -0.01019 0.07609 D5 -0.05620 0.00452 0.00435 0.00000 0.00439 -0.05181 D6 3.09985 0.00153 0.00264 0.00000 0.00263 3.10248 D7 3.10885 0.00539 0.00380 0.00000 0.00399 3.11284 D8 -0.01828 0.00239 0.00209 0.00000 0.00222 -0.01606 D9 1.05146 0.00021 0.01177 0.00000 0.01189 1.06334 D10 -2.99169 -0.00742 -0.00390 0.00000 -0.00374 -2.99543 D11 -0.98858 -0.01072 -0.02560 0.00000 -0.02558 -1.01416 D12 -2.11298 -0.00086 0.01193 0.00000 0.01190 -2.10108 D13 0.12706 -0.00850 -0.00375 0.00000 -0.00373 0.12333 D14 2.13017 -0.01180 -0.02544 0.00000 -0.02557 2.10460 D15 -0.03979 0.00413 0.00219 0.00000 0.00228 -0.03750 D16 3.12789 0.00093 -0.00089 0.00000 -0.00085 3.12703 D17 3.06084 0.00650 0.00861 0.00000 0.00868 3.06952 D18 -0.05467 0.00330 0.00553 0.00000 0.00554 -0.04913 D19 -1.29642 -0.00132 -0.04121 0.00000 -0.04172 -1.33815 D20 2.88281 0.00471 -0.02333 0.00000 -0.02361 2.85921 D21 0.94974 -0.01659 0.06246 0.00000 0.06238 1.01211 D22 1.88294 -0.00324 -0.04691 0.00000 -0.04736 1.83558 D23 -0.22101 0.00278 -0.02902 0.00000 -0.02924 -0.25026 D24 -2.15409 -0.01851 0.05676 0.00000 0.05674 -2.09735 D25 -0.00901 0.00017 0.00092 0.00000 0.00089 -0.00812 D26 -3.13037 -0.00157 -0.00108 0.00000 -0.00111 -3.13149 D27 3.10652 0.00336 0.00401 0.00000 0.00404 3.11056 D28 -0.01484 0.00163 0.00201 0.00000 0.00203 -0.01280 D29 0.02467 -0.00196 -0.00156 0.00000 -0.00160 0.02307 D30 -3.11876 -0.00069 -0.00155 0.00000 -0.00155 -3.12030 D31 -3.13714 -0.00021 0.00043 0.00000 0.00040 -3.13674 D32 0.00262 0.00105 0.00043 0.00000 0.00045 0.00306 D33 0.00837 -0.00018 -0.00124 0.00000 -0.00121 0.00716 D34 3.13553 0.00280 0.00046 0.00000 0.00054 3.13607 D35 -3.13138 -0.00145 -0.00125 0.00000 -0.00127 -3.13265 D36 -0.00423 0.00154 0.00045 0.00000 0.00048 -0.00374 D37 -0.86294 0.01624 -0.03973 0.00000 -0.04060 -0.90355 D38 1.40125 -0.00506 -0.00564 0.00000 -0.00690 1.39435 D39 -2.90518 0.00584 0.00382 0.00000 0.00454 -2.90064 D40 0.96257 -0.00727 -0.01247 0.00000 -0.01177 0.95080 D41 -1.19299 -0.00209 0.02354 0.00000 0.02403 -1.16896 D42 -1.16953 -0.00723 -0.00656 0.00000 -0.00661 -1.17615 D43 2.95810 -0.00205 0.02944 0.00000 0.02919 2.98728 D44 2.99905 -0.00155 -0.03618 0.00000 -0.03586 2.96319 D45 0.84349 0.00363 -0.00018 0.00000 -0.00006 0.84343 D46 -0.09339 0.00173 0.02215 0.00000 0.02215 -0.07124 D47 1.84754 0.00636 -0.04196 0.00000 -0.04210 1.80544 Item Value Threshold Converged? Maximum Force 0.183958 0.000450 NO RMS Force 0.022100 0.000300 NO Maximum Displacement 0.322733 0.001800 NO RMS Displacement 0.053685 0.001200 NO Predicted change in Energy=-1.745619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.682595 -0.801490 0.194979 2 6 0 -4.412646 -1.076465 -0.317379 3 6 0 -3.329975 -0.233020 -0.062116 4 6 0 -3.537467 0.930203 0.683853 5 6 0 -4.821843 1.242746 1.157143 6 6 0 -5.896590 0.384388 0.912357 7 1 0 -2.341120 -0.466248 -0.456704 8 1 0 -2.704991 1.604182 0.884052 9 1 0 -4.982237 2.162142 1.721999 10 1 0 -6.890259 0.629181 1.286346 11 6 0 -4.375793 -2.313428 -1.172834 12 1 0 -4.391229 -3.210283 -0.567415 13 1 0 -3.427353 -2.323629 -1.789340 14 6 0 -6.791131 -1.782704 -0.068712 15 1 0 -6.607474 -2.776723 0.336843 16 1 0 -7.731305 -1.359375 0.261515 17 8 0 -5.228498 -2.254197 -2.225318 18 16 0 -6.860275 -1.866223 -2.022006 19 8 0 -7.326736 -0.513485 -2.381382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396744 0.000000 3 C 2.433943 1.395971 0.000000 4 C 2.799881 2.407305 1.397358 0.000000 5 C 2.417759 2.778560 2.426962 1.404033 0.000000 6 C 1.402402 2.418353 2.813947 2.432198 1.397061 7 H 3.420897 2.164023 1.089922 2.163837 3.417477 8 H 3.889501 3.397851 2.158970 1.089654 2.164781 9 H 3.406672 3.869377 3.413186 2.163974 1.090907 10 H 2.167107 3.408773 3.903506 3.419770 2.161366 11 C 2.421693 1.504406 2.579831 3.830302 4.274825 12 H 2.837455 2.148524 3.200888 4.408878 4.794684 13 H 3.367572 2.166307 2.713565 4.088548 4.831707 14 C 1.503717 2.493552 3.792251 4.302621 3.812370 15 H 2.185651 2.852395 4.167924 4.825625 4.474092 16 H 2.124352 3.380629 4.554680 4.796749 4.004766 17 O 2.859091 2.385980 3.516958 4.632846 4.882113 18 S 2.726831 3.085508 4.355632 5.116905 4.891613 19 O 3.069818 3.615104 4.629444 5.083154 4.677606 6 7 8 9 10 6 C 0.000000 7 H 3.903751 0.000000 8 H 3.416871 2.493333 0.000000 9 H 2.156843 4.316327 2.489844 0.000000 10 H 1.089574 4.993281 4.316126 2.486023 0.000000 11 C 3.733504 2.839861 4.729697 5.364565 4.585744 12 H 4.168632 3.427089 5.303700 5.869724 4.941970 13 H 4.552982 2.530946 4.805886 5.905024 5.492781 14 C 2.541454 4.656844 5.392153 4.694738 2.768249 15 H 3.290774 4.916278 5.892466 5.380748 3.547070 16 H 2.613519 5.510681 5.868054 4.700156 2.389977 17 O 4.153731 3.829062 5.560878 5.928407 4.838089 18 S 3.821573 4.983258 6.144532 5.811396 4.144048 19 O 3.701379 5.344435 6.042194 5.430782 3.866319 11 12 13 14 15 11 C 0.000000 12 H 1.082183 0.000000 13 H 1.131248 1.791177 0.000000 14 C 2.708249 2.836585 3.816826 0.000000 15 H 2.733892 2.432570 3.852157 1.089164 0.000000 16 H 3.771874 3.907568 4.864133 1.082674 1.810399 17 O 1.355853 2.088962 1.854459 2.704640 2.956227 18 S 2.663406 3.165204 3.471066 1.956300 2.541080 19 O 3.661755 4.379543 4.339622 2.691882 3.609478 16 17 18 19 16 H 0.000000 17 O 3.639930 0.000000 18 S 2.496008 1.689543 0.000000 19 O 2.804302 2.730758 1.475343 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 -0.485938 -0.474099 0.591928 2 6 0 -0.717355 0.855709 0.232829 3 6 0 -1.944704 1.260875 -0.294609 4 6 0 -2.941092 0.304273 -0.506112 5 6 0 -2.698517 -1.044060 -0.198764 6 6 0 -1.473700 -1.438574 0.345259 7 1 0 -2.116921 2.304328 -0.558191 8 1 0 -3.901452 0.602290 -0.925922 9 1 0 -3.472734 -1.789845 -0.384428 10 1 0 -1.292540 -2.485496 0.586723 11 6 0 0.482252 1.740237 0.437256 12 1 0 0.617189 1.983573 1.483057 13 1 0 0.345081 2.707938 -0.132359 14 6 0 0.837862 -0.831141 1.209374 15 1 0 1.040651 -0.317645 2.148244 16 1 0 0.916812 -1.907790 1.291710 17 8 0 1.571479 1.322193 -0.253512 18 16 0 2.130931 -0.268443 -0.146523 19 8 0 1.855543 -1.202393 -1.254917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9035148 0.8071594 0.6680151 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0436475052 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009030 0.001290 0.001168 Ang= -1.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.014363 -0.001340 -0.002482 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.582853461737E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9983 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 -0.016664155 -0.003859134 0.006645340 2 6 -0.001312532 -0.006214500 0.000248259 3 6 0.000586122 0.001044386 -0.002017235 4 6 -0.001741250 0.000799856 0.000585766 5 6 0.001558310 -0.000194073 -0.000240211 6 6 0.000676663 0.000749590 0.003263888 7 1 -0.000951096 0.000046371 0.000514184 8 1 -0.000753909 -0.000606635 0.000209566 9 1 0.000326459 -0.000692128 -0.000718439 10 1 0.000708444 0.000164342 -0.000525649 11 6 0.067125232 0.016664294 0.016720779 12 1 -0.008623616 -0.011446408 0.002438238 13 1 0.008484565 -0.003738124 0.007861838 14 6 0.011785414 0.017849167 -0.029965925 15 1 -0.001903053 -0.000180582 0.000264453 16 1 -0.009621331 -0.004133079 0.003340613 17 8 -0.050712095 -0.002748966 -0.038575335 18 16 -0.009410604 0.014145682 0.028160720 19 8 0.010442430 -0.017650057 0.001789153 ------------------------------------------------------------------- Cartesian Forces: Max 0.067125232 RMS 0.015032056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056056420 RMS 0.007902378 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00596 0.00792 0.01148 0.01224 Eigenvalues --- 0.01391 0.01567 0.01723 0.01786 0.01996 Eigenvalues --- 0.02446 0.02730 0.02815 0.02963 0.02994 Eigenvalues --- 0.04399 0.04878 0.05106 0.06578 0.07397 Eigenvalues --- 0.07778 0.08846 0.09346 0.10867 0.10982 Eigenvalues --- 0.11069 0.12203 0.13219 0.14917 0.15612 Eigenvalues --- 0.15667 0.16717 0.23324 0.25059 0.25309 Eigenvalues --- 0.25634 0.25880 0.26024 0.26810 0.27263 Eigenvalues --- 0.27501 0.30479 0.31251 0.34013 0.40459 Eigenvalues --- 0.49193 0.52825 0.54099 0.54725 0.70034 Eigenvalues --- 1.59856 RFO step: Lambda=-3.77900421D-02 EMin= 1.22520009D-03 Quartic linear search produced a step of -0.00290. Iteration 1 RMS(Cart)= 0.06131278 RMS(Int)= 0.00898819 Iteration 2 RMS(Cart)= 0.01073107 RMS(Int)= 0.00327636 Iteration 3 RMS(Cart)= 0.00007191 RMS(Int)= 0.00327588 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00327588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63946 0.01528 -0.00004 0.02402 0.02581 2.66528 R2 2.65016 0.00142 -0.00001 -0.00304 -0.00306 2.64709 R3 2.84161 -0.00734 0.00008 -0.01702 -0.01574 2.82587 R4 2.63800 -0.00011 0.00000 -0.00067 -0.00072 2.63728 R5 2.84292 0.00344 -0.00001 -0.01327 -0.01269 2.83023 R6 2.64062 0.00000 0.00000 -0.00011 -0.00012 2.64050 R7 2.05965 -0.00106 0.00001 -0.00041 -0.00039 2.05926 R8 2.65324 -0.00240 -0.00001 -0.00635 -0.00630 2.64694 R9 2.05915 -0.00091 0.00001 -0.00118 -0.00117 2.05798 R10 2.64006 -0.00070 0.00000 0.00100 0.00104 2.64110 R11 2.06152 -0.00100 0.00001 -0.00110 -0.00109 2.06043 R12 2.05900 -0.00079 0.00001 -0.00077 -0.00075 2.05824 R13 2.04503 0.01097 -0.00003 0.04045 0.04042 2.08545 R14 2.13775 0.00286 -0.00008 -0.01263 -0.01271 2.12503 R15 2.56219 0.05606 0.00041 0.21882 0.22000 2.78219 R16 2.05822 -0.00006 0.00000 0.00838 0.00838 2.06661 R17 2.04596 0.00776 -0.00006 0.02140 0.02133 2.06729 R18 3.69687 -0.02186 0.00022 -0.25919 -0.26124 3.43563 R19 3.19277 0.00178 0.00030 -0.00773 -0.00878 3.18400 R20 2.78799 -0.01992 0.00041 -0.07869 -0.07828 2.70971 A1 2.08616 -0.00177 0.00000 -0.00525 -0.00563 2.08054 A2 2.06859 0.00230 0.00006 0.01197 0.01281 2.08140 A3 2.12821 -0.00054 -0.00006 -0.00670 -0.00713 2.12108 A4 2.11664 -0.00324 0.00000 -0.00796 -0.00811 2.10853 A5 1.97440 0.00758 0.00004 0.03637 0.03697 2.01137 A6 2.19170 -0.00435 -0.00005 -0.02808 -0.02859 2.16311 A7 2.07764 0.00132 0.00001 0.00802 0.00804 2.08568 A8 2.10384 -0.00076 0.00000 -0.00253 -0.00256 2.10129 A9 2.10148 -0.00054 0.00000 -0.00530 -0.00535 2.09613 A10 2.09566 0.00181 -0.00001 -0.00064 -0.00052 2.09514 A11 2.09385 -0.00070 0.00000 -0.00010 -0.00016 2.09369 A12 2.09353 -0.00111 0.00001 0.00082 0.00076 2.09429 A13 2.10354 0.00132 -0.00001 -0.00067 -0.00051 2.10302 A14 2.09053 -0.00089 0.00000 0.00033 0.00025 2.09078 A15 2.08912 -0.00043 0.00000 0.00034 0.00026 2.08938 A16 2.08493 0.00065 0.00001 0.00730 0.00738 2.09232 A17 2.09986 -0.00014 -0.00001 -0.00247 -0.00253 2.09732 A18 2.09832 -0.00050 0.00000 -0.00472 -0.00478 2.09354 A19 1.94223 0.00307 -0.00006 0.00168 -0.01371 1.92852 A20 1.91542 0.00346 -0.00001 0.03283 0.03089 1.94631 A21 1.97151 -0.00898 -0.00007 -0.02524 -0.03694 1.93457 A22 1.88533 -0.00243 0.00001 0.04676 0.05342 1.93875 A23 2.05048 -0.00952 0.00023 -0.20178 -0.20557 1.84491 A24 1.67562 0.01751 -0.00012 0.19286 0.19175 1.86736 A25 1.98878 -0.00221 -0.00002 0.00676 0.00550 1.99428 A26 1.90873 0.00349 -0.00001 0.01277 0.01205 1.92078 A27 1.80185 0.00673 -0.00007 0.06641 0.06818 1.87003 A28 1.97111 -0.00249 0.00000 -0.05125 -0.05126 1.91985 A29 1.91642 -0.00262 0.00011 -0.03091 -0.03283 1.88359 A30 1.86559 -0.00221 0.00000 0.00625 0.00466 1.87025 A31 2.12237 -0.00613 -0.00015 0.04831 0.04812 2.17049 A32 1.66676 0.01358 0.00004 0.01570 0.00894 1.67571 A33 1.78774 -0.00098 -0.00012 0.15246 0.15288 1.94062 A34 2.07899 -0.00724 -0.00005 -0.00997 -0.01556 2.06343 D1 0.06778 -0.00209 -0.00001 -0.01563 -0.01430 0.05349 D2 -3.04323 -0.00181 -0.00002 -0.02611 -0.02509 -3.06832 D3 -3.09608 -0.00294 -0.00001 -0.01484 -0.01207 -3.10815 D4 0.07609 -0.00267 -0.00002 -0.02531 -0.02286 0.05323 D5 -0.05181 0.00116 0.00001 0.01148 0.01086 -0.04095 D6 3.10248 0.00013 0.00001 0.00132 0.00137 3.10385 D7 3.11284 0.00201 0.00001 0.01040 0.00832 3.12116 D8 -0.01606 0.00098 0.00000 0.00024 -0.00117 -0.01723 D9 1.06334 0.00091 0.00002 -0.00083 -0.00079 1.06255 D10 -2.99543 -0.00127 -0.00001 -0.05391 -0.05532 -3.05075 D11 -1.01416 0.00092 -0.00005 -0.00934 -0.00880 -1.02296 D12 -2.10108 0.00002 0.00002 0.00001 0.00151 -2.09957 D13 0.12333 -0.00216 -0.00001 -0.05307 -0.05301 0.07032 D14 2.10460 0.00002 -0.00005 -0.00849 -0.00649 2.09811 D15 -0.03750 0.00156 0.00000 0.00940 0.00835 -0.02915 D16 3.12703 0.00050 0.00000 0.00009 -0.00029 3.12674 D17 3.06952 0.00147 0.00002 0.02248 0.02136 3.09087 D18 -0.04913 0.00041 0.00001 0.01317 0.01271 -0.03643 D19 -1.33815 0.00479 -0.00008 0.14366 0.14405 -1.19410 D20 2.85921 0.00362 -0.00005 0.06298 0.06453 2.92373 D21 1.01211 -0.01472 0.00013 -0.17240 -0.16693 0.84519 D22 1.83558 0.00504 -0.00009 0.13216 0.13240 1.96798 D23 -0.25026 0.00387 -0.00006 0.05148 0.05288 -0.19738 D24 -2.09735 -0.01446 0.00011 -0.18390 -0.17858 -2.27592 D25 -0.00812 -0.00021 0.00000 0.00032 0.00047 -0.00765 D26 -3.13149 -0.00062 0.00000 -0.00509 -0.00474 -3.13623 D27 3.11056 0.00085 0.00001 0.00965 0.00913 3.11969 D28 -0.01280 0.00044 0.00000 0.00424 0.00391 -0.00889 D29 0.02307 -0.00049 0.00000 -0.00368 -0.00323 0.01984 D30 -3.12030 0.00008 0.00000 -0.00100 -0.00102 -3.12132 D31 -3.13674 -0.00007 0.00000 0.00172 0.00197 -3.13477 D32 0.00306 0.00050 0.00000 0.00440 0.00418 0.00725 D33 0.00716 0.00016 0.00000 -0.00204 -0.00228 0.00488 D34 3.13607 0.00119 0.00000 0.00813 0.00721 -3.13991 D35 -3.13265 -0.00041 0.00000 -0.00471 -0.00449 -3.13714 D36 -0.00374 0.00062 0.00000 0.00546 0.00500 0.00125 D37 -0.90355 0.01198 -0.00008 0.18825 0.18271 -0.72084 D38 1.39435 -0.00278 -0.00001 -0.04408 -0.02512 1.36923 D39 -2.90064 0.00186 0.00001 0.06002 0.05431 -2.84633 D40 0.95080 -0.00342 -0.00003 0.01968 0.01866 0.96946 D41 -1.16896 0.00014 0.00005 -0.01256 -0.01578 -1.18473 D42 -1.17615 -0.00335 -0.00001 -0.01065 -0.00965 -1.18580 D43 2.98728 0.00021 0.00006 -0.04289 -0.04409 2.94319 D44 2.96319 0.00261 -0.00007 0.06619 0.06726 3.03044 D45 0.84343 0.00617 0.00000 0.03395 0.03282 0.87625 D46 -0.07124 0.00157 0.00004 -0.09666 -0.09485 -0.16609 D47 1.80544 0.00676 -0.00008 0.08977 0.08744 1.89288 Item Value Threshold Converged? Maximum Force 0.056056 0.000450 NO RMS Force 0.007902 0.000300 NO Maximum Displacement 0.231740 0.001800 NO RMS Displacement 0.063108 0.001200 NO Predicted change in Energy=-2.692210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.673127 -0.790118 0.171064 2 6 0 -4.386064 -1.064040 -0.336551 3 6 0 -3.312479 -0.217135 -0.057563 4 6 0 -3.524493 0.934183 0.705289 5 6 0 -4.808432 1.236638 1.176433 6 6 0 -5.881400 0.381677 0.909785 7 1 0 -2.318004 -0.442663 -0.441795 8 1 0 -2.693054 1.602915 0.923252 9 1 0 -4.972855 2.145897 1.755255 10 1 0 -6.876415 0.626299 1.279119 11 6 0 -4.284863 -2.287593 -1.194313 12 1 0 -4.436009 -3.197658 -0.588668 13 1 0 -3.304722 -2.325837 -1.744228 14 6 0 -6.789188 -1.743839 -0.113558 15 1 0 -6.627699 -2.753345 0.274747 16 1 0 -7.732321 -1.342379 0.268657 17 8 0 -5.349571 -2.304108 -2.211026 18 16 0 -6.948380 -1.858488 -1.921000 19 8 0 -7.420441 -0.624834 -2.479013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410404 0.000000 3 C 2.439926 1.395588 0.000000 4 C 2.806286 2.412598 1.397293 0.000000 5 C 2.422025 2.785792 2.423650 1.400698 0.000000 6 C 1.400782 2.424765 2.809572 2.429422 1.397612 7 H 3.428291 2.161957 1.089715 2.160353 3.411883 8 H 3.895283 3.400887 2.158302 1.089037 2.161732 9 H 3.408845 3.876038 3.409850 2.160655 1.090331 10 H 2.163775 3.416062 3.898684 3.414594 2.158613 11 C 2.456413 1.497691 2.554316 3.816607 4.279575 12 H 2.811388 2.149042 3.229227 4.424624 4.787198 13 H 3.411175 2.177839 2.700282 4.083646 4.845888 14 C 1.495388 2.507361 3.797560 4.301226 3.804039 15 H 2.185457 2.872693 4.187300 4.838711 4.476912 16 H 2.134196 3.411918 4.572482 4.804081 4.003063 17 O 2.840987 2.445357 3.625272 4.724651 4.929968 18 S 2.672904 3.115620 4.402977 5.139981 4.873733 19 O 3.178574 3.740386 4.785915 5.267705 4.863122 6 7 8 9 10 6 C 0.000000 7 H 3.899243 0.000000 8 H 3.414257 2.487651 0.000000 9 H 2.157021 4.309978 2.486876 0.000000 10 H 1.089175 4.988320 4.310560 2.481818 0.000000 11 C 3.755152 2.799747 4.706802 5.369275 4.617875 12 H 4.140792 3.478148 5.326283 5.859672 4.905798 13 H 4.584069 2.493248 4.787972 5.918230 5.532876 14 C 2.527673 4.668221 5.390181 4.682047 2.750401 15 H 3.284601 4.942283 5.905844 5.378939 3.534489 16 H 2.609468 5.534353 5.873454 4.689637 2.372615 17 O 4.151596 3.973103 5.669709 5.972925 4.806209 18 S 3.764323 5.062903 6.178906 5.783826 4.052172 19 O 3.855602 5.497118 6.235901 5.621089 3.998106 11 12 13 14 15 11 C 0.000000 12 H 1.103571 0.000000 13 H 1.124520 1.837172 0.000000 14 C 2.781248 2.806558 3.890926 0.000000 15 H 2.804272 2.397166 3.911675 1.093601 0.000000 16 H 3.862470 3.878497 4.962109 1.093964 1.791940 17 O 1.472270 2.065205 2.097565 2.604951 2.830988 18 S 2.794016 3.143325 3.677758 1.818057 2.392678 19 O 3.774529 4.370316 4.513586 2.691845 3.569621 16 17 18 19 16 H 0.000000 17 O 3.570889 0.000000 18 S 2.382337 1.684899 0.000000 19 O 2.856892 2.679605 1.433919 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 -0.475499 -0.463898 0.556565 2 6 0 -0.767265 0.868495 0.197622 3 6 0 -2.021092 1.214282 -0.308358 4 6 0 -2.986248 0.220966 -0.493359 5 6 0 -2.689782 -1.111789 -0.180586 6 6 0 -1.439389 -1.456917 0.339723 7 1 0 -2.243804 2.248264 -0.570577 8 1 0 -3.965421 0.481671 -0.892426 9 1 0 -3.439472 -1.886360 -0.344373 10 1 0 -1.217753 -2.496263 0.578344 11 6 0 0.359020 1.839375 0.376367 12 1 0 0.576249 1.986090 1.448354 13 1 0 0.142831 2.819675 -0.130407 14 6 0 0.864593 -0.788041 1.135589 15 1 0 1.085738 -0.271294 2.073688 16 1 0 0.962871 -1.869044 1.271723 17 8 0 1.601557 1.314708 -0.213891 18 16 0 2.112551 -0.285846 -0.087411 19 8 0 2.052432 -1.111464 -1.258250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9290021 0.7913864 0.6522482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0245370807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.002697 0.004498 -0.013155 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.690585717065E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786009 -0.002070918 0.004848302 2 6 -0.007582298 -0.004962819 -0.001887124 3 6 0.000607176 0.000869976 -0.001482618 4 6 -0.000898939 0.000797139 0.000824216 5 6 0.000769064 0.000183220 -0.000107790 6 6 0.000013551 0.000945092 0.002219227 7 1 -0.000521153 0.000022216 0.000011352 8 1 -0.000299101 -0.000252461 0.000113915 9 1 0.000081425 -0.000386232 -0.000328724 10 1 0.000374793 0.000140412 0.000033890 11 6 -0.005314061 0.006033017 -0.010707989 12 1 0.002270300 -0.003104341 -0.002017533 13 1 -0.013648454 -0.002022127 -0.001364642 14 6 0.003205171 0.019342299 0.000753389 15 1 0.000810384 -0.001918424 0.004646938 16 1 -0.006649546 -0.002411459 0.007077504 17 8 0.019748580 -0.001324876 0.006304699 18 16 0.008823438 -0.026565923 -0.006883384 19 8 -0.000004323 0.016686208 -0.002053628 ------------------------------------------------------------------- Cartesian Forces: Max 0.026565923 RMS 0.006722549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021820332 RMS 0.004423383 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.08D-02 DEPred=-2.69D-02 R= 4.00D-01 Trust test= 4.00D-01 RLast= 6.51D-01 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00596 0.00916 0.01147 0.01224 Eigenvalues --- 0.01424 0.01590 0.01743 0.01947 0.02012 Eigenvalues --- 0.02438 0.02729 0.02815 0.02990 0.03136 Eigenvalues --- 0.04261 0.04705 0.06010 0.06976 0.07246 Eigenvalues --- 0.07707 0.09240 0.09390 0.10868 0.10996 Eigenvalues --- 0.11073 0.11971 0.13544 0.14886 0.15438 Eigenvalues --- 0.15640 0.16331 0.23655 0.24911 0.25053 Eigenvalues --- 0.25464 0.25810 0.25953 0.26635 0.27335 Eigenvalues --- 0.27501 0.30461 0.31499 0.34763 0.40390 Eigenvalues --- 0.48565 0.52837 0.54110 0.54705 0.69922 Eigenvalues --- 1.58790 RFO step: Lambda=-1.30514221D-02 EMin= 1.26501963D-03 Quartic linear search produced a step of -0.29716. Iteration 1 RMS(Cart)= 0.07815159 RMS(Int)= 0.01026524 Iteration 2 RMS(Cart)= 0.01893742 RMS(Int)= 0.00294263 Iteration 3 RMS(Cart)= 0.00039742 RMS(Int)= 0.00291000 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00291000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66528 0.00085 -0.00767 0.02175 0.01483 2.68011 R2 2.64709 0.00165 0.00091 0.00586 0.00652 2.65361 R3 2.82587 -0.00658 0.00468 -0.07130 -0.06791 2.75796 R4 2.63728 0.00108 0.00021 0.01207 0.01236 2.64964 R5 2.83023 0.00303 0.00377 -0.01555 -0.00972 2.82050 R6 2.64050 0.00098 0.00004 -0.00006 0.00028 2.64078 R7 2.05926 -0.00048 0.00012 -0.00301 -0.00289 2.05637 R8 2.64694 -0.00132 0.00187 -0.00687 -0.00479 2.64214 R9 2.05798 -0.00036 0.00035 -0.00309 -0.00275 2.05523 R10 2.64110 -0.00073 -0.00031 -0.00400 -0.00438 2.63672 R11 2.06043 -0.00051 0.00032 -0.00482 -0.00449 2.05593 R12 2.05824 -0.00030 0.00022 -0.00445 -0.00423 2.05401 R13 2.08545 0.00114 -0.01201 0.03395 0.02194 2.10739 R14 2.12503 -0.01116 0.00378 -0.02809 -0.02431 2.10072 R15 2.78219 -0.02182 -0.06537 0.07689 0.00831 2.79049 R16 2.06661 0.00354 -0.00249 0.02346 0.02097 2.08758 R17 2.06729 0.00732 -0.00634 0.05396 0.04762 2.11491 R18 3.43563 0.01191 0.07763 0.09515 0.17535 3.61098 R19 3.18400 -0.00081 0.00261 -0.09462 -0.09373 3.09027 R20 2.70971 0.01516 0.02326 0.03849 0.06175 2.77146 A1 2.08054 0.00209 0.00167 0.01243 0.01519 2.09572 A2 2.08140 -0.00475 -0.00381 -0.01700 -0.02379 2.05760 A3 2.12108 0.00265 0.00212 0.00426 0.00811 2.12919 A4 2.10853 -0.00326 0.00241 -0.03438 -0.03271 2.07582 A5 2.01137 0.00780 -0.01099 0.11906 0.10825 2.11962 A6 2.16311 -0.00457 0.00850 -0.08482 -0.07575 2.08735 A7 2.08568 0.00130 -0.00239 0.02118 0.01888 2.10456 A8 2.10129 -0.00081 0.00076 -0.01014 -0.00943 2.09185 A9 2.09613 -0.00049 0.00159 -0.01098 -0.00941 2.08672 A10 2.09514 0.00066 0.00016 0.00231 0.00275 2.09789 A11 2.09369 -0.00024 0.00005 -0.00089 -0.00098 2.09271 A12 2.09429 -0.00043 -0.00022 -0.00143 -0.00179 2.09250 A13 2.10302 -0.00030 0.00015 -0.00688 -0.00685 2.09617 A14 2.09078 0.00013 -0.00008 0.00257 0.00254 2.09332 A15 2.08938 0.00017 -0.00008 0.00430 0.00428 2.09366 A16 2.09232 -0.00054 -0.00219 0.00558 0.00285 2.09516 A17 2.09732 0.00055 0.00075 -0.00478 -0.00375 2.09357 A18 2.09354 0.00000 0.00142 -0.00078 0.00091 2.09445 A19 1.92852 0.00241 0.00407 0.07188 0.07911 2.00763 A20 1.94631 0.00555 -0.00918 0.03241 0.02339 1.96970 A21 1.93457 0.00205 0.01098 0.02454 0.03985 1.97442 A22 1.93875 -0.00195 -0.01588 -0.03359 -0.05383 1.88492 A23 1.84491 0.00070 0.06109 -0.11861 -0.06054 1.78437 A24 1.86736 -0.00939 -0.05698 0.01365 -0.04226 1.82510 A25 1.99428 -0.00104 -0.00164 0.02005 0.01287 2.00715 A26 1.92078 0.00164 -0.00358 0.08009 0.07555 1.99633 A27 1.87003 -0.00346 -0.02026 0.03006 0.00128 1.87132 A28 1.91985 -0.00321 0.01523 -0.04215 -0.02561 1.89424 A29 1.88359 -0.00123 0.00976 -0.17681 -0.16098 1.72260 A30 1.87025 0.00790 -0.00138 0.09057 0.08385 1.95410 A31 2.17049 -0.00435 -0.01430 -0.07361 -0.09592 2.07457 A32 1.67571 0.00753 -0.00266 0.14694 0.14643 1.82213 A33 1.94062 -0.00968 -0.04543 -0.24978 -0.29413 1.64649 A34 2.06343 -0.00311 0.00462 -0.06508 -0.05622 2.00721 D1 0.05349 0.00097 0.00425 -0.00865 -0.00712 0.04636 D2 -3.06832 0.00257 0.00745 0.00015 0.00355 -3.06477 D3 -3.10815 0.00012 0.00359 -0.02582 -0.02559 -3.13374 D4 0.05323 0.00172 0.00679 -0.01702 -0.01491 0.03832 D5 -0.04095 -0.00112 -0.00323 -0.00374 -0.00487 -0.04582 D6 3.10385 -0.00061 -0.00041 -0.00953 -0.00938 3.09446 D7 3.12116 -0.00016 -0.00247 0.01408 0.01475 3.13590 D8 -0.01723 0.00035 0.00035 0.00829 0.01023 -0.00700 D9 1.06255 0.00401 0.00024 -0.00539 -0.00867 1.05388 D10 -3.05075 0.00027 0.01644 0.01732 0.03123 -3.01951 D11 -1.02296 0.00857 0.00262 0.18344 0.18115 -0.84181 D12 -2.09957 0.00313 -0.00045 -0.02288 -0.02744 -2.12701 D13 0.07032 -0.00061 0.01575 -0.00018 0.01247 0.08279 D14 2.09811 0.00769 0.00193 0.16595 0.16238 2.26049 D15 -0.02915 -0.00017 -0.00248 0.01446 0.01353 -0.01562 D16 3.12674 0.00024 0.00009 0.01014 0.01022 3.13696 D17 3.09087 -0.00177 -0.00635 0.00731 0.00521 3.09608 D18 -0.03643 -0.00136 -0.00378 0.00299 0.00190 -0.03453 D19 -1.19410 -0.00052 -0.04280 0.04503 0.00129 -1.19281 D20 2.92373 -0.00374 -0.01917 0.01280 -0.00685 2.91688 D21 0.84519 0.00309 0.04960 -0.04189 0.00380 0.84898 D22 1.96798 0.00111 -0.03934 0.05339 0.01147 1.97945 D23 -0.19738 -0.00211 -0.01571 0.02116 0.00333 -0.19405 D24 -2.27592 0.00472 0.05307 -0.03353 0.01397 -2.26195 D25 -0.00765 -0.00049 -0.00014 -0.00838 -0.00827 -0.01593 D26 -3.13623 -0.00001 0.00141 -0.00744 -0.00670 3.14026 D27 3.11969 -0.00089 -0.00271 -0.00406 -0.00497 3.11471 D28 -0.00889 -0.00042 -0.00116 -0.00313 -0.00340 -0.01229 D29 0.01984 0.00042 0.00096 -0.00277 -0.00292 0.01692 D30 -3.12132 0.00041 0.00030 0.00569 0.00551 -3.11581 D31 -3.13477 -0.00005 -0.00059 -0.00370 -0.00449 -3.13926 D32 0.00725 -0.00007 -0.00124 0.00476 0.00394 0.01119 D33 0.00488 0.00035 0.00068 0.00864 0.00915 0.01403 D34 -3.13991 -0.00016 -0.00214 0.01440 0.01366 -3.12625 D35 -3.13714 0.00037 0.00134 0.00019 0.00071 -3.13643 D36 0.00125 -0.00015 -0.00149 0.00595 0.00522 0.00648 D37 -0.72084 0.00060 -0.05429 0.06517 0.01321 -0.70762 D38 1.36923 0.00502 0.00747 0.09358 0.09239 1.46162 D39 -2.84633 -0.00144 -0.01614 0.00217 -0.01134 -2.85767 D40 0.96946 -0.00275 -0.00555 -0.12423 -0.13506 0.83440 D41 -1.18473 0.00046 0.00469 -0.03318 -0.02642 -1.21116 D42 -1.18580 0.00126 0.00287 -0.06289 -0.06846 -1.25426 D43 2.94319 0.00447 0.01310 0.02816 0.04017 2.98336 D44 3.03044 0.00145 -0.01999 0.03123 0.00700 3.03745 D45 0.87625 0.00466 -0.00975 0.12228 0.11564 0.99189 D46 -0.16609 0.00379 0.02819 0.06812 0.09344 -0.07266 D47 1.89288 -0.00412 -0.02599 -0.16160 -0.18735 1.70553 Item Value Threshold Converged? Maximum Force 0.021820 0.000450 NO RMS Force 0.004423 0.000300 NO Maximum Displacement 0.335559 0.001800 NO RMS Displacement 0.085628 0.001200 NO Predicted change in Energy=-1.116253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.726787 -0.761773 0.204515 2 6 0 -4.457657 -1.079577 -0.342983 3 6 0 -3.373573 -0.229969 -0.080506 4 6 0 -3.543781 0.921817 0.692322 5 6 0 -4.805573 1.249669 1.197543 6 6 0 -5.896997 0.416729 0.948846 7 1 0 -2.392195 -0.461863 -0.489493 8 1 0 -2.694974 1.572396 0.890087 9 1 0 -4.938099 2.159936 1.778483 10 1 0 -6.880043 0.680481 1.330273 11 6 0 -4.264181 -2.272302 -1.219149 12 1 0 -4.369826 -3.256772 -0.706031 13 1 0 -3.287263 -2.264508 -1.749574 14 6 0 -6.836943 -1.667044 -0.074825 15 1 0 -6.696771 -2.702383 0.284040 16 1 0 -7.833007 -1.299623 0.279266 17 8 0 -5.270464 -2.370710 -2.295371 18 16 0 -6.828512 -2.009199 -1.954773 19 8 0 -7.242870 -0.649732 -2.316787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418254 0.000000 3 C 2.429335 1.402129 0.000000 4 C 2.799633 2.431584 1.397442 0.000000 5 C 2.425003 2.814187 2.423502 1.398161 0.000000 6 C 1.404231 2.445292 2.800973 2.420443 1.395294 7 H 3.419224 2.160825 1.088185 2.153464 3.405852 8 H 3.887190 3.414743 2.156633 1.087583 2.157153 9 H 3.411127 3.902036 3.408112 2.157964 1.087953 10 H 2.162736 3.430094 3.887744 3.405271 2.155231 11 C 2.539239 1.492547 2.502162 3.791451 4.305553 12 H 2.982525 2.209004 3.247359 4.483118 4.911362 13 H 3.468134 2.179996 2.632981 4.022602 4.831170 14 C 1.459450 2.465366 3.749687 4.258595 3.775261 15 H 2.170981 2.835540 4.158049 4.821085 4.475470 16 H 2.175094 3.439274 4.600017 4.847977 4.062940 17 O 3.007713 2.477801 3.617540 4.769536 5.052100 18 S 2.726242 3.013805 4.314527 5.136869 4.964836 19 O 2.944151 3.440652 4.488721 5.020734 4.679600 6 7 8 9 10 6 C 0.000000 7 H 3.889007 0.000000 8 H 3.404698 2.476515 0.000000 9 H 2.155587 4.301067 2.483155 0.000000 10 H 1.086937 4.975669 4.301637 2.482101 0.000000 11 C 3.820626 2.704518 4.657574 5.393024 4.696938 12 H 4.308767 3.430660 5.354772 5.986357 5.094084 13 H 4.613156 2.374548 4.694726 5.894756 5.573732 14 C 2.504697 4.623872 5.346114 4.656837 2.736244 15 H 3.287927 4.914026 5.886884 5.382233 3.545696 16 H 2.672515 5.558351 5.917853 4.753598 2.435892 17 O 4.322880 3.897348 5.685805 6.101926 5.004578 18 S 3.896646 4.921605 6.164997 5.906991 4.246006 19 O 3.689589 5.186843 5.992099 5.475165 3.898994 11 12 13 14 15 11 C 0.000000 12 H 1.115182 0.000000 13 H 1.111656 1.801530 0.000000 14 C 2.880091 3.002053 3.970135 0.000000 15 H 2.891720 2.588872 3.994003 1.104699 0.000000 16 H 3.990974 4.098154 5.070600 1.119161 1.805212 17 O 1.476666 2.030334 2.059675 2.807102 2.966095 18 S 2.680701 3.026703 3.556365 1.910849 2.347369 19 O 3.565128 4.200663 4.309996 2.495214 3.357961 16 17 18 19 16 H 0.000000 17 O 3.787163 0.000000 18 S 2.550184 1.635301 0.000000 19 O 2.740458 2.617749 1.466594 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 -0.508739 -0.559549 0.528406 2 6 0 -0.645231 0.825191 0.253983 3 6 0 -1.873773 1.304503 -0.222366 4 6 0 -2.941446 0.429930 -0.441552 5 6 0 -2.788671 -0.939606 -0.205153 6 6 0 -1.574636 -1.436532 0.270274 7 1 0 -1.996355 2.364911 -0.433688 8 1 0 -3.889940 0.813846 -0.810068 9 1 0 -3.615122 -1.619765 -0.400098 10 1 0 -1.453024 -2.503238 0.439923 11 6 0 0.498154 1.769220 0.424796 12 1 0 0.818614 1.936127 1.479821 13 1 0 0.311129 2.762244 -0.038566 14 6 0 0.776658 -1.032158 1.032775 15 1 0 1.094066 -0.586489 1.992458 16 1 0 0.860662 -2.145313 1.112469 17 8 0 1.743721 1.292237 -0.208917 18 16 0 2.132434 -0.291888 -0.092043 19 8 0 1.768422 -1.107002 -1.255651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509394 0.8067146 0.6567165 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7407603891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999105 -0.030009 -0.005630 0.029269 Ang= -4.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.637679480910E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010224551 0.000500056 -0.002324735 2 6 -0.001115830 0.003929235 0.003149431 3 6 -0.000418458 0.001471983 0.000117401 4 6 0.001595776 -0.001371343 -0.000921786 5 6 -0.000957759 -0.000489156 -0.000527253 6 6 0.001640241 -0.001190764 0.000798139 7 1 0.000749866 0.000084229 -0.000237161 8 1 0.000443165 0.000103629 0.000044576 9 1 -0.000149112 0.000572604 0.000464089 10 1 -0.000823509 -0.000056459 0.000111907 11 6 -0.008297709 -0.007897589 -0.010285807 12 1 0.002395929 0.005491251 0.002975348 13 1 -0.004774123 0.000779769 -0.002025232 14 6 -0.007253879 -0.029502832 -0.009861472 15 1 -0.000286716 0.003404443 0.012258279 16 1 0.008954146 -0.002959266 -0.007617756 17 8 0.021867031 0.000054597 0.017198579 18 16 -0.022815648 0.031095031 0.014113023 19 8 -0.000977964 -0.004019418 -0.017429570 ------------------------------------------------------------------- Cartesian Forces: Max 0.031095031 RMS 0.008956677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031247923 RMS 0.005721157 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 5.29D-03 DEPred=-1.12D-02 R=-4.74D-01 Trust test=-4.74D-01 RLast= 6.36D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61200. Iteration 1 RMS(Cart)= 0.05413592 RMS(Int)= 0.00255168 Iteration 2 RMS(Cart)= 0.00297675 RMS(Int)= 0.00060264 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00060262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68011 -0.00612 -0.00908 0.00000 -0.00943 2.67068 R2 2.65361 -0.00011 -0.00399 0.00000 -0.00394 2.64968 R3 2.75796 0.01221 0.04156 0.00000 0.04179 2.79975 R4 2.64964 0.00034 -0.00756 0.00000 -0.00758 2.64206 R5 2.82050 -0.00555 0.00595 0.00000 0.00538 2.82589 R6 2.64078 -0.00214 -0.00017 0.00000 -0.00024 2.64055 R7 2.05637 0.00075 0.00177 0.00000 0.00177 2.05814 R8 2.64214 0.00112 0.00293 0.00000 0.00289 2.64503 R9 2.05523 0.00042 0.00168 0.00000 0.00168 2.05692 R10 2.63672 0.00066 0.00268 0.00000 0.00270 2.63942 R11 2.05593 0.00075 0.00275 0.00000 0.00275 2.05868 R12 2.05401 0.00077 0.00259 0.00000 0.00259 2.05660 R13 2.10739 -0.00371 -0.01343 0.00000 -0.01343 2.09396 R14 2.10072 -0.00322 0.01488 0.00000 0.01488 2.11560 R15 2.79049 -0.01554 -0.00508 0.00000 -0.00437 2.78613 R16 2.08758 0.00076 -0.01283 0.00000 -0.01283 2.07474 R17 2.11491 -0.01135 -0.02914 0.00000 -0.02914 2.08577 R18 3.61098 -0.00480 -0.10731 0.00000 -0.10783 3.50315 R19 3.09027 0.01318 0.05736 0.00000 0.05794 3.14821 R20 2.77146 0.00085 -0.03779 0.00000 -0.03779 2.73367 A1 2.09572 -0.00296 -0.00930 0.00000 -0.00950 2.08622 A2 2.05760 0.00547 0.01456 0.00000 0.01518 2.07278 A3 2.12919 -0.00254 -0.00497 0.00000 -0.00534 2.12385 A4 2.07582 0.00444 0.02002 0.00000 0.02021 2.09603 A5 2.11962 -0.00754 -0.06625 0.00000 -0.06642 2.05320 A6 2.08735 0.00311 0.04636 0.00000 0.04634 2.13369 A7 2.10456 -0.00111 -0.01155 0.00000 -0.01160 2.09297 A8 2.09185 0.00081 0.00577 0.00000 0.00580 2.09765 A9 2.08672 0.00031 0.00576 0.00000 0.00577 2.09249 A10 2.09789 -0.00156 -0.00168 0.00000 -0.00175 2.09613 A11 2.09271 0.00060 0.00060 0.00000 0.00064 2.09334 A12 2.09250 0.00096 0.00110 0.00000 0.00113 2.09363 A13 2.09617 0.00026 0.00419 0.00000 0.00421 2.10038 A14 2.09332 -0.00005 -0.00156 0.00000 -0.00156 2.09176 A15 2.09366 -0.00020 -0.00262 0.00000 -0.00262 2.09103 A16 2.09516 0.00098 -0.00174 0.00000 -0.00164 2.09353 A17 2.09357 -0.00081 0.00230 0.00000 0.00225 2.09582 A18 2.09445 -0.00017 -0.00056 0.00000 -0.00061 2.09384 A19 2.00763 -0.00560 -0.04841 0.00000 -0.04817 1.95946 A20 1.96970 0.00291 -0.01432 0.00000 -0.01428 1.95543 A21 1.97442 0.00009 -0.02439 0.00000 -0.02472 1.94970 A22 1.88492 0.00146 0.03294 0.00000 0.03352 1.91844 A23 1.78437 0.00442 0.03705 0.00000 0.03813 1.82250 A24 1.82510 -0.00297 0.02586 0.00000 0.02574 1.85084 A25 2.00715 -0.00275 -0.00788 0.00000 -0.00649 2.00066 A26 1.99633 0.00031 -0.04623 0.00000 -0.04603 1.95030 A27 1.87132 -0.00170 -0.00079 0.00000 0.00114 1.87246 A28 1.89424 -0.00144 0.01567 0.00000 0.01536 1.90960 A29 1.72260 0.01277 0.09852 0.00000 0.09738 1.81999 A30 1.95410 -0.00592 -0.05131 0.00000 -0.05006 1.90404 A31 2.07457 0.01312 0.05870 0.00000 0.06072 2.13529 A32 1.82213 -0.01548 -0.08961 0.00000 -0.08991 1.73222 A33 1.64649 0.03125 0.18001 0.00000 0.17968 1.82617 A34 2.00721 -0.00299 0.03440 0.00000 0.03353 2.04074 D1 0.04636 -0.00119 0.00436 0.00000 0.00490 0.05126 D2 -3.06477 -0.00166 -0.00217 0.00000 -0.00135 -3.06611 D3 -3.13374 -0.00221 0.01566 0.00000 0.01629 -3.11745 D4 0.03832 -0.00268 0.00913 0.00000 0.01004 0.04836 D5 -0.04582 0.00073 0.00298 0.00000 0.00255 -0.04327 D6 3.09446 0.00011 0.00574 0.00000 0.00562 3.10009 D7 3.13590 0.00161 -0.00903 0.00000 -0.00964 3.12626 D8 -0.00700 0.00099 -0.00626 0.00000 -0.00657 -0.01357 D9 1.05388 0.00645 0.00531 0.00000 0.00610 1.05998 D10 -3.01951 0.00217 -0.01912 0.00000 -0.01848 -3.03799 D11 -0.84181 -0.00660 -0.11086 0.00000 -0.10994 -0.95175 D12 -2.12701 0.00541 0.01679 0.00000 0.01766 -2.10934 D13 0.08279 0.00113 -0.00763 0.00000 -0.00692 0.07587 D14 2.26049 -0.00763 -0.09938 0.00000 -0.09838 2.16211 D15 -0.01562 0.00092 -0.00828 0.00000 -0.00858 -0.02420 D16 3.13696 0.00027 -0.00625 0.00000 -0.00624 3.13072 D17 3.09608 0.00119 -0.00319 0.00000 -0.00406 3.09202 D18 -0.03453 0.00054 -0.00116 0.00000 -0.00172 -0.03624 D19 -1.19281 -0.00175 -0.00079 0.00000 -0.00057 -1.19338 D20 2.91688 -0.00160 0.00419 0.00000 0.00422 2.92110 D21 0.84898 0.00012 -0.00232 0.00000 -0.00175 0.84723 D22 1.97945 -0.00225 -0.00702 0.00000 -0.00646 1.97299 D23 -0.19405 -0.00210 -0.00203 0.00000 -0.00167 -0.19572 D24 -2.26195 -0.00038 -0.00855 0.00000 -0.00764 -2.26959 D25 -0.01593 -0.00023 0.00506 0.00000 0.00501 -0.01091 D26 3.14026 -0.00040 0.00410 0.00000 0.00424 -3.13869 D27 3.11471 0.00042 0.00304 0.00000 0.00268 3.11739 D28 -0.01229 0.00025 0.00208 0.00000 0.00190 -0.01039 D29 0.01692 -0.00033 0.00179 0.00000 0.00202 0.01893 D30 -3.11581 -0.00003 -0.00337 0.00000 -0.00327 -3.11908 D31 -3.13926 -0.00016 0.00275 0.00000 0.00279 -3.13647 D32 0.01119 0.00014 -0.00241 0.00000 -0.00250 0.00870 D33 0.01403 0.00011 -0.00560 0.00000 -0.00556 0.00847 D34 -3.12625 0.00073 -0.00836 0.00000 -0.00863 -3.13489 D35 -3.13643 -0.00019 -0.00044 0.00000 -0.00027 -3.13670 D36 0.00648 0.00043 -0.00320 0.00000 -0.00334 0.00313 D37 -0.70762 0.00268 -0.00809 0.00000 -0.00837 -0.71599 D38 1.46162 -0.00117 -0.05654 0.00000 -0.05581 1.40581 D39 -2.85767 0.00105 0.00694 0.00000 0.00668 -2.85099 D40 0.83440 0.00580 0.08265 0.00000 0.08411 0.91851 D41 -1.21116 0.00208 0.01617 0.00000 0.01588 -1.19527 D42 -1.25426 0.00377 0.04190 0.00000 0.04390 -1.21036 D43 2.98336 0.00005 -0.02459 0.00000 -0.02432 2.95904 D44 3.03745 0.00094 -0.00429 0.00000 -0.00331 3.03414 D45 0.99189 -0.00278 -0.07077 0.00000 -0.07153 0.92035 D46 -0.07266 -0.01050 -0.05718 0.00000 -0.05666 -0.12932 D47 1.70553 0.01649 0.11466 0.00000 0.11470 1.82023 Item Value Threshold Converged? Maximum Force 0.031248 0.000450 NO RMS Force 0.005721 0.000300 NO Maximum Displacement 0.209605 0.001800 NO RMS Displacement 0.053123 0.001200 NO Predicted change in Energy=-3.613785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.693339 -0.779587 0.184876 2 6 0 -4.413101 -1.069945 -0.338576 3 6 0 -3.335503 -0.221808 -0.066224 4 6 0 -3.531449 0.929778 0.700554 5 6 0 -4.806998 1.241918 1.184993 6 6 0 -5.887013 0.395106 0.925557 7 1 0 -2.346103 -0.449558 -0.460437 8 1 0 -2.693304 1.591743 0.910528 9 1 0 -4.959227 2.151686 1.764612 10 1 0 -6.877414 0.646917 1.299867 11 6 0 -4.276024 -2.281588 -1.204220 12 1 0 -4.410861 -3.222254 -0.634308 13 1 0 -3.297085 -2.301486 -1.747017 14 6 0 -6.807440 -1.714820 -0.096467 15 1 0 -6.655244 -2.734511 0.280980 16 1 0 -7.771320 -1.326144 0.275166 17 8 0 -5.319791 -2.329624 -2.244397 18 16 0 -6.904513 -1.918170 -1.936508 19 8 0 -7.353789 -0.632080 -2.423093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413265 0.000000 3 C 2.435890 1.398116 0.000000 4 C 2.803858 2.419916 1.397317 0.000000 5 C 2.423286 2.796627 2.423496 1.399692 0.000000 6 C 1.402149 2.432452 2.806139 2.425940 1.396721 7 H 3.424811 2.161529 1.089122 2.157663 3.409477 8 H 3.892298 3.406250 2.157645 1.088473 2.159957 9 H 3.409816 3.885943 3.409093 2.159590 1.089408 10 H 2.163366 3.421250 3.894358 3.410963 2.157277 11 C 2.488850 1.495396 2.534227 3.807286 4.290147 12 H 2.877921 2.172532 3.237559 4.449111 4.836900 13 H 3.433717 2.178507 2.674248 4.060369 4.840684 14 C 1.481566 2.491454 3.779464 4.285005 3.792915 15 H 2.180877 2.860391 4.177907 4.833338 4.477191 16 H 2.150554 3.423442 4.583947 4.821477 4.026155 17 O 2.905773 2.457851 3.622806 4.742848 4.977909 18 S 2.695103 3.078962 4.371891 5.142224 4.912178 19 O 3.095215 3.631058 4.676513 5.177534 4.797530 6 7 8 9 10 6 C 0.000000 7 H 3.895187 0.000000 8 H 3.410564 2.483345 0.000000 9 H 2.156472 4.306475 2.485439 0.000000 10 H 1.088306 4.983343 4.307094 2.481885 0.000000 11 C 3.780995 2.762995 4.688267 5.379093 4.649067 12 H 4.206839 3.461401 5.339577 5.910562 4.979498 13 H 4.595866 2.447303 4.752297 5.909737 5.549355 14 C 2.518632 4.651547 5.373408 4.672191 2.744531 15 H 3.286360 4.933498 5.899981 5.380758 3.538580 16 H 2.633689 5.544591 5.891009 4.713980 2.396257 17 O 4.218352 3.944614 5.677068 6.023644 4.883420 18 S 3.818110 5.011457 6.177328 5.834908 4.129713 19 O 3.797367 5.381658 6.146425 5.569573 3.965249 11 12 13 14 15 11 C 0.000000 12 H 1.108076 0.000000 13 H 1.119529 1.823850 0.000000 14 C 2.820711 2.881878 3.923147 0.000000 15 H 2.841064 2.472427 3.946835 1.097907 0.000000 16 H 3.913892 3.964222 5.005925 1.103741 1.796986 17 O 1.474356 2.053126 2.083151 2.684155 2.885290 18 S 2.752685 3.100751 3.632681 1.853787 2.376089 19 O 3.698536 4.309243 4.438563 2.623740 3.495739 16 17 18 19 16 H 0.000000 17 O 3.655840 0.000000 18 S 2.448133 1.665963 0.000000 19 O 2.817208 2.655322 1.446597 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 -0.487885 -0.501428 0.547856 2 6 0 -0.721265 0.853546 0.220903 3 6 0 -1.966487 1.250436 -0.275713 4 6 0 -2.971745 0.300806 -0.476098 5 6 0 -2.729458 -1.048332 -0.192793 6 6 0 -1.491500 -1.451916 0.312589 7 1 0 -2.151254 2.295925 -0.518611 8 1 0 -3.940423 0.609003 -0.865266 9 1 0 -3.509128 -1.788183 -0.370402 10 1 0 -1.307574 -2.503360 0.524828 11 6 0 0.410918 1.814530 0.396633 12 1 0 0.667891 1.970160 1.463206 13 1 0 0.205678 2.799710 -0.093919 14 6 0 0.832194 -0.884139 1.100993 15 1 0 1.090443 -0.394392 2.049073 16 1 0 0.925972 -1.977897 1.215635 17 8 0 1.655276 1.308226 -0.210784 18 16 0 2.122136 -0.286311 -0.088620 19 8 0 1.946672 -1.112102 -1.263322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9337998 0.7964537 0.6537201 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1784350070 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.011743 -0.001990 0.010959 Ang= -1.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 0.018287 0.003661 -0.018303 Ang= 2.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.724649770172E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002443281 -0.001469186 0.001987111 2 6 -0.005423254 -0.001604833 0.000039419 3 6 0.000182050 0.001027618 -0.000946332 4 6 0.000054984 -0.000009633 0.000164857 5 6 0.000133910 -0.000085441 -0.000280088 6 6 0.000651405 0.000000495 0.001635839 7 1 -0.000039371 0.000023321 -0.000077919 8 1 -0.000005445 -0.000109857 0.000098396 9 1 -0.000021112 -0.000008569 -0.000024293 10 1 -0.000104504 0.000061853 0.000053024 11 6 -0.007265583 0.000670087 -0.010570824 12 1 0.002345104 0.000498420 -0.000357526 13 1 -0.010254780 -0.001055662 -0.001681871 14 6 -0.000625345 0.001047539 -0.007021226 15 1 0.000543332 0.000310224 0.007562461 16 1 -0.000449533 -0.002675693 0.000927910 17 8 0.019846335 -0.000563336 0.011660959 18 16 -0.001916044 -0.004014563 0.002778885 19 8 -0.000095432 0.007957215 -0.005948783 ------------------------------------------------------------------- Cartesian Forces: Max 0.019846335 RMS 0.004397527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020415997 RMS 0.002912017 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00610 0.01145 0.01224 0.01350 Eigenvalues --- 0.01467 0.01736 0.01816 0.01988 0.02430 Eigenvalues --- 0.02729 0.02814 0.02960 0.03003 0.03221 Eigenvalues --- 0.04363 0.05309 0.06334 0.07109 0.07196 Eigenvalues --- 0.07917 0.09315 0.10317 0.10869 0.11062 Eigenvalues --- 0.11069 0.12823 0.13955 0.14805 0.15484 Eigenvalues --- 0.15653 0.16544 0.23039 0.25014 0.25333 Eigenvalues --- 0.25397 0.25813 0.25880 0.26870 0.27240 Eigenvalues --- 0.27502 0.29063 0.30840 0.31763 0.40388 Eigenvalues --- 0.48679 0.52850 0.54096 0.54702 0.69936 Eigenvalues --- 1.58538 RFO step: Lambda=-1.13481370D-02 EMin= 1.24253966D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.08392327 RMS(Int)= 0.00526499 Iteration 2 RMS(Cart)= 0.00524907 RMS(Int)= 0.00128744 Iteration 3 RMS(Cart)= 0.00002272 RMS(Int)= 0.00128731 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67068 -0.00220 0.00000 -0.01007 -0.00996 2.66073 R2 2.64968 0.00084 0.00000 0.00213 0.00201 2.65168 R3 2.79975 -0.00022 0.00000 0.00314 0.00210 2.80185 R4 2.64206 0.00070 0.00000 0.00761 0.00763 2.64969 R5 2.82589 -0.00055 0.00000 0.00727 0.00851 2.83440 R6 2.64055 -0.00020 0.00000 -0.00090 -0.00077 2.63978 R7 2.05814 -0.00001 0.00000 -0.00065 -0.00065 2.05749 R8 2.64503 -0.00036 0.00000 0.00130 0.00140 2.64643 R9 2.05692 -0.00005 0.00000 -0.00157 -0.00157 2.05534 R10 2.63942 -0.00016 0.00000 -0.00075 -0.00078 2.63864 R11 2.05868 -0.00002 0.00000 -0.00125 -0.00125 2.05743 R12 2.05660 0.00013 0.00000 -0.00189 -0.00189 2.05471 R13 2.09396 -0.00089 0.00000 0.00995 0.00995 2.10391 R14 2.11560 -0.00813 0.00000 -0.04293 -0.04293 2.07267 R15 2.78613 -0.02042 0.00000 -0.13088 -0.13135 2.65478 R16 2.07474 0.00239 0.00000 0.02835 0.02835 2.10309 R17 2.08577 -0.00024 0.00000 0.00719 0.00719 2.09296 R18 3.50315 0.00294 0.00000 0.00411 0.00469 3.50783 R19 3.14821 0.00311 0.00000 0.09278 0.09218 3.24039 R20 2.73367 0.00910 0.00000 0.06017 0.06017 2.79384 A1 2.08622 0.00020 0.00000 0.00806 0.00855 2.09477 A2 2.07278 -0.00103 0.00000 -0.02407 -0.02565 2.04713 A3 2.12385 0.00081 0.00000 0.01535 0.01613 2.13998 A4 2.09603 -0.00016 0.00000 -0.00750 -0.00806 2.08797 A5 2.05320 0.00164 0.00000 0.04901 0.04966 2.10286 A6 2.13369 -0.00150 0.00000 -0.04126 -0.04141 2.09228 A7 2.09297 0.00030 0.00000 0.00461 0.00460 2.09757 A8 2.09765 -0.00018 0.00000 -0.00253 -0.00255 2.09510 A9 2.09249 -0.00012 0.00000 -0.00196 -0.00198 2.09052 A10 2.09613 -0.00023 0.00000 -0.00136 -0.00126 2.09487 A11 2.09334 0.00010 0.00000 0.00081 0.00076 2.09410 A12 2.09363 0.00013 0.00000 0.00058 0.00053 2.09416 A13 2.10038 -0.00011 0.00000 -0.00113 -0.00120 2.09918 A14 2.09176 0.00008 0.00000 0.00056 0.00059 2.09235 A15 2.09103 0.00004 0.00000 0.00055 0.00058 2.09161 A16 2.09353 -0.00001 0.00000 -0.00159 -0.00187 2.09165 A17 2.09582 0.00004 0.00000 0.00056 0.00070 2.09651 A18 2.09384 -0.00003 0.00000 0.00104 0.00116 2.09501 A19 1.95946 -0.00058 0.00000 0.00210 -0.00018 1.95928 A20 1.95543 0.00443 0.00000 0.08100 0.08089 2.03631 A21 1.94970 0.00119 0.00000 0.04634 0.04667 1.99638 A22 1.91844 -0.00069 0.00000 -0.04274 -0.04258 1.87586 A23 1.82250 0.00189 0.00000 0.06170 0.05861 1.88112 A24 1.85084 -0.00680 0.00000 -0.16000 -0.15862 1.69223 A25 2.00066 -0.00209 0.00000 -0.08935 -0.08976 1.91090 A26 1.95030 0.00106 0.00000 0.02861 0.02930 1.97960 A27 1.87246 -0.00283 0.00000 -0.01721 -0.01885 1.85361 A28 1.90960 -0.00223 0.00000 -0.06732 -0.07150 1.83810 A29 1.81999 0.00446 0.00000 0.12672 0.12833 1.94832 A30 1.90404 0.00207 0.00000 0.03229 0.03125 1.93528 A31 2.13529 0.00184 0.00000 -0.06025 -0.06264 2.07265 A32 1.73222 -0.00094 0.00000 0.04393 0.04201 1.77423 A33 1.82617 0.00451 -0.00001 0.12356 0.12535 1.95153 A34 2.04074 -0.00212 0.00000 -0.06963 -0.07501 1.96574 D1 0.05126 -0.00001 0.00000 -0.02957 -0.03034 0.02092 D2 -3.06611 0.00080 0.00000 -0.03996 -0.04145 -3.10756 D3 -3.11745 -0.00093 0.00000 -0.05601 -0.05678 3.10896 D4 0.04836 -0.00012 0.00000 -0.06640 -0.06788 -0.01952 D5 -0.04327 -0.00030 0.00000 0.01564 0.01615 -0.02712 D6 3.10009 -0.00031 0.00000 0.00876 0.00885 3.10893 D7 3.12626 0.00067 0.00000 0.04351 0.04471 -3.11221 D8 -0.01357 0.00067 0.00000 0.03662 0.03741 0.02384 D9 1.05998 0.00483 0.00000 0.17558 0.17358 1.23355 D10 -3.03799 0.00098 0.00000 0.03514 0.03562 -3.00237 D11 -0.95175 0.00234 0.00000 0.08045 0.07930 -0.87245 D12 -2.10934 0.00388 0.00000 0.14841 0.14626 -1.96308 D13 0.07587 0.00003 0.00000 0.00797 0.00830 0.08417 D14 2.16211 0.00139 0.00000 0.05329 0.05198 2.21409 D15 -0.02420 0.00034 0.00000 0.02473 0.02532 0.00112 D16 3.13072 0.00026 0.00000 0.01398 0.01415 -3.13832 D17 3.09202 -0.00046 0.00000 0.03693 0.03765 3.12967 D18 -0.03624 -0.00054 0.00000 0.02618 0.02649 -0.00976 D19 -1.19338 -0.00099 0.00000 -0.07544 -0.07623 -1.26961 D20 2.92110 -0.00305 0.00000 -0.08285 -0.08334 2.83775 D21 0.84723 0.00181 0.00000 0.03453 0.03368 0.88090 D22 1.97299 -0.00019 0.00000 -0.08661 -0.08786 1.88513 D23 -0.19572 -0.00224 0.00000 -0.09401 -0.09497 -0.29069 D24 -2.26959 0.00261 0.00000 0.02336 0.02205 -2.24754 D25 -0.01091 -0.00039 0.00000 -0.00590 -0.00602 -0.01694 D26 -3.13869 -0.00020 0.00000 -0.00842 -0.00865 3.13584 D27 3.11739 -0.00031 0.00000 0.00481 0.00511 3.12250 D28 -0.01039 -0.00012 0.00000 0.00230 0.00248 -0.00790 D29 0.01893 0.00007 0.00000 -0.00791 -0.00819 0.01074 D30 -3.11908 0.00022 0.00000 -0.00283 -0.00281 -3.12189 D31 -3.13647 -0.00011 0.00000 -0.00539 -0.00557 3.14114 D32 0.00870 0.00003 0.00000 -0.00032 -0.00019 0.00851 D33 0.00847 0.00025 0.00000 0.00267 0.00284 0.01130 D34 -3.13489 0.00026 0.00000 0.00954 0.01014 -3.12475 D35 -3.13670 0.00010 0.00000 -0.00241 -0.00254 -3.13924 D36 0.00313 0.00011 0.00000 0.00447 0.00476 0.00789 D37 -0.71599 0.00108 0.00000 0.10853 0.10531 -0.61068 D38 1.40581 0.00222 0.00000 0.17498 0.17562 1.58143 D39 -2.85099 -0.00062 0.00000 0.08607 0.08497 -2.76602 D40 0.91851 0.00022 0.00000 0.03898 0.03896 0.95747 D41 -1.19527 0.00134 0.00000 0.05423 0.05173 -1.14355 D42 -1.21036 0.00169 0.00000 0.08435 0.08616 -1.12420 D43 2.95904 0.00281 0.00000 0.09960 0.09893 3.05797 D44 3.03414 0.00100 0.00000 0.08173 0.08122 3.11535 D45 0.92035 0.00213 0.00000 0.09698 0.09398 1.01434 D46 -0.12932 -0.00157 0.00000 -0.10839 -0.10705 -0.23637 D47 1.82023 0.00239 0.00000 0.03840 0.03440 1.85463 Item Value Threshold Converged? Maximum Force 0.020416 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.388953 0.001800 NO RMS Displacement 0.085079 0.001200 NO Predicted change in Energy=-7.661428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.724785 -0.773635 0.222759 2 6 0 -4.469103 -1.069523 -0.341302 3 6 0 -3.384531 -0.212276 -0.107069 4 6 0 -3.548623 0.928255 0.682627 5 6 0 -4.803518 1.229530 1.226392 6 6 0 -5.892287 0.386885 0.993562 7 1 0 -2.411339 -0.433054 -0.542486 8 1 0 -2.703831 1.588126 0.866630 9 1 0 -4.933027 2.128814 1.826295 10 1 0 -6.868425 0.632761 1.404570 11 6 0 -4.289081 -2.284035 -1.202844 12 1 0 -4.300628 -3.226700 -0.610582 13 1 0 -3.397546 -2.307015 -1.841303 14 6 0 -6.845321 -1.691771 -0.093082 15 1 0 -6.686381 -2.663628 0.425377 16 1 0 -7.827870 -1.326646 0.264609 17 8 0 -5.237965 -2.411674 -2.230915 18 16 0 -6.845915 -1.892747 -1.938436 19 8 0 -7.169340 -0.626094 -2.628918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407996 0.000000 3 C 2.429136 1.402154 0.000000 4 C 2.800640 2.426279 1.396909 0.000000 5 C 2.422536 2.802703 2.422900 1.400431 0.000000 6 C 1.403211 2.434839 2.803430 2.425391 1.396308 7 H 3.417678 2.163322 1.088776 2.155801 3.408172 8 H 3.888271 3.411508 2.157055 1.087640 2.160256 9 H 3.409166 3.891409 3.408289 2.160067 1.088746 10 H 2.163918 3.420905 3.890586 3.410221 2.156785 11 C 2.524856 1.499900 2.512194 3.797642 4.302438 12 H 2.956384 2.180437 3.190535 4.416055 4.846169 13 H 3.468090 2.220275 2.719498 4.106095 4.888217 14 C 1.482677 2.468850 3.763797 4.281878 3.800522 15 H 2.130210 2.836422 4.146666 4.776329 4.398122 16 H 2.174980 3.422653 4.596001 4.855025 4.075018 17 O 2.990098 2.441957 3.575373 4.743177 5.039850 18 S 2.679572 2.979559 4.261346 5.069532 4.892457 19 O 3.200089 3.566665 4.566810 5.147030 4.889159 6 7 8 9 10 6 C 0.000000 7 H 3.892139 0.000000 8 H 3.409596 2.481195 0.000000 9 H 2.155908 4.305020 2.486487 0.000000 10 H 1.087304 4.979218 4.306501 2.482296 0.000000 11 C 3.811598 2.718109 4.667908 5.391065 4.686078 12 H 4.262001 3.373204 5.283414 5.917755 5.054687 13 H 4.638673 2.484202 4.794399 5.956975 5.587932 14 C 2.531774 4.631040 5.369424 4.683774 2.765311 15 H 3.202975 4.918150 5.842330 5.291910 3.443565 16 H 2.685897 5.548758 5.925715 4.770659 2.461569 17 O 4.319413 3.841295 5.658182 6.096718 5.014354 18 S 3.834416 4.872868 6.094402 5.831406 4.189796 19 O 3.972324 5.198946 6.087889 5.695572 4.236070 11 12 13 14 15 11 C 0.000000 12 H 1.113340 0.000000 13 H 1.096810 1.782148 0.000000 14 C 2.848985 3.016501 3.914327 0.000000 15 H 2.922712 2.661217 4.010168 1.112910 0.000000 16 H 3.948802 4.100926 5.002375 1.107547 1.765322 17 O 1.404850 2.041654 1.884116 2.769871 3.035998 18 S 2.689163 3.165614 3.474521 1.856266 2.491450 19 O 3.616400 4.366502 4.203839 2.769679 3.703176 16 17 18 19 16 H 0.000000 17 O 3.756665 0.000000 18 S 2.477521 1.714740 0.000000 19 O 3.049087 2.660247 1.478439 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 -0.526738 -0.557674 0.557750 2 6 0 -0.652748 0.810395 0.249594 3 6 0 -1.855442 1.292386 -0.286361 4 6 0 -2.923114 0.420324 -0.512057 5 6 0 -2.787710 -0.943055 -0.222103 6 6 0 -1.592069 -1.435278 0.304999 7 1 0 -1.959096 2.348491 -0.529944 8 1 0 -3.856412 0.798623 -0.922918 9 1 0 -3.615037 -1.623676 -0.416140 10 1 0 -1.485732 -2.496993 0.514003 11 6 0 0.494519 1.749935 0.474855 12 1 0 0.663309 1.957982 1.555481 13 1 0 0.449177 2.715535 -0.043366 14 6 0 0.781257 -1.018793 1.082011 15 1 0 0.924898 -0.630553 2.115067 16 1 0 0.856622 -2.120238 1.170324 17 8 0 1.713553 1.319013 -0.074566 18 16 0 2.067710 -0.358738 -0.082071 19 8 0 1.950343 -0.958865 -1.428122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8995594 0.7938523 0.6619315 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6283101769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 -0.028456 0.003832 0.016062 Ang= -3.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.699512477715E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032609 0.001549245 -0.002267826 2 6 0.007749897 0.002127464 -0.000316912 3 6 -0.000670831 -0.000075950 0.001022511 4 6 -0.001006926 -0.000440540 -0.000031723 5 6 0.000462405 -0.000392701 -0.000371393 6 6 0.000907443 -0.001416074 0.000064353 7 1 0.000180210 -0.000025819 -0.000320653 8 1 0.000275113 0.000304156 0.000011091 9 1 0.000014312 0.000202644 0.000238987 10 1 -0.000381787 -0.000124364 0.000193176 11 6 0.009615116 -0.004625472 0.007452575 12 1 -0.001121004 0.002181032 0.001988416 13 1 0.016484241 0.004770067 0.003732192 14 6 0.003484104 0.003903955 -0.001448523 15 1 -0.002455414 0.000819824 -0.006660629 16 1 0.001992939 -0.000470187 -0.003608738 17 8 -0.033339004 0.006420011 -0.002877151 18 16 -0.012027321 0.000956706 -0.014332216 19 8 0.009803900 -0.015663999 0.017532461 ------------------------------------------------------------------- Cartesian Forces: Max 0.033339004 RMS 0.007040285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025907186 RMS 0.005204882 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 DE= 2.51D-03 DEPred=-7.66D-03 R=-3.28D-01 Trust test=-3.28D-01 RLast= 5.87D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58250. Iteration 1 RMS(Cart)= 0.05010799 RMS(Int)= 0.00178444 Iteration 2 RMS(Cart)= 0.00177228 RMS(Int)= 0.00030779 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00030778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66073 0.00074 0.00580 0.00000 0.00576 2.66649 R2 2.65168 -0.00108 -0.00117 0.00000 -0.00114 2.65054 R3 2.80185 0.00394 -0.00122 0.00000 -0.00097 2.80088 R4 2.64969 -0.00082 -0.00445 0.00000 -0.00445 2.64523 R5 2.83440 -0.00240 -0.00496 0.00000 -0.00526 2.82914 R6 2.63978 -0.00043 0.00045 0.00000 0.00042 2.64019 R7 2.05749 0.00029 0.00038 0.00000 0.00038 2.05787 R8 2.64643 -0.00056 -0.00081 0.00000 -0.00083 2.64560 R9 2.05534 0.00040 0.00092 0.00000 0.00092 2.05626 R10 2.63864 0.00007 0.00045 0.00000 0.00046 2.63910 R11 2.05743 0.00030 0.00073 0.00000 0.00073 2.05816 R12 2.05471 0.00039 0.00110 0.00000 0.00110 2.05581 R13 2.10391 -0.00078 -0.00579 0.00000 -0.00579 2.09811 R14 2.07267 0.01113 0.02501 0.00000 0.02501 2.09768 R15 2.65478 0.02591 0.07651 0.00000 0.07663 2.73141 R16 2.10309 -0.00417 -0.01651 0.00000 -0.01651 2.08658 R17 2.09296 -0.00309 -0.00419 0.00000 -0.00419 2.08877 R18 3.50783 -0.00816 -0.00273 0.00000 -0.00285 3.50498 R19 3.24039 -0.00816 -0.05369 0.00000 -0.05356 3.18683 R20 2.79384 -0.02375 -0.03505 0.00000 -0.03505 2.75879 A1 2.09477 -0.00126 -0.00498 0.00000 -0.00509 2.08968 A2 2.04713 0.00335 0.01494 0.00000 0.01532 2.06245 A3 2.13998 -0.00207 -0.00939 0.00000 -0.00958 2.13040 A4 2.08797 0.00122 0.00470 0.00000 0.00484 2.09281 A5 2.10286 -0.00440 -0.02893 0.00000 -0.02910 2.07376 A6 2.09228 0.00319 0.02412 0.00000 0.02416 2.11644 A7 2.09757 -0.00058 -0.00268 0.00000 -0.00269 2.09488 A8 2.09510 0.00020 0.00149 0.00000 0.00150 2.09659 A9 2.09052 0.00038 0.00115 0.00000 0.00116 2.09168 A10 2.09487 -0.00002 0.00074 0.00000 0.00071 2.09558 A11 2.09410 0.00004 -0.00044 0.00000 -0.00043 2.09367 A12 2.09416 -0.00001 -0.00031 0.00000 -0.00030 2.09386 A13 2.09918 0.00020 0.00070 0.00000 0.00071 2.09990 A14 2.09235 -0.00013 -0.00034 0.00000 -0.00035 2.09200 A15 2.09161 -0.00007 -0.00034 0.00000 -0.00034 2.09127 A16 2.09165 0.00048 0.00109 0.00000 0.00115 2.09281 A17 2.09651 -0.00041 -0.00041 0.00000 -0.00043 2.09608 A18 2.09501 -0.00007 -0.00068 0.00000 -0.00071 2.09430 A19 1.95928 -0.00014 0.00010 0.00000 0.00066 1.95994 A20 2.03631 -0.00958 -0.04712 0.00000 -0.04709 1.98923 A21 1.99638 -0.00536 -0.02719 0.00000 -0.02728 1.96910 A22 1.87586 0.00196 0.02480 0.00000 0.02475 1.90061 A23 1.88112 -0.00020 -0.03414 0.00000 -0.03339 1.84773 A24 1.69223 0.01566 0.09239 0.00000 0.09206 1.78428 A25 1.91090 0.00128 0.05229 0.00000 0.05235 1.96325 A26 1.97960 -0.00071 -0.01707 0.00000 -0.01723 1.96237 A27 1.85361 0.00715 0.01098 0.00000 0.01141 1.86502 A28 1.83810 0.00181 0.04165 0.00000 0.04263 1.88073 A29 1.94832 -0.00460 -0.07476 0.00000 -0.07514 1.87318 A30 1.93528 -0.00526 -0.01820 0.00000 -0.01799 1.91729 A31 2.07265 0.00809 0.03649 0.00000 0.03711 2.10977 A32 1.77423 -0.00518 -0.02447 0.00000 -0.02406 1.75017 A33 1.95153 -0.00998 -0.07302 0.00000 -0.07349 1.87804 A34 1.96574 -0.00047 0.04369 0.00000 0.04498 2.01072 D1 0.02092 -0.00163 0.01768 0.00000 0.01786 0.03878 D2 -3.10756 -0.00237 0.02414 0.00000 0.02450 -3.08306 D3 3.10896 -0.00129 0.03307 0.00000 0.03327 -3.14096 D4 -0.01952 -0.00203 0.03954 0.00000 0.03990 0.02038 D5 -0.02712 0.00127 -0.00941 0.00000 -0.00953 -0.03665 D6 3.10893 0.00071 -0.00515 0.00000 -0.00517 3.10376 D7 -3.11221 0.00073 -0.02605 0.00000 -0.02635 -3.13856 D8 0.02384 0.00017 -0.02179 0.00000 -0.02199 0.00185 D9 1.23355 -0.00295 -0.10111 0.00000 -0.10067 1.13288 D10 -3.00237 -0.00028 -0.02075 0.00000 -0.02085 -3.02323 D11 -0.87245 -0.00233 -0.04619 0.00000 -0.04593 -0.91838 D12 -1.96308 -0.00256 -0.08520 0.00000 -0.08471 -2.04780 D13 0.08417 0.00011 -0.00484 0.00000 -0.00489 0.07928 D14 2.21409 -0.00194 -0.03028 0.00000 -0.02997 2.18412 D15 0.00112 0.00089 -0.01475 0.00000 -0.01489 -0.01377 D16 -3.13832 0.00036 -0.00824 0.00000 -0.00828 3.13658 D17 3.12967 0.00157 -0.02193 0.00000 -0.02210 3.10757 D18 -0.00976 0.00104 -0.01543 0.00000 -0.01550 -0.02525 D19 -1.26961 -0.00141 0.04440 0.00000 0.04461 -1.22500 D20 2.83775 0.00407 0.04855 0.00000 0.04867 2.88643 D21 0.88090 -0.00601 -0.01962 0.00000 -0.01941 0.86149 D22 1.88513 -0.00214 0.05118 0.00000 0.05149 1.93662 D23 -0.29069 0.00334 0.05532 0.00000 0.05556 -0.23514 D24 -2.24754 -0.00673 -0.01284 0.00000 -0.01253 -2.26007 D25 -0.01694 0.00021 0.00351 0.00000 0.00354 -0.01339 D26 3.13584 -0.00023 0.00504 0.00000 0.00510 3.14094 D27 3.12250 0.00074 -0.00298 0.00000 -0.00304 3.11946 D28 -0.00790 0.00030 -0.00145 0.00000 -0.00149 -0.00939 D29 0.01074 -0.00058 0.00477 0.00000 0.00484 0.01558 D30 -3.12189 -0.00037 0.00164 0.00000 0.00163 -3.12026 D31 3.14114 -0.00014 0.00324 0.00000 0.00329 -3.13875 D32 0.00851 0.00006 0.00011 0.00000 0.00008 0.00859 D33 0.01130 -0.00014 -0.00165 0.00000 -0.00170 0.00961 D34 -3.12475 0.00042 -0.00590 0.00000 -0.00605 -3.13080 D35 -3.13924 -0.00035 0.00148 0.00000 0.00151 -3.13773 D36 0.00789 0.00021 -0.00277 0.00000 -0.00284 0.00505 D37 -0.61068 -0.00173 -0.06134 0.00000 -0.06060 -0.67128 D38 1.58143 -0.00592 -0.10230 0.00000 -0.10250 1.47893 D39 -2.76602 0.00224 -0.04950 0.00000 -0.04922 -2.81524 D40 0.95747 -0.00433 -0.02269 0.00000 -0.02268 0.93479 D41 -1.14355 0.00398 -0.03013 0.00000 -0.02951 -1.17306 D42 -1.12420 -0.00774 -0.05019 0.00000 -0.05066 -1.17486 D43 3.05797 0.00057 -0.05762 0.00000 -0.05749 3.00048 D44 3.11535 -0.00372 -0.04731 0.00000 -0.04717 3.06818 D45 1.01434 0.00459 -0.05475 0.00000 -0.05401 0.96033 D46 -0.23637 0.00404 0.06236 0.00000 0.06205 -0.17431 D47 1.85463 -0.01110 -0.02004 0.00000 -0.01913 1.83550 Item Value Threshold Converged? Maximum Force 0.025907 0.000450 NO RMS Force 0.005205 0.000300 NO Maximum Displacement 0.222937 0.001800 NO RMS Displacement 0.049833 0.001200 NO Predicted change in Energy=-2.624340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.706459 -0.776852 0.200671 2 6 0 -4.436213 -1.069621 -0.339519 3 6 0 -3.355431 -0.217863 -0.082907 4 6 0 -3.538273 0.929277 0.693374 5 6 0 -4.805623 1.237187 1.202284 6 6 0 -5.889401 0.392177 0.953804 7 1 0 -2.372530 -0.442922 -0.494157 8 1 0 -2.697212 1.590278 0.892651 9 1 0 -4.948555 2.142720 1.790321 10 1 0 -6.874048 0.641679 1.343316 11 6 0 -4.281431 -2.282722 -1.203106 12 1 0 -4.365666 -3.225944 -0.623498 13 1 0 -3.337904 -2.302935 -1.787525 14 6 0 -6.823382 -1.705267 -0.094851 15 1 0 -6.666442 -2.707230 0.341762 16 1 0 -7.795018 -1.326367 0.271364 17 8 0 -5.285478 -2.364816 -2.239607 18 16 0 -6.880626 -1.908528 -1.937548 19 8 0 -7.279824 -0.626679 -2.510945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411043 0.000000 3 C 2.433149 1.399797 0.000000 4 C 2.802617 2.422552 1.397131 0.000000 5 C 2.423032 2.799104 2.423210 1.399991 0.000000 6 C 1.402606 2.433371 2.804982 2.425717 1.396553 7 H 3.421896 2.162279 1.088977 2.156877 3.408903 8 H 3.890720 3.408435 2.157391 1.088125 2.160079 9 H 3.409590 3.888168 3.408722 2.159776 1.089131 10 H 2.163592 3.421041 3.892762 3.410650 2.157059 11 C 2.503786 1.497116 2.525067 3.803401 4.295398 12 H 2.911191 2.176086 3.218907 4.436733 4.842167 13 H 3.448464 2.196376 2.693242 4.079485 4.860619 14 C 1.482163 2.482435 3.773486 4.284164 3.796307 15 H 2.160517 2.849531 4.164143 4.809704 4.445399 16 H 2.160797 3.423546 4.589577 4.835897 4.046592 17 O 2.941737 2.451350 3.603588 4.744065 5.005128 18 S 2.689116 3.038522 4.327245 5.113337 4.905070 19 O 3.138613 3.605193 4.632857 5.166030 4.835674 6 7 8 9 10 6 C 0.000000 7 H 3.893888 0.000000 8 H 3.410170 2.482449 0.000000 9 H 2.156236 4.305844 2.485871 0.000000 10 H 1.087888 4.981599 4.306843 2.482028 0.000000 11 C 3.793800 2.744335 4.679965 5.384255 4.664553 12 H 4.230892 3.425571 5.317747 5.915136 5.011870 13 H 4.613963 2.462599 4.769793 5.929505 5.565719 14 C 2.524137 4.643603 5.372248 4.677163 2.753006 15 H 3.253415 4.925803 5.875954 5.345229 3.501628 16 H 2.655276 5.547060 5.905966 4.737525 2.422905 17 O 4.261879 3.901991 5.670355 6.055718 4.939626 18 S 3.825662 4.955231 6.144316 5.834597 4.155438 19 O 3.869862 5.308742 6.123700 5.621857 4.077832 11 12 13 14 15 11 C 0.000000 12 H 1.110274 0.000000 13 H 1.110044 1.806433 0.000000 14 C 2.832526 2.938077 3.920575 0.000000 15 H 2.873170 2.548403 3.971962 1.104171 0.000000 16 H 3.928610 4.021147 5.005854 1.105330 1.784775 17 O 1.445401 2.049245 2.000313 2.720319 2.947504 18 S 2.726765 3.128472 3.567765 1.854757 2.424677 19 O 3.666509 4.337160 4.344181 2.684995 3.583695 16 17 18 19 16 H 0.000000 17 O 3.698803 0.000000 18 S 2.460552 1.686398 0.000000 19 O 2.914829 2.659354 1.459891 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 -0.503509 -0.524081 0.553453 2 6 0 -0.692957 0.836668 0.231716 3 6 0 -1.921449 1.267844 -0.282411 4 6 0 -2.952847 0.349019 -0.492060 5 6 0 -2.754154 -1.006431 -0.203527 6 6 0 -1.532896 -1.445727 0.312136 7 1 0 -2.073061 2.317987 -0.527535 8 1 0 -3.907558 0.685526 -0.891193 9 1 0 -3.553744 -1.722819 -0.386971 10 1 0 -1.380700 -2.501670 0.525024 11 6 0 0.445154 1.789561 0.426790 12 1 0 0.665668 1.968264 1.500171 13 1 0 0.306296 2.767672 -0.079386 14 6 0 0.812141 -0.938195 1.096021 15 1 0 1.023536 -0.487031 2.081392 16 1 0 0.898446 -2.035047 1.201949 17 8 0 1.679630 1.315350 -0.156630 18 16 0 2.100620 -0.316047 -0.084182 19 8 0 1.947157 -1.053860 -1.334526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9183561 0.7951944 0.6569532 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9035845108 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.010977 0.001542 0.006534 Ang= -1.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.017490 -0.002303 -0.009529 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.748554080399E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001413403 -0.000255693 0.000205272 2 6 -0.000004037 -0.000079743 -0.000030738 3 6 -0.000219692 0.000514151 -0.000165947 4 6 -0.000413314 -0.000169558 0.000089161 5 6 0.000293752 -0.000205647 -0.000307989 6 6 0.000750770 -0.000661019 0.000966628 7 1 0.000051624 -0.000004312 -0.000175971 8 1 0.000116181 0.000065185 0.000064564 9 1 -0.000010580 0.000082934 0.000082695 10 1 -0.000218267 -0.000012469 0.000113818 11 6 -0.001636094 -0.002124337 -0.005542557 12 1 0.000927265 0.001348039 0.000535202 13 1 -0.000277567 0.001150535 0.001098296 14 6 0.001051729 0.002111701 -0.005279705 15 1 -0.000880080 0.001030268 0.001488209 16 1 0.000590885 -0.001770875 -0.000971238 17 8 -0.000211603 0.003070779 0.007802146 18 16 -0.006439561 -0.001299138 -0.003506868 19 8 0.005115187 -0.002790800 0.003535024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007802146 RMS 0.002146399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005237605 RMS 0.001281563 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 12 ITU= 0 -1 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00611 0.01145 0.01224 0.01407 Eigenvalues --- 0.01574 0.01738 0.01954 0.02014 0.02437 Eigenvalues --- 0.02729 0.02814 0.02989 0.03051 0.04188 Eigenvalues --- 0.04910 0.05798 0.06349 0.07095 0.07840 Eigenvalues --- 0.08666 0.09434 0.10491 0.10869 0.11068 Eigenvalues --- 0.11075 0.12997 0.14366 0.15192 0.15629 Eigenvalues --- 0.15721 0.16610 0.23747 0.25052 0.25324 Eigenvalues --- 0.25524 0.25842 0.25974 0.27008 0.27499 Eigenvalues --- 0.27782 0.30788 0.31283 0.32713 0.41841 Eigenvalues --- 0.48561 0.52864 0.54100 0.54705 0.69916 Eigenvalues --- 1.58613 RFO step: Lambda=-3.05278556D-03 EMin= 1.38731177D-03 Quartic linear search produced a step of -0.00026. Iteration 1 RMS(Cart)= 0.06946692 RMS(Int)= 0.00530921 Iteration 2 RMS(Cart)= 0.00618493 RMS(Int)= 0.00177532 Iteration 3 RMS(Cart)= 0.00003647 RMS(Int)= 0.00177503 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00177503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66649 -0.00116 0.00000 -0.01195 -0.01155 2.65493 R2 2.65054 -0.00002 0.00000 0.00048 0.00014 2.65068 R3 2.80088 0.00114 0.00000 0.01796 0.01819 2.81907 R4 2.64523 0.00002 0.00000 0.00056 0.00028 2.64551 R5 2.82914 -0.00126 0.00000 0.00951 0.01014 2.83928 R6 2.64019 -0.00025 0.00000 -0.00057 -0.00024 2.63996 R7 2.05787 0.00011 0.00000 0.00061 0.00061 2.05848 R8 2.64560 -0.00046 0.00000 0.00369 0.00431 2.64991 R9 2.05626 0.00014 0.00000 0.00036 0.00036 2.05662 R10 2.63910 -0.00006 0.00000 0.00026 0.00055 2.63965 R11 2.05816 0.00011 0.00000 0.00076 0.00076 2.05892 R12 2.05581 0.00024 0.00000 -0.00024 -0.00024 2.05557 R13 2.09811 -0.00094 0.00000 0.00340 0.00340 2.10151 R14 2.09768 -0.00084 0.00000 -0.01137 -0.01136 2.08631 R15 2.73141 -0.00403 0.00001 -0.02062 -0.02012 2.71129 R16 2.08658 -0.00047 0.00000 0.00403 0.00403 2.09061 R17 2.08877 -0.00145 0.00000 -0.00764 -0.00764 2.08113 R18 3.50498 -0.00235 0.00000 0.00666 0.00533 3.51031 R19 3.18683 -0.00177 -0.00001 -0.08839 -0.08897 3.09786 R20 2.75879 -0.00524 -0.00001 0.01314 0.01314 2.77193 A1 2.08968 -0.00027 0.00000 0.00131 0.00166 2.09134 A2 2.06245 0.00041 0.00000 -0.01265 -0.01620 2.04625 A3 2.13040 -0.00015 0.00000 0.01082 0.01400 2.14440 A4 2.09281 0.00036 0.00000 0.00661 0.00663 2.09944 A5 2.07376 -0.00080 -0.00001 -0.00122 -0.00524 2.06852 A6 2.11644 0.00043 0.00000 -0.00449 -0.00168 2.11477 A7 2.09488 -0.00006 0.00000 -0.00436 -0.00506 2.08982 A8 2.09659 -0.00003 0.00000 0.00197 0.00230 2.09889 A9 2.09168 0.00009 0.00000 0.00247 0.00280 2.09447 A10 2.09558 -0.00015 0.00000 -0.00071 -0.00051 2.09508 A11 2.09367 0.00008 0.00000 0.00094 0.00083 2.09450 A12 2.09386 0.00007 0.00000 -0.00015 -0.00026 2.09360 A13 2.09990 -0.00002 0.00000 0.00148 0.00164 2.10154 A14 2.09200 0.00001 0.00000 -0.00106 -0.00114 2.09086 A15 2.09127 0.00001 0.00000 -0.00044 -0.00052 2.09075 A16 2.09281 0.00015 0.00000 -0.00289 -0.00373 2.08907 A17 2.09608 -0.00012 0.00000 0.00189 0.00229 2.09836 A18 2.09430 -0.00003 0.00000 0.00099 0.00140 2.09570 A19 1.95994 -0.00051 0.00000 -0.04448 -0.04486 1.91509 A20 1.98923 -0.00124 -0.00001 0.01801 0.02088 2.01011 A21 1.96910 -0.00100 0.00000 0.01064 0.00522 1.97432 A22 1.90061 0.00044 0.00000 0.01528 0.01514 1.91575 A23 1.84773 0.00080 -0.00001 0.01996 0.02391 1.87164 A24 1.78428 0.00187 0.00002 -0.01553 -0.01599 1.76829 A25 1.96325 -0.00054 0.00001 -0.02406 -0.02636 1.93690 A26 1.96237 0.00036 0.00000 0.02323 0.02514 1.98751 A27 1.86502 0.00140 0.00000 0.04853 0.04897 1.91398 A28 1.88073 -0.00072 0.00001 -0.02037 -0.02042 1.86031 A29 1.87318 0.00039 -0.00001 -0.00853 -0.00846 1.86472 A30 1.91729 -0.00091 0.00000 -0.02023 -0.02164 1.89565 A31 2.10977 0.00436 0.00001 0.09289 0.08859 2.19836 A32 1.75017 -0.00284 0.00000 -0.07037 -0.07445 1.67571 A33 1.87804 -0.00190 -0.00001 -0.01572 -0.01547 1.86256 A34 2.01072 -0.00174 0.00001 -0.00126 -0.00497 2.00575 D1 0.03878 -0.00068 0.00000 -0.04518 -0.04427 -0.00549 D2 -3.08306 -0.00045 0.00000 -0.09674 -0.09618 3.10394 D3 -3.14096 -0.00113 0.00001 -0.06002 -0.05728 3.08495 D4 0.02038 -0.00091 0.00001 -0.11158 -0.10919 -0.08880 D5 -0.03665 0.00032 0.00000 0.03091 0.03050 -0.00614 D6 3.10376 0.00008 0.00000 0.02065 0.02078 3.12455 D7 -3.13856 0.00078 0.00000 0.04689 0.04497 -3.09359 D8 0.00185 0.00054 0.00000 0.03663 0.03525 0.03710 D9 1.13288 0.00166 -0.00002 0.07535 0.07382 1.20670 D10 -3.02323 0.00059 0.00000 0.04799 0.04583 -2.97740 D11 -0.91838 0.00061 -0.00001 0.06883 0.06899 -0.84940 D12 -2.04780 0.00119 -0.00002 0.05991 0.06007 -1.98773 D13 0.07928 0.00012 0.00000 0.03254 0.03208 0.11136 D14 2.18412 0.00014 -0.00001 0.05338 0.05524 2.23936 D15 -0.01377 0.00059 0.00000 0.02779 0.02685 0.01308 D16 3.13658 0.00032 0.00000 0.01742 0.01703 -3.12957 D17 3.10757 0.00034 0.00000 0.08069 0.08012 -3.09549 D18 -0.02525 0.00007 0.00000 0.07031 0.07029 0.04504 D19 -1.22500 -0.00124 0.00001 -0.04824 -0.04583 -1.27084 D20 2.88643 -0.00042 0.00001 -0.04693 -0.04583 2.84060 D21 0.86149 -0.00129 0.00000 -0.04666 -0.04326 0.81823 D22 1.93662 -0.00101 0.00001 -0.10066 -0.09831 1.83831 D23 -0.23514 -0.00019 0.00001 -0.09934 -0.09831 -0.33345 D24 -2.26007 -0.00106 0.00000 -0.09908 -0.09574 -2.35581 D25 -0.01339 -0.00016 0.00000 0.00405 0.00436 -0.00903 D26 3.14094 -0.00022 0.00000 -0.00283 -0.00246 3.13848 D27 3.11946 0.00011 0.00000 0.01439 0.01416 3.13362 D28 -0.00939 0.00005 0.00000 0.00751 0.00734 -0.00206 D29 0.01558 -0.00020 0.00000 -0.01861 -0.01820 -0.00262 D30 -3.12026 -0.00001 0.00000 -0.01433 -0.01440 -3.13466 D31 -3.13875 -0.00014 0.00000 -0.01172 -0.01137 3.13306 D32 0.00859 0.00005 0.00000 -0.00744 -0.00757 0.00101 D33 0.00961 0.00011 0.00000 0.00091 0.00060 0.01021 D34 -3.13080 0.00036 0.00000 0.01116 0.01030 -3.12050 D35 -3.13773 -0.00008 0.00000 -0.00337 -0.00320 -3.14093 D36 0.00505 0.00016 0.00000 0.00688 0.00650 0.01155 D37 -0.67128 -0.00039 -0.00001 0.18142 0.18540 -0.48588 D38 1.47893 -0.00109 -0.00002 0.14624 0.14902 1.62795 D39 -2.81524 0.00045 -0.00001 0.16400 0.16773 -2.64751 D40 0.93479 -0.00174 0.00000 0.06057 0.05578 0.99057 D41 -1.17306 0.00233 -0.00001 0.10186 0.09898 -1.07408 D42 -1.17486 -0.00208 -0.00001 0.06709 0.06486 -1.11000 D43 3.00048 0.00199 -0.00001 0.10838 0.10806 3.10853 D44 3.06818 -0.00097 -0.00001 0.10690 0.10442 -3.11058 D45 0.96033 0.00310 -0.00001 0.14819 0.14762 1.10795 D46 -0.17431 0.00096 0.00001 -0.16770 -0.16826 -0.34258 D47 1.83550 -0.00374 0.00000 -0.22941 -0.23057 1.60493 Item Value Threshold Converged? Maximum Force 0.005238 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.282740 0.001800 NO RMS Displacement 0.071919 0.001200 NO Predicted change in Energy=-2.063493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.711223 -0.763345 0.204082 2 6 0 -4.455277 -1.040785 -0.361124 3 6 0 -3.372584 -0.183630 -0.131110 4 6 0 -3.540533 0.943401 0.677111 5 6 0 -4.792265 1.219085 1.245908 6 6 0 -5.878715 0.374083 1.007643 7 1 0 -2.401862 -0.393190 -0.578721 8 1 0 -2.701069 1.611116 0.861192 9 1 0 -4.920460 2.102677 1.870343 10 1 0 -6.852038 0.603766 1.435556 11 6 0 -4.296327 -2.292772 -1.176427 12 1 0 -4.293950 -3.179754 -0.505634 13 1 0 -3.407522 -2.317256 -1.830880 14 6 0 -6.834838 -1.680355 -0.145211 15 1 0 -6.687620 -2.678150 0.309362 16 1 0 -7.821484 -1.324419 0.190450 17 8 0 -5.352483 -2.482782 -2.128765 18 16 0 -6.889061 -1.929914 -1.985148 19 8 0 -7.130205 -0.612204 -2.582742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404931 0.000000 3 C 2.432623 1.399945 0.000000 4 C 2.801541 2.419025 1.397006 0.000000 5 C 2.420726 2.793408 2.424723 1.402271 0.000000 6 C 1.402678 2.429311 2.808647 2.429088 1.396844 7 H 3.420769 2.164080 1.089299 2.158741 3.412144 8 H 3.889844 3.406448 2.157941 1.088315 2.162127 9 H 3.408198 3.882936 3.410122 2.161463 1.089536 10 H 2.164943 3.417173 3.896284 3.414184 2.158066 11 C 2.499377 1.502483 2.528728 3.805213 4.294974 12 H 2.889878 2.149906 3.156888 4.355104 4.760883 13 H 3.444234 2.210736 2.728149 4.115774 4.887724 14 C 1.491786 2.473455 3.771947 4.291008 3.809734 15 H 2.151956 2.848486 4.172063 4.811967 4.433727 16 H 2.183619 3.422868 4.604075 4.868920 4.093845 17 O 2.920160 2.451303 3.632729 4.784854 5.040445 18 S 2.746073 3.057990 4.341955 5.153270 4.975185 19 O 3.130934 3.503499 4.507093 5.092376 4.845425 6 7 8 9 10 6 C 0.000000 7 H 3.897918 0.000000 8 H 3.413083 2.485985 0.000000 9 H 2.156512 4.309363 2.487109 0.000000 10 H 1.087759 4.985509 4.309894 2.483298 0.000000 11 C 3.792918 2.748574 4.683704 5.384452 4.663051 12 H 4.175074 3.369017 5.230480 5.825964 4.962566 13 H 4.626804 2.506249 4.814399 5.960188 5.573748 14 C 2.542432 4.636378 5.379097 4.694533 2.777828 15 H 3.233890 4.937353 5.881744 5.330649 3.473660 16 H 2.706854 5.552577 5.940194 4.794055 2.491587 17 O 4.275004 3.933852 5.721000 6.099668 4.947710 18 S 3.909731 4.947171 6.178982 5.916248 4.257008 19 O 3.928086 5.140165 6.034989 5.664232 4.207455 11 12 13 14 15 11 C 0.000000 12 H 1.112073 0.000000 13 H 1.104030 1.812715 0.000000 14 C 2.807579 2.972241 3.872160 0.000000 15 H 2.841544 2.577884 3.933183 1.106302 0.000000 16 H 3.902921 4.046022 4.955256 1.101285 1.769852 17 O 1.434753 2.059324 1.974590 2.603028 2.786616 18 S 2.740067 3.238157 3.506415 1.857576 2.421820 19 O 3.582303 4.353279 4.163036 2.677639 3.581659 16 17 18 19 16 H 0.000000 17 O 3.580019 0.000000 18 S 2.443208 1.639317 0.000000 19 O 2.945456 2.620201 1.466843 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 -0.525711 -0.536570 0.543908 2 6 0 -0.677672 0.817750 0.202507 3 6 0 -1.886797 1.280205 -0.330407 4 6 0 -2.950531 0.392178 -0.507903 5 6 0 -2.802030 -0.958913 -0.163136 6 6 0 -1.592757 -1.427389 0.355864 7 1 0 -2.000333 2.328098 -0.605365 8 1 0 -3.893402 0.747602 -0.919118 9 1 0 -3.632088 -1.649376 -0.309261 10 1 0 -1.477123 -2.480353 0.603080 11 6 0 0.467099 1.755692 0.461774 12 1 0 0.557240 1.945072 1.553890 13 1 0 0.419559 2.715928 -0.080968 14 6 0 0.813926 -0.970489 1.036362 15 1 0 1.026137 -0.543781 2.034756 16 1 0 0.921582 -2.062340 1.131750 17 8 0 1.729374 1.241344 0.013861 18 16 0 2.134508 -0.342356 -0.109109 19 8 0 1.877269 -0.946087 -1.420965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9584754 0.7825790 0.6576335 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3172687419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.012585 -0.001005 0.007007 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.746569058922E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008767866 -0.002172970 -0.004758287 2 6 0.005788892 -0.003817433 -0.002143992 3 6 -0.000075977 0.000766072 0.000954302 4 6 -0.001516564 -0.000077239 0.000432142 5 6 0.001001428 -0.000596578 -0.000669739 6 6 0.000218101 -0.000166047 -0.000439338 7 1 -0.000350032 0.000096860 -0.000077547 8 1 -0.000167078 0.000000746 -0.000033981 9 1 0.000098482 -0.000205011 -0.000065803 10 1 -0.000077936 -0.000203357 -0.000013038 11 6 -0.000909139 0.004039353 0.001797633 12 1 -0.000665104 -0.000436671 -0.002693706 13 1 0.003570920 0.002034677 0.001236230 14 6 -0.001974404 0.000833337 0.000940383 15 1 -0.000736326 0.000715489 0.000947848 16 1 0.000964560 0.001725971 0.001219002 17 8 0.009177258 -0.009605595 -0.006294368 18 16 -0.007831436 0.015495114 0.005871894 19 8 0.002252221 -0.008426720 0.003790364 ------------------------------------------------------------------- Cartesian Forces: Max 0.015495114 RMS 0.003896098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012670554 RMS 0.002593402 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 13 12 DE= 1.99D-04 DEPred=-2.06D-03 R=-9.62D-02 Trust test=-9.62D-02 RLast= 5.99D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51869. Iteration 1 RMS(Cart)= 0.03715653 RMS(Int)= 0.00161287 Iteration 2 RMS(Cart)= 0.00144606 RMS(Int)= 0.00044391 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00044390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65493 0.00631 0.00599 0.00000 0.00587 2.66080 R2 2.65068 -0.00091 -0.00007 0.00000 0.00002 2.65070 R3 2.81907 -0.00694 -0.00943 0.00000 -0.00954 2.80952 R4 2.64551 0.00013 -0.00014 0.00000 -0.00007 2.64544 R5 2.83928 -0.00145 -0.00526 0.00000 -0.00541 2.83387 R6 2.63996 -0.00051 0.00012 0.00000 0.00004 2.64000 R7 2.05848 -0.00030 -0.00032 0.00000 -0.00032 2.05816 R8 2.64991 -0.00193 -0.00224 0.00000 -0.00240 2.64751 R9 2.05662 -0.00013 -0.00019 0.00000 -0.00019 2.05643 R10 2.63965 -0.00082 -0.00029 0.00000 -0.00036 2.63929 R11 2.05892 -0.00022 -0.00040 0.00000 -0.00040 2.05853 R12 2.05557 0.00002 0.00013 0.00000 0.00013 2.05569 R13 2.10151 -0.00128 -0.00176 0.00000 -0.00176 2.09975 R14 2.08631 0.00210 0.00589 0.00000 0.00589 2.09221 R15 2.71129 0.00228 0.01044 0.00000 0.01036 2.72165 R16 2.09061 -0.00035 -0.00209 0.00000 -0.00209 2.08852 R17 2.08113 0.00007 0.00396 0.00000 0.00396 2.08509 R18 3.51031 -0.00454 -0.00276 0.00000 -0.00246 3.50785 R19 3.09786 0.01267 0.04615 0.00000 0.04635 3.14421 R20 2.77193 -0.00948 -0.00681 0.00000 -0.00681 2.76512 A1 2.09134 -0.00078 -0.00086 0.00000 -0.00095 2.09039 A2 2.04625 0.00441 0.00840 0.00000 0.00930 2.05555 A3 2.14440 -0.00359 -0.00726 0.00000 -0.00807 2.13633 A4 2.09944 -0.00181 -0.00344 0.00000 -0.00346 2.09598 A5 2.06852 0.00257 0.00272 0.00000 0.00371 2.07223 A6 2.11477 -0.00074 0.00087 0.00000 0.00019 2.11496 A7 2.08982 0.00072 0.00263 0.00000 0.00281 2.09263 A8 2.09889 -0.00045 -0.00119 0.00000 -0.00128 2.09761 A9 2.09447 -0.00027 -0.00145 0.00000 -0.00154 2.09293 A10 2.09508 0.00065 0.00026 0.00000 0.00021 2.09528 A11 2.09450 -0.00024 -0.00043 0.00000 -0.00040 2.09410 A12 2.09360 -0.00041 0.00014 0.00000 0.00017 2.09376 A13 2.10154 0.00049 -0.00085 0.00000 -0.00089 2.10064 A14 2.09086 -0.00030 0.00059 0.00000 0.00061 2.09148 A15 2.09075 -0.00019 0.00027 0.00000 0.00029 2.09104 A16 2.08907 0.00074 0.00194 0.00000 0.00215 2.09123 A17 2.09836 -0.00058 -0.00119 0.00000 -0.00129 2.09708 A18 2.09570 -0.00015 -0.00072 0.00000 -0.00083 2.09487 A19 1.91509 0.00215 0.02327 0.00000 0.02338 1.93847 A20 2.01011 -0.00252 -0.01083 0.00000 -0.01158 1.99853 A21 1.97432 -0.00128 -0.00271 0.00000 -0.00136 1.97296 A22 1.91575 -0.00013 -0.00785 0.00000 -0.00782 1.90793 A23 1.87164 -0.00148 -0.01240 0.00000 -0.01337 1.85826 A24 1.76829 0.00325 0.00830 0.00000 0.00840 1.77669 A25 1.93690 0.00123 0.01367 0.00000 0.01427 1.95116 A26 1.98751 -0.00003 -0.01304 0.00000 -0.01351 1.97400 A27 1.91398 -0.00587 -0.02540 0.00000 -0.02557 1.88842 A28 1.86031 -0.00065 0.01059 0.00000 0.01060 1.87091 A29 1.86472 0.00206 0.00439 0.00000 0.00437 1.86909 A30 1.89565 0.00364 0.01123 0.00000 0.01162 1.90727 A31 2.19836 -0.00759 -0.04595 0.00000 -0.04502 2.15334 A32 1.67571 0.00809 0.03862 0.00000 0.03970 1.71541 A33 1.86256 -0.00141 0.00803 0.00000 0.00795 1.87052 A34 2.00575 -0.00316 0.00258 0.00000 0.00350 2.00925 D1 -0.00549 0.00052 0.02296 0.00000 0.02275 0.01726 D2 3.10394 0.00108 0.04989 0.00000 0.04975 -3.12949 D3 3.08495 0.00112 0.02971 0.00000 0.02905 3.11399 D4 -0.08880 0.00168 0.05663 0.00000 0.05605 -0.03275 D5 -0.00614 -0.00032 -0.01582 0.00000 -0.01573 -0.02187 D6 3.12455 0.00014 -0.01078 0.00000 -0.01081 3.11373 D7 -3.09359 -0.00121 -0.02333 0.00000 -0.02287 -3.11645 D8 0.03710 -0.00075 -0.01829 0.00000 -0.01795 0.01915 D9 1.20670 0.00001 -0.03829 0.00000 -0.03793 1.16878 D10 -2.97740 0.00004 -0.02377 0.00000 -0.02323 -3.00062 D11 -0.84940 0.00038 -0.03578 0.00000 -0.03583 -0.88523 D12 -1.98773 0.00073 -0.03116 0.00000 -0.03121 -2.01893 D13 0.11136 0.00077 -0.01664 0.00000 -0.01651 0.09485 D14 2.23936 0.00110 -0.02865 0.00000 -0.02912 2.21025 D15 0.01308 -0.00036 -0.01393 0.00000 -0.01370 -0.00062 D16 -3.12957 0.00012 -0.00883 0.00000 -0.00873 -3.13831 D17 -3.09549 -0.00099 -0.04156 0.00000 -0.04144 -3.13693 D18 0.04504 -0.00052 -0.03646 0.00000 -0.03647 0.00857 D19 -1.27084 0.00068 0.02377 0.00000 0.02318 -1.24765 D20 2.84060 0.00101 0.02377 0.00000 0.02350 2.86409 D21 0.81823 -0.00054 0.02244 0.00000 0.02160 0.83984 D22 1.83831 0.00122 0.05099 0.00000 0.05042 1.88873 D23 -0.33345 0.00155 0.05099 0.00000 0.05074 -0.28271 D24 -2.35581 0.00000 0.04966 0.00000 0.04884 -2.30697 D25 -0.00903 0.00000 -0.00226 0.00000 -0.00234 -0.01137 D26 3.13848 0.00019 0.00128 0.00000 0.00118 3.13967 D27 3.13362 -0.00048 -0.00734 0.00000 -0.00730 3.12632 D28 -0.00206 -0.00029 -0.00381 0.00000 -0.00377 -0.00582 D29 -0.00262 0.00018 0.00944 0.00000 0.00934 0.00673 D30 -3.13466 -0.00002 0.00747 0.00000 0.00749 -3.12717 D31 3.13306 -0.00001 0.00590 0.00000 0.00581 3.13887 D32 0.00101 -0.00021 0.00393 0.00000 0.00396 0.00497 D33 0.01021 -0.00001 -0.00031 0.00000 -0.00023 0.00997 D34 -3.12050 -0.00047 -0.00534 0.00000 -0.00514 -3.12564 D35 -3.14093 0.00019 0.00166 0.00000 0.00162 -3.13931 D36 0.01155 -0.00028 -0.00337 0.00000 -0.00328 0.00827 D37 -0.48588 0.00123 -0.09617 0.00000 -0.09722 -0.58310 D38 1.62795 0.00211 -0.07729 0.00000 -0.07801 1.54993 D39 -2.64751 0.00284 -0.08700 0.00000 -0.08795 -2.73547 D40 0.99057 -0.00060 -0.02893 0.00000 -0.02773 0.96284 D41 -1.07408 0.00000 -0.05134 0.00000 -0.05061 -1.12469 D42 -1.11000 0.00000 -0.03364 0.00000 -0.03308 -1.14308 D43 3.10853 0.00059 -0.05605 0.00000 -0.05596 3.05257 D44 -3.11058 -0.00207 -0.05416 0.00000 -0.05355 3.11905 D45 1.10795 -0.00147 -0.07657 0.00000 -0.07643 1.03152 D46 -0.34258 -0.00116 0.08728 0.00000 0.08750 -0.25508 D47 1.60493 0.00066 0.11960 0.00000 0.11994 1.72486 Item Value Threshold Converged? Maximum Force 0.012671 0.000450 NO RMS Force 0.002593 0.000300 NO Maximum Displacement 0.147990 0.001800 NO RMS Displacement 0.037248 0.001200 NO Predicted change in Energy=-8.269230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.708725 -0.770726 0.202359 2 6 0 -4.445332 -1.056067 -0.349897 3 6 0 -3.363623 -0.201476 -0.106339 4 6 0 -3.539377 0.936108 0.685301 5 6 0 -4.799437 1.228576 1.223369 6 6 0 -5.884385 0.383443 0.979899 7 1 0 -2.386446 -0.419083 -0.535270 8 1 0 -2.699028 1.600399 0.876994 9 1 0 -4.935570 2.123731 1.829006 10 1 0 -6.863756 0.623558 1.387996 11 6 0 -4.287583 -2.287951 -1.190395 12 1 0 -4.329590 -3.205820 -0.565589 13 1 0 -3.369415 -2.307551 -1.808750 14 6 0 -6.829554 -1.693238 -0.118730 15 1 0 -6.678070 -2.693464 0.326310 16 1 0 -7.808146 -1.324461 0.233146 17 8 0 -5.317341 -2.425495 -2.187870 18 16 0 -6.885620 -1.918387 -1.960446 19 8 0 -7.208518 -0.616522 -2.545209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408037 0.000000 3 C 2.432868 1.399908 0.000000 4 C 2.802247 2.420981 1.397025 0.000000 5 C 2.422080 2.796453 2.423785 1.401002 0.000000 6 C 1.402687 2.431342 2.806473 2.427198 1.396653 7 H 3.421300 2.163129 1.089132 2.157680 3.410295 8 H 3.890456 3.407587 2.157634 1.088217 2.161006 9 H 3.409051 3.885751 3.409277 2.160525 1.089326 10 H 2.164222 3.419091 3.894182 3.412179 2.157444 11 C 2.502275 1.499620 2.526313 3.804287 4.295836 12 H 2.901972 2.163645 3.189058 4.398264 4.804684 13 H 3.446558 2.202739 2.708097 4.095179 4.872668 14 C 1.486736 2.478697 3.773353 4.287796 3.802578 15 H 2.156829 2.850165 4.169262 4.811866 4.440312 16 H 2.171436 3.423520 4.596752 4.851495 4.068276 17 O 2.933366 2.452321 3.618846 4.766198 5.025635 18 S 2.716603 3.048355 4.334739 5.132783 4.938847 19 O 3.134053 3.556373 4.572042 5.129274 4.838413 6 7 8 9 10 6 C 0.000000 7 H 3.895558 0.000000 8 H 3.411462 2.484050 0.000000 9 H 2.156347 4.307405 2.486428 0.000000 10 H 1.087826 4.983208 4.308167 2.482521 0.000000 11 C 3.794246 2.745211 4.681546 5.385128 4.664938 12 H 4.205798 3.397445 5.276317 5.874130 4.990253 13 H 4.619858 2.480785 4.789020 5.943262 5.569650 14 C 2.532378 4.640926 5.375943 4.685093 2.763863 15 H 3.244144 4.932866 5.879905 5.338517 3.487734 16 H 2.678700 5.550226 5.922198 4.763243 2.453636 17 O 4.271585 3.917515 5.697085 6.080830 4.947216 18 S 3.866074 4.951930 6.161207 5.873785 4.204049 19 O 3.896106 5.227927 6.079615 5.639950 4.138449 11 12 13 14 15 11 C 0.000000 12 H 1.111140 0.000000 13 H 1.107149 1.809495 0.000000 14 C 2.822014 2.955911 3.899501 0.000000 15 H 2.859940 2.563854 3.956590 1.105196 0.000000 16 H 3.917798 4.034580 4.983787 1.103383 1.777616 17 O 1.440234 2.053376 1.987978 2.665395 2.871322 18 S 2.734840 3.183771 3.540926 1.856274 2.423443 19 O 3.627817 4.348745 4.259185 2.681554 3.583390 16 17 18 19 16 H 0.000000 17 O 3.643858 0.000000 18 S 2.452682 1.663845 0.000000 19 O 2.929162 2.641331 1.463237 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 -0.514289 -0.529103 0.549811 2 6 0 -0.685259 0.828310 0.216992 3 6 0 -1.904357 1.274328 -0.307042 4 6 0 -2.951726 0.370247 -0.500264 5 6 0 -2.777783 -0.983203 -0.182895 6 6 0 -1.562402 -1.436222 0.335045 7 1 0 -2.037248 2.323384 -0.567869 8 1 0 -3.900570 0.715806 -0.905850 9 1 0 -3.592351 -1.687462 -0.347611 10 1 0 -1.428219 -2.490821 0.565656 11 6 0 0.455967 1.774870 0.441682 12 1 0 0.613609 1.960199 1.525856 13 1 0 0.359550 2.743793 -0.085264 14 6 0 0.812768 -0.953357 1.068764 15 1 0 1.025495 -0.513334 2.060019 16 1 0 0.908084 -2.047898 1.170498 17 8 0 1.707002 1.282180 -0.074499 18 16 0 2.116937 -0.330232 -0.095974 19 8 0 1.910892 -1.006577 -1.377053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9362459 0.7891813 0.6570746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0746106822 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005466 -0.000534 0.003608 Ang= -0.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007129 0.000458 -0.003404 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.756039868794E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003506714 -0.001247035 -0.002167470 2 6 0.002709668 -0.001911010 -0.001068616 3 6 -0.000134102 0.000654224 0.000387703 4 6 -0.000872783 -0.000137134 0.000211275 5 6 0.000560075 -0.000379682 -0.000438523 6 6 0.000495032 -0.000425821 0.000302836 7 1 -0.000133273 0.000045486 -0.000134306 8 1 -0.000012958 0.000037211 0.000014433 9 1 0.000039610 -0.000053316 0.000019859 10 1 -0.000156584 -0.000105657 0.000060540 11 6 -0.001513141 0.000596124 -0.001768398 12 1 0.000230775 0.000597261 -0.001019201 13 1 0.001522756 0.001503775 0.001192713 14 6 -0.000093354 0.001299688 -0.002628632 15 1 -0.000778970 0.000911704 0.001234771 16 1 0.000783333 -0.000118655 0.000010255 17 8 0.003858623 -0.002163246 0.000733608 18 16 -0.006942611 0.006511980 0.001296146 19 8 0.003944618 -0.005615896 0.003761007 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942611 RMS 0.002019282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007370060 RMS 0.001293352 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 13 12 14 ITU= 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00612 0.01144 0.01223 0.01400 Eigenvalues --- 0.01472 0.01736 0.01915 0.02289 0.02410 Eigenvalues --- 0.02696 0.02742 0.02826 0.02989 0.04342 Eigenvalues --- 0.04918 0.06183 0.06729 0.07235 0.07850 Eigenvalues --- 0.09214 0.09523 0.10868 0.10998 0.11071 Eigenvalues --- 0.11306 0.13307 0.14477 0.15219 0.15669 Eigenvalues --- 0.16425 0.17205 0.23756 0.25050 0.25223 Eigenvalues --- 0.25507 0.25939 0.25981 0.27119 0.27499 Eigenvalues --- 0.28200 0.30752 0.32415 0.33470 0.41255 Eigenvalues --- 0.48731 0.52855 0.54104 0.54735 0.69899 Eigenvalues --- 1.56323 RFO step: Lambda=-1.56263268D-03 EMin= 2.95403325D-03 Quartic linear search produced a step of 0.00065. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.02600913 RMS(Int)= 0.00054518 Iteration 2 RMS(Cart)= 0.00055453 RMS(Int)= 0.00013278 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66080 0.00224 0.00000 -0.00615 -0.00631 2.65450 R2 2.65070 -0.00043 0.00000 0.00322 0.00321 2.65391 R3 2.80952 -0.00273 0.00001 -0.00910 -0.00904 2.80049 R4 2.64544 0.00009 0.00000 0.00288 0.00285 2.64830 R5 2.83387 -0.00149 0.00000 -0.00849 -0.00866 2.82521 R6 2.64000 -0.00036 0.00000 -0.00129 -0.00128 2.63871 R7 2.05816 -0.00008 0.00000 -0.00033 -0.00033 2.05783 R8 2.64751 -0.00104 0.00000 -0.00072 -0.00069 2.64682 R9 2.05643 0.00002 0.00000 -0.00031 -0.00031 2.05612 R10 2.63929 -0.00040 0.00000 -0.00129 -0.00126 2.63803 R11 2.05853 -0.00004 0.00000 -0.00076 -0.00076 2.05777 R12 2.05569 0.00014 0.00000 0.00030 0.00030 2.05599 R13 2.09975 -0.00108 0.00000 -0.00189 -0.00189 2.09786 R14 2.09221 0.00057 0.00000 0.00218 0.00218 2.09439 R15 2.72165 -0.00100 -0.00001 -0.02473 -0.02480 2.69685 R16 2.08852 -0.00043 0.00000 0.00463 0.00464 2.09315 R17 2.08509 -0.00073 0.00000 0.00112 0.00112 2.08621 R18 3.50785 -0.00370 0.00000 0.00839 0.00854 3.51639 R19 3.14421 0.00454 -0.00003 0.06811 0.06819 3.21240 R20 2.76512 -0.00737 0.00000 -0.02605 -0.02605 2.73907 A1 2.09039 -0.00048 0.00000 -0.00187 -0.00191 2.08848 A2 2.05555 0.00215 0.00000 0.01245 0.01236 2.06791 A3 2.13633 -0.00166 0.00000 -0.01049 -0.01036 2.12597 A4 2.09598 -0.00060 0.00000 -0.00080 -0.00075 2.09523 A5 2.07223 0.00057 0.00000 0.01048 0.01018 2.08241 A6 2.11496 0.00002 0.00000 -0.00971 -0.00947 2.10549 A7 2.09263 0.00025 0.00000 0.00274 0.00266 2.09529 A8 2.09761 -0.00020 0.00000 -0.00189 -0.00185 2.09576 A9 2.09293 -0.00005 0.00000 -0.00085 -0.00081 2.09213 A10 2.09528 0.00023 0.00000 -0.00140 -0.00142 2.09386 A11 2.09410 -0.00007 0.00000 0.00067 0.00069 2.09479 A12 2.09376 -0.00015 0.00000 0.00073 0.00074 2.09451 A13 2.10064 0.00022 0.00000 -0.00188 -0.00189 2.09876 A14 2.09148 -0.00013 0.00000 0.00100 0.00100 2.09248 A15 2.09104 -0.00009 0.00000 0.00087 0.00087 2.09191 A16 2.09123 0.00038 0.00000 0.00344 0.00339 2.09462 A17 2.09708 -0.00031 0.00000 -0.00190 -0.00187 2.09521 A18 2.09487 -0.00007 0.00000 -0.00156 -0.00153 2.09333 A19 1.93847 0.00065 -0.00001 0.00891 0.00890 1.94736 A20 1.99853 -0.00173 0.00001 -0.01604 -0.01596 1.98257 A21 1.97296 -0.00114 0.00000 0.00749 0.00721 1.98017 A22 1.90793 0.00017 0.00000 -0.00905 -0.00908 1.89885 A23 1.85826 -0.00014 0.00001 -0.00109 -0.00118 1.85709 A24 1.77669 0.00237 0.00000 0.01013 0.01037 1.78707 A25 1.95116 0.00022 -0.00001 0.00747 0.00770 1.95886 A26 1.97400 0.00017 0.00001 0.00150 0.00118 1.97517 A27 1.88842 -0.00185 0.00002 0.01811 0.01785 1.90627 A28 1.87091 -0.00065 -0.00001 -0.02005 -0.02003 1.85088 A29 1.86909 0.00119 0.00000 -0.02215 -0.02216 1.84694 A30 1.90727 0.00104 -0.00001 0.01381 0.01370 1.92097 A31 2.15334 -0.00101 0.00003 0.01230 0.01207 2.16542 A32 1.71541 0.00213 -0.00002 -0.01633 -0.01648 1.69893 A33 1.87052 -0.00175 0.00000 0.00658 0.00598 1.87649 A34 2.00925 -0.00251 0.00000 -0.04197 -0.04193 1.96732 D1 0.01726 -0.00008 -0.00001 -0.01916 -0.01918 -0.00193 D2 -3.12949 0.00028 -0.00003 -0.02475 -0.02478 3.12892 D3 3.11399 0.00004 -0.00002 -0.01702 -0.01711 3.09688 D4 -0.03275 0.00040 -0.00003 -0.02261 -0.02270 -0.05546 D5 -0.02187 0.00001 0.00001 0.01071 0.01073 -0.01114 D6 3.11373 0.00012 0.00001 0.00866 0.00865 3.12238 D7 -3.11645 -0.00022 0.00001 0.00784 0.00797 -3.10849 D8 0.01915 -0.00011 0.00001 0.00579 0.00589 0.02504 D9 1.16878 0.00085 0.00002 0.01864 0.01878 1.18756 D10 -3.00062 0.00027 0.00001 -0.00094 -0.00085 -3.00147 D11 -0.88523 0.00041 0.00002 0.03011 0.03022 -0.85501 D12 -2.01893 0.00101 0.00002 0.02111 0.02115 -1.99778 D13 0.09485 0.00044 0.00001 0.00152 0.00152 0.09638 D14 2.21025 0.00057 0.00002 0.03257 0.03259 2.24284 D15 -0.00062 0.00010 0.00001 0.01415 0.01422 0.01360 D16 -3.13831 0.00020 0.00001 0.01420 0.01425 -3.12406 D17 -3.13693 -0.00027 0.00002 0.01981 0.01983 -3.11710 D18 0.00857 -0.00017 0.00002 0.01986 0.01986 0.02842 D19 -1.24765 -0.00027 -0.00001 -0.02665 -0.02673 -1.27438 D20 2.86409 0.00031 -0.00001 -0.00923 -0.00939 2.85471 D21 0.83984 -0.00076 -0.00001 -0.01661 -0.01682 0.82302 D22 1.88873 0.00009 -0.00003 -0.03227 -0.03233 1.85640 D23 -0.28271 0.00067 -0.00003 -0.01485 -0.01499 -0.29770 D24 -2.30697 -0.00040 -0.00003 -0.02223 -0.02242 -2.32939 D25 -0.01137 -0.00006 0.00000 -0.00080 -0.00081 -0.01219 D26 3.13967 -0.00001 0.00000 -0.00166 -0.00167 3.13800 D27 3.12632 -0.00016 0.00000 -0.00085 -0.00084 3.12548 D28 -0.00582 -0.00010 0.00000 -0.00171 -0.00170 -0.00752 D29 0.00673 0.00000 -0.00001 -0.00764 -0.00765 -0.00093 D30 -3.12717 -0.00002 0.00000 -0.00545 -0.00544 -3.13261 D31 3.13887 -0.00006 0.00000 -0.00678 -0.00680 3.13207 D32 0.00497 -0.00007 0.00000 -0.00459 -0.00458 0.00039 D33 0.00997 0.00004 0.00000 0.00261 0.00264 0.01261 D34 -3.12564 -0.00007 0.00000 0.00466 0.00471 -3.12092 D35 -3.13931 0.00006 0.00000 0.00042 0.00043 -3.13888 D36 0.00827 -0.00005 0.00000 0.00247 0.00250 0.01077 D37 -0.58310 0.00053 0.00006 0.03884 0.03896 -0.54413 D38 1.54993 0.00055 0.00005 0.05385 0.05382 1.60375 D39 -2.73547 0.00169 0.00005 0.04771 0.04770 -2.68777 D40 0.96284 -0.00119 0.00002 -0.02327 -0.02322 0.93962 D41 -1.12469 0.00124 0.00003 0.02786 0.02787 -1.09682 D42 -1.14308 -0.00110 0.00002 -0.02965 -0.02948 -1.17256 D43 3.05257 0.00133 0.00003 0.02148 0.02161 3.07418 D44 3.11905 -0.00151 0.00003 -0.00122 -0.00100 3.11805 D45 1.03152 0.00093 0.00005 0.04991 0.05009 1.08161 D46 -0.25508 -0.00010 -0.00005 -0.01449 -0.01472 -0.26980 D47 1.72486 -0.00182 -0.00007 -0.03142 -0.03091 1.69395 Item Value Threshold Converged? Maximum Force 0.007370 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.086402 0.001800 NO RMS Displacement 0.025963 0.001200 NO Predicted change in Energy=-7.264892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.713183 -0.769409 0.197400 2 6 0 -4.454449 -1.054151 -0.357297 3 6 0 -3.372353 -0.196011 -0.119312 4 6 0 -3.539781 0.934588 0.682872 5 6 0 -4.793805 1.219059 1.238108 6 6 0 -5.879382 0.376622 0.991940 7 1 0 -2.400382 -0.407467 -0.562463 8 1 0 -2.698494 1.598709 0.870066 9 1 0 -4.924934 2.105628 1.856617 10 1 0 -6.855705 0.612804 1.409930 11 6 0 -4.282290 -2.284896 -1.188415 12 1 0 -4.285179 -3.202819 -0.564060 13 1 0 -3.363086 -2.277045 -1.807556 14 6 0 -6.846674 -1.668529 -0.123491 15 1 0 -6.723792 -2.674114 0.324377 16 1 0 -7.817970 -1.289463 0.239351 17 8 0 -5.308034 -2.458718 -2.165288 18 16 0 -6.913421 -1.937386 -1.963549 19 8 0 -7.166603 -0.651827 -2.583345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404699 0.000000 3 C 2.430756 1.401417 0.000000 4 C 2.804098 2.423561 1.396347 0.000000 5 C 2.425352 2.797849 2.421887 1.400638 0.000000 6 C 1.404386 2.428576 2.801425 2.424991 1.395986 7 H 3.418047 2.163211 1.088955 2.156432 3.408242 8 H 3.892147 3.409906 2.157308 1.088054 2.160999 9 H 3.411770 3.886769 3.407689 2.160477 1.088923 10 H 2.164740 3.415825 3.889281 3.409914 2.156038 11 C 2.502926 1.495035 2.516825 3.797119 4.292710 12 H 2.922414 2.165220 3.173633 4.385042 4.802032 13 H 3.437407 2.188560 2.679730 4.067928 4.852398 14 C 1.481955 2.480900 3.773490 4.285088 3.795575 15 H 2.159944 2.870345 4.191658 4.825886 4.440332 16 H 2.168489 3.424125 4.592143 4.842108 4.054105 17 O 2.932611 2.443409 3.612855 4.770038 5.037219 18 S 2.733943 3.067034 4.355773 5.160739 4.970566 19 O 3.139872 3.531704 4.547038 5.132127 4.871744 6 7 8 9 10 6 C 0.000000 7 H 3.890295 0.000000 8 H 3.409750 2.483093 0.000000 9 H 2.155946 4.305920 2.487425 0.000000 10 H 1.087982 4.978071 4.306491 2.481115 0.000000 11 C 3.793194 2.730959 4.672060 5.381627 4.665890 12 H 4.216042 3.371418 5.256326 5.869291 5.006318 13 H 4.605525 2.443845 4.757395 5.922276 5.558942 14 C 2.522396 4.642465 5.373025 4.675273 2.748808 15 H 3.235067 4.961456 5.895576 5.331940 3.464053 16 H 2.664648 5.547168 5.911715 4.744665 2.432042 17 O 4.281784 3.902707 5.699630 6.095551 4.961020 18 S 3.893429 4.967013 6.188615 5.907090 4.229322 19 O 3.936661 5.182715 6.079059 5.686994 4.200261 11 12 13 14 15 11 C 0.000000 12 H 1.110140 0.000000 13 H 1.108302 1.803772 0.000000 14 C 2.844298 3.018178 3.916854 0.000000 15 H 2.898441 2.648713 3.999643 1.107649 0.000000 16 H 3.940867 4.097195 5.001113 1.103975 1.766838 17 O 1.427110 2.040551 1.985900 2.675957 2.872142 18 S 2.764859 3.235358 3.569955 1.860794 2.411086 19 O 3.596109 4.345995 4.208316 2.680842 3.569394 16 17 18 19 16 H 0.000000 17 O 3.667318 0.000000 18 S 2.467951 1.699927 0.000000 19 O 2.966221 2.625625 1.449452 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 -0.516957 -0.540189 0.535163 2 6 0 -0.682069 0.818209 0.217873 3 6 0 -1.899354 1.273408 -0.306514 4 6 0 -2.955345 0.380349 -0.499167 5 6 0 -2.792932 -0.974143 -0.181743 6 6 0 -1.577669 -1.436595 0.326244 7 1 0 -2.022437 2.323324 -0.567955 8 1 0 -3.901344 0.734905 -0.903195 9 1 0 -3.614529 -1.670972 -0.340367 10 1 0 -1.450737 -2.493094 0.552969 11 6 0 0.446646 1.768547 0.458684 12 1 0 0.584369 1.972901 1.541126 13 1 0 0.335936 2.733238 -0.075588 14 6 0 0.802831 -0.994226 1.033359 15 1 0 1.033244 -0.589693 2.038421 16 1 0 0.879716 -2.092008 1.121255 17 8 0 1.702436 1.293140 -0.024664 18 16 0 2.137321 -0.348861 -0.091450 19 8 0 1.923531 -0.931762 -1.401194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9430844 0.7837066 0.6537206 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9431781348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009190 0.001004 0.000090 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.756163736041E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003798060 0.001567492 -0.000665673 2 6 0.004453858 0.000707013 0.001070051 3 6 -0.000023894 0.000747955 0.000781842 4 6 -0.000352516 -0.000310420 -0.000123173 5 6 -0.000099149 -0.000470160 -0.000409562 6 6 0.000102265 -0.000004156 0.000150538 7 1 0.000060480 -0.000055870 -0.000037501 8 1 0.000040499 0.000079144 0.000030647 9 1 0.000034139 0.000055200 0.000109704 10 1 -0.000080392 -0.000112470 0.000056499 11 6 0.000339168 -0.000726617 -0.000714792 12 1 0.000083942 0.000350834 0.000498726 13 1 0.001399266 0.000829133 0.000015318 14 6 -0.003575930 -0.005034055 -0.004515657 15 1 0.000454252 0.001614565 0.001611907 16 1 0.000943814 0.000577271 -0.001329945 17 8 -0.010396578 -0.001534628 -0.004657466 18 16 0.010628996 -0.002412938 0.010149252 19 8 -0.000214160 0.004132708 -0.002020713 ------------------------------------------------------------------- Cartesian Forces: Max 0.010628996 RMS 0.002922849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006910844 RMS 0.001554750 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 13 12 14 15 DE= -1.24D-05 DEPred=-7.26D-04 R= 1.71D-02 Trust test= 1.71D-02 RLast= 1.82D-01 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00608 0.01142 0.01217 0.01293 Eigenvalues --- 0.01476 0.01729 0.02064 0.02393 0.02551 Eigenvalues --- 0.02732 0.02812 0.02989 0.04040 0.04418 Eigenvalues --- 0.05719 0.06601 0.06778 0.07748 0.08992 Eigenvalues --- 0.09348 0.09537 0.10864 0.10903 0.11070 Eigenvalues --- 0.11173 0.14161 0.15162 0.15634 0.16010 Eigenvalues --- 0.16552 0.19535 0.24079 0.24996 0.25286 Eigenvalues --- 0.25589 0.25979 0.26129 0.27115 0.27498 Eigenvalues --- 0.28159 0.30903 0.32497 0.34410 0.42536 Eigenvalues --- 0.49207 0.52861 0.54111 0.54735 0.69938 Eigenvalues --- 1.54535 RFO step: Lambda=-1.02194285D-03 EMin= 2.42768327D-03 Quartic linear search produced a step of -0.49544. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.01634144 RMS(Int)= 0.00028570 Iteration 2 RMS(Cart)= 0.00030977 RMS(Int)= 0.00009839 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65450 0.00338 0.00313 -0.00147 0.00164 2.65614 R2 2.65391 -0.00044 -0.00159 0.00113 -0.00046 2.65345 R3 2.80049 -0.00043 0.00448 -0.00240 0.00210 2.80259 R4 2.64830 0.00020 -0.00141 0.00158 0.00017 2.64846 R5 2.82521 0.00259 0.00429 -0.00113 0.00310 2.82831 R6 2.63871 -0.00025 0.00063 -0.00098 -0.00035 2.63836 R7 2.05783 0.00008 0.00017 0.00026 0.00043 2.05825 R8 2.64682 -0.00006 0.00034 0.00023 0.00056 2.64739 R9 2.05612 0.00008 0.00015 0.00002 0.00017 2.05630 R10 2.63803 -0.00037 0.00062 -0.00099 -0.00037 2.63766 R11 2.05777 0.00010 0.00038 0.00001 0.00039 2.05815 R12 2.05599 0.00007 -0.00015 0.00035 0.00020 2.05619 R13 2.09786 -0.00001 0.00094 -0.00079 0.00014 2.09800 R14 2.09439 0.00116 -0.00108 0.00276 0.00168 2.09606 R15 2.69685 0.00425 0.01229 0.00217 0.01440 2.71125 R16 2.09315 -0.00076 -0.00230 0.00215 -0.00015 2.09301 R17 2.08621 -0.00107 -0.00055 -0.00009 -0.00065 2.08557 R18 3.51639 -0.00664 -0.00423 -0.01127 -0.01543 3.50096 R19 3.21240 -0.00691 -0.03378 -0.01705 -0.05082 3.16158 R20 2.73907 0.00457 0.01291 -0.00635 0.00656 2.74563 A1 2.08848 -0.00016 0.00095 -0.00064 0.00030 2.08878 A2 2.06791 0.00070 -0.00613 0.00502 -0.00106 2.06685 A3 2.12597 -0.00054 0.00513 -0.00423 0.00086 2.12683 A4 2.09523 -0.00056 0.00037 -0.00102 -0.00062 2.09461 A5 2.08241 -0.00095 -0.00504 0.00652 0.00144 2.08385 A6 2.10549 0.00151 0.00469 -0.00561 -0.00095 2.10455 A7 2.09529 -0.00010 -0.00132 0.00152 0.00021 2.09550 A8 2.09576 0.00001 0.00092 -0.00103 -0.00012 2.09564 A9 2.09213 0.00009 0.00040 -0.00048 -0.00009 2.09204 A10 2.09386 0.00042 0.00071 -0.00071 0.00000 2.09386 A11 2.09479 -0.00017 -0.00034 0.00053 0.00019 2.09497 A12 2.09451 -0.00025 -0.00037 0.00019 -0.00018 2.09433 A13 2.09876 0.00045 0.00093 -0.00068 0.00025 2.09901 A14 2.09248 -0.00026 -0.00050 0.00018 -0.00031 2.09217 A15 2.09191 -0.00019 -0.00043 0.00049 0.00006 2.09197 A16 2.09462 -0.00006 -0.00168 0.00151 -0.00015 2.09447 A17 2.09521 -0.00007 0.00093 -0.00117 -0.00025 2.09495 A18 2.09333 0.00013 0.00076 -0.00036 0.00039 2.09373 A19 1.94736 -0.00058 -0.00441 0.00515 0.00088 1.94824 A20 1.98257 -0.00077 0.00791 -0.01522 -0.00735 1.97521 A21 1.98017 -0.00029 -0.00357 0.01464 0.01084 1.99101 A22 1.89885 0.00040 0.00450 -0.00808 -0.00361 1.89524 A23 1.85709 0.00038 0.00058 -0.00326 -0.00268 1.85440 A24 1.78707 0.00108 -0.00514 0.00676 0.00179 1.78886 A25 1.95886 0.00009 -0.00381 -0.00804 -0.01182 1.94704 A26 1.97517 -0.00003 -0.00058 -0.00117 -0.00167 1.97350 A27 1.90627 -0.00258 -0.00885 -0.00043 -0.00916 1.89711 A28 1.85088 0.00003 0.00992 -0.01221 -0.00246 1.84843 A29 1.84694 0.00206 0.01098 0.00513 0.01595 1.86288 A30 1.92097 0.00069 -0.00679 0.01746 0.01080 1.93176 A31 2.16542 -0.00350 -0.00598 -0.00637 -0.01271 2.15271 A32 1.69893 0.00596 0.00816 0.01173 0.01960 1.71853 A33 1.87649 -0.00062 -0.00296 0.01745 0.01461 1.89110 A34 1.96732 -0.00118 0.02077 -0.01192 0.00865 1.97597 D1 -0.00193 0.00039 0.00950 -0.01537 -0.00588 -0.00781 D2 3.12892 0.00103 0.01228 -0.02760 -0.01526 3.11366 D3 3.09688 0.00041 0.00848 -0.01163 -0.00324 3.09364 D4 -0.05546 0.00105 0.01125 -0.02386 -0.01262 -0.06808 D5 -0.01114 -0.00033 -0.00531 0.01014 0.00481 -0.00633 D6 3.12238 -0.00005 -0.00429 0.00836 0.00405 3.12644 D7 -3.10849 -0.00038 -0.00395 0.00604 0.00212 -3.10636 D8 0.02504 -0.00011 -0.00292 0.00425 0.00137 0.02641 D9 1.18756 0.00129 -0.00931 0.03533 0.02610 1.21366 D10 -3.00147 0.00137 0.00042 0.01270 0.01323 -2.98824 D11 -0.85501 0.00033 -0.01497 0.03409 0.01925 -0.83575 D12 -1.99778 0.00132 -0.01048 0.03925 0.02879 -1.96899 D13 0.09638 0.00140 -0.00075 0.01662 0.01592 0.11229 D14 2.24284 0.00036 -0.01615 0.03802 0.02194 2.26478 D15 0.01360 -0.00018 -0.00704 0.01006 0.00303 0.01663 D16 -3.12406 0.00006 -0.00706 0.00850 0.00145 -3.12261 D17 -3.11710 -0.00082 -0.00982 0.02239 0.01251 -3.10459 D18 0.02842 -0.00058 -0.00984 0.02082 0.01093 0.03936 D19 -1.27438 -0.00054 0.01324 -0.03455 -0.02139 -1.29577 D20 2.85471 -0.00003 0.00465 -0.01624 -0.01174 2.84297 D21 0.82302 -0.00068 0.00833 -0.02463 -0.01648 0.80654 D22 1.85640 0.00009 0.01602 -0.04683 -0.03083 1.82557 D23 -0.29770 0.00060 0.00742 -0.02852 -0.02117 -0.31887 D24 -2.32939 -0.00005 0.01111 -0.03692 -0.02592 -2.35530 D25 -0.01219 -0.00009 0.00040 0.00053 0.00091 -0.01128 D26 3.13800 0.00006 0.00083 -0.00098 -0.00017 3.13783 D27 3.12548 -0.00033 0.00042 0.00209 0.00248 3.12796 D28 -0.00752 -0.00017 0.00084 0.00058 0.00141 -0.00611 D29 -0.00093 0.00015 0.00379 -0.00578 -0.00199 -0.00292 D30 -3.13261 0.00005 0.00269 -0.00539 -0.00268 -3.13529 D31 3.13207 -0.00001 0.00337 -0.00426 -0.00091 3.13116 D32 0.00039 -0.00011 0.00227 -0.00387 -0.00161 -0.00122 D33 0.01261 0.00007 -0.00131 0.00040 -0.00089 0.01173 D34 -3.12092 -0.00021 -0.00234 0.00219 -0.00013 -3.12105 D35 -3.13888 0.00017 -0.00021 0.00001 -0.00020 -3.13908 D36 0.01077 -0.00011 -0.00124 0.00180 0.00056 0.01133 D37 -0.54413 0.00040 -0.01930 0.07501 0.05550 -0.48863 D38 1.60375 -0.00025 -0.02666 0.08847 0.06162 1.66536 D39 -2.68777 0.00079 -0.02363 0.08115 0.05737 -2.63039 D40 0.93962 0.00163 0.01150 0.01026 0.02206 0.96168 D41 -1.09682 0.00061 -0.01381 0.01309 -0.00072 -1.09754 D42 -1.17256 0.00173 0.01461 0.01709 0.03196 -1.14060 D43 3.07418 0.00071 -0.01071 0.01992 0.00918 3.08336 D44 3.11805 0.00028 0.00049 0.02034 0.02092 3.13898 D45 1.08161 -0.00074 -0.02482 0.02317 -0.00186 1.07975 D46 -0.26980 -0.00157 0.00729 -0.06251 -0.05519 -0.32499 D47 1.69395 0.00038 0.01531 -0.04062 -0.02548 1.66847 Item Value Threshold Converged? Maximum Force 0.006911 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.068123 0.001800 NO RMS Displacement 0.016408 0.001200 NO Predicted change in Energy=-6.851202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.718456 -0.765991 0.196693 2 6 0 -4.461170 -1.049818 -0.363927 3 6 0 -3.378336 -0.192094 -0.127284 4 6 0 -3.541931 0.934144 0.681476 5 6 0 -4.793048 1.214552 1.246014 6 6 0 -5.879890 0.373830 1.000663 7 1 0 -2.408077 -0.401519 -0.575676 8 1 0 -2.699980 1.597841 0.867726 9 1 0 -4.920333 2.096757 1.871881 10 1 0 -6.853954 0.606732 1.425979 11 6 0 -4.287295 -2.285568 -1.190203 12 1 0 -4.260822 -3.198991 -0.559698 13 1 0 -3.374791 -2.264379 -1.820432 14 6 0 -6.854315 -1.663043 -0.126747 15 1 0 -6.732574 -2.659061 0.342125 16 1 0 -7.825033 -1.277518 0.229743 17 8 0 -5.327067 -2.494697 -2.156432 18 16 0 -6.891890 -1.936786 -1.958655 19 8 0 -7.130554 -0.658818 -2.607361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405568 0.000000 3 C 2.431148 1.401506 0.000000 4 C 2.804057 2.423628 1.396162 0.000000 5 C 2.424872 2.798110 2.421984 1.400936 0.000000 6 C 1.404144 2.429330 2.801840 2.425259 1.395792 7 H 3.418772 2.163405 1.089181 2.156398 3.408566 8 H 3.892195 3.410111 2.157331 1.088147 2.161237 9 H 3.411537 3.887236 3.407823 2.160723 1.089127 10 H 2.164455 3.416626 3.889816 3.410422 2.156193 11 C 2.506156 1.496677 2.517665 3.798065 4.294389 12 H 2.935356 2.167351 3.163415 4.374943 4.798251 13 H 3.436092 2.185586 2.676028 4.064238 4.849484 14 C 1.483069 2.481823 3.774404 4.286082 3.796557 15 H 2.152510 2.871837 4.190129 4.817311 4.425342 16 H 2.168045 3.423429 4.591158 4.841536 4.054152 17 O 2.945981 2.459782 3.635516 4.795559 5.061653 18 S 2.719049 3.039452 4.329311 5.141474 4.960440 19 O 3.141373 3.508773 4.521919 5.121738 4.880773 6 7 8 9 10 6 C 0.000000 7 H 3.890951 0.000000 8 H 3.409941 2.483155 0.000000 9 H 2.155980 4.306199 2.487411 0.000000 10 H 1.088089 4.978857 4.306906 2.481511 0.000000 11 C 3.795873 2.731070 4.672847 5.383481 4.668784 12 H 4.221511 3.355409 5.242458 5.864510 5.015055 13 H 4.603721 2.440123 4.753767 5.919576 5.557611 14 C 2.523769 4.643492 5.374090 4.676634 2.750061 15 H 3.218566 4.963882 5.887213 5.314337 3.443090 16 H 2.665492 5.546123 5.911081 4.745485 2.434003 17 O 4.301315 3.924370 5.726777 6.121616 4.978344 18 S 3.888529 4.937028 6.168802 5.901653 4.233990 19 O 3.955802 5.147401 6.066195 5.704549 4.236267 11 12 13 14 15 11 C 0.000000 12 H 1.110216 0.000000 13 H 1.109190 1.802221 0.000000 14 C 2.847467 3.045126 3.916282 0.000000 15 H 2.909797 2.685958 4.013370 1.107571 0.000000 16 H 3.943095 4.125394 4.998176 1.103634 1.764868 17 O 1.434733 2.045109 1.994323 2.672781 2.871455 18 S 2.737897 3.236164 3.535026 1.852628 2.416744 19 O 3.569141 4.345200 4.159668 2.690394 3.585921 16 17 18 19 16 H 0.000000 17 O 3.662675 0.000000 18 S 2.468699 1.673036 0.000000 19 O 2.985674 2.612729 1.452922 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 -0.520748 -0.548544 0.528466 2 6 0 -0.669950 0.813346 0.214434 3 6 0 -1.882545 1.283579 -0.307786 4 6 0 -2.950034 0.404079 -0.498087 5 6 0 -2.804566 -0.952356 -0.179427 6 6 0 -1.594203 -1.430568 0.325121 7 1 0 -1.993366 2.335386 -0.568050 8 1 0 -3.892432 0.770387 -0.900293 9 1 0 -3.636426 -1.638144 -0.334034 10 1 0 -1.480465 -2.488444 0.552938 11 6 0 0.466104 1.754326 0.467382 12 1 0 0.583855 1.972039 1.549655 13 1 0 0.366640 2.715153 -0.077797 14 6 0 0.796693 -1.019231 1.020700 15 1 0 1.012773 -0.634367 2.036526 16 1 0 0.863830 -2.118441 1.093075 17 8 0 1.738645 1.270706 0.014383 18 16 0 2.119021 -0.354913 -0.093913 19 8 0 1.914697 -0.903549 -1.423662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512892 0.7839392 0.6558743 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0566201892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005367 0.000050 0.003617 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.761921115114E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003086801 0.001534510 -0.000520683 2 6 0.002975325 -0.000816993 0.000397351 3 6 -0.000003408 0.000401785 0.000529796 4 6 -0.000626388 -0.000167960 0.000032087 5 6 0.000247774 -0.000328246 -0.000381944 6 6 -0.000004552 0.000090492 -0.000092696 7 1 -0.000002674 -0.000028289 -0.000015622 8 1 0.000012290 0.000053012 0.000014219 9 1 0.000043285 0.000006966 0.000056876 10 1 -0.000046984 -0.000098440 0.000047923 11 6 0.001983491 -0.000419892 -0.002892949 12 1 -0.000708534 0.000629423 0.000104094 13 1 0.000804186 0.000640545 -0.000002167 14 6 -0.000548012 -0.002455232 -0.001330787 15 1 -0.000179218 0.000865981 0.000596122 16 1 0.000549237 0.000500967 -0.001870139 17 8 0.000213691 -0.001664070 0.000784778 18 16 -0.002463314 -0.001427128 0.003752202 19 8 0.000840608 0.002682570 0.000791540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752202 RMS 0.001220638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004133892 RMS 0.000874451 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 12 14 15 16 DE= -5.76D-04 DEPred=-6.85D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.9191D-02 4.9434D-01 Trust test= 8.40D-01 RLast= 1.65D-01 DXMaxT set to 8.92D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00597 0.01145 0.01219 0.01365 Eigenvalues --- 0.01507 0.01722 0.02141 0.02408 0.02540 Eigenvalues --- 0.02731 0.02813 0.02989 0.04307 0.04480 Eigenvalues --- 0.05726 0.06580 0.06879 0.07872 0.09026 Eigenvalues --- 0.09352 0.09967 0.10867 0.11016 0.11072 Eigenvalues --- 0.11438 0.14110 0.15130 0.15613 0.16238 Eigenvalues --- 0.16904 0.21621 0.24127 0.24941 0.25318 Eigenvalues --- 0.25640 0.26005 0.26400 0.27118 0.27498 Eigenvalues --- 0.28306 0.31158 0.32389 0.36696 0.43531 Eigenvalues --- 0.50249 0.52865 0.54124 0.54741 0.69909 Eigenvalues --- 1.49248 RFO step: Lambda=-3.51204978D-04 EMin= 2.89796233D-03 Quartic linear search produced a step of 0.06184. Iteration 1 RMS(Cart)= 0.01970102 RMS(Int)= 0.00047182 Iteration 2 RMS(Cart)= 0.00057250 RMS(Int)= 0.00015005 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00015005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65614 0.00319 0.00010 0.00529 0.00539 2.66153 R2 2.65345 -0.00035 -0.00003 0.00130 0.00126 2.65471 R3 2.80259 -0.00022 0.00013 0.00120 0.00142 2.80401 R4 2.64846 0.00003 0.00001 0.00088 0.00087 2.64933 R5 2.82831 0.00108 0.00019 -0.00286 -0.00272 2.82559 R6 2.63836 -0.00016 -0.00002 -0.00058 -0.00059 2.63778 R7 2.05825 0.00001 0.00003 -0.00005 -0.00002 2.05823 R8 2.64739 -0.00042 0.00003 -0.00073 -0.00066 2.64673 R9 2.05630 0.00004 0.00001 -0.00011 -0.00009 2.05620 R10 2.63766 -0.00028 -0.00002 -0.00057 -0.00057 2.63710 R11 2.05815 0.00003 0.00002 -0.00020 -0.00017 2.05798 R12 2.05619 0.00004 0.00001 0.00082 0.00083 2.05702 R13 2.09800 -0.00048 0.00001 -0.00367 -0.00366 2.09435 R14 2.09606 0.00068 0.00010 0.00228 0.00239 2.09845 R15 2.71125 0.00060 0.00089 0.00346 0.00428 2.71553 R16 2.09301 -0.00055 -0.00001 0.00036 0.00035 2.09336 R17 2.08557 -0.00091 -0.00004 0.00053 0.00049 2.08605 R18 3.50096 -0.00413 -0.00095 -0.01398 -0.01491 3.48605 R19 3.16158 0.00210 -0.00314 -0.00545 -0.00864 3.15294 R20 2.74563 0.00187 0.00041 0.00738 0.00778 2.75341 A1 2.08878 -0.00017 0.00002 -0.00272 -0.00272 2.08607 A2 2.06685 0.00087 -0.00007 0.01059 0.01028 2.07713 A3 2.12683 -0.00070 0.00005 -0.00732 -0.00711 2.11972 A4 2.09461 -0.00065 -0.00004 -0.00123 -0.00120 2.09341 A5 2.08385 0.00009 0.00009 0.00493 0.00467 2.08853 A6 2.10455 0.00057 -0.00006 -0.00380 -0.00359 2.10095 A7 2.09550 0.00004 0.00001 0.00193 0.00188 2.09738 A8 2.09564 -0.00005 -0.00001 -0.00112 -0.00110 2.09454 A9 2.09204 0.00001 -0.00001 -0.00081 -0.00078 2.09126 A10 2.09386 0.00044 0.00000 -0.00026 -0.00026 2.09360 A11 2.09497 -0.00019 0.00001 0.00001 0.00002 2.09499 A12 2.09433 -0.00025 -0.00001 0.00026 0.00025 2.09458 A13 2.09901 0.00034 0.00002 -0.00032 -0.00029 2.09872 A14 2.09217 -0.00021 -0.00002 0.00022 0.00019 2.09235 A15 2.09197 -0.00013 0.00000 0.00012 0.00011 2.09209 A16 2.09447 0.00001 -0.00001 0.00259 0.00254 2.09701 A17 2.09495 -0.00008 -0.00002 -0.00234 -0.00233 2.09262 A18 2.09373 0.00008 0.00002 -0.00025 -0.00021 2.09352 A19 1.94824 -0.00012 0.00005 -0.01378 -0.01370 1.93454 A20 1.97521 -0.00024 -0.00045 -0.00102 -0.00127 1.97394 A21 1.99101 -0.00141 0.00067 0.00448 0.00437 1.99538 A22 1.89524 0.00048 -0.00022 0.03106 0.03084 1.92608 A23 1.85440 -0.00001 -0.00017 -0.02060 -0.02059 1.83381 A24 1.78886 0.00147 0.00011 0.00156 0.00186 1.79072 A25 1.94704 0.00024 -0.00073 -0.00457 -0.00545 1.94160 A26 1.97350 0.00037 -0.00010 -0.00052 -0.00064 1.97286 A27 1.89711 -0.00109 -0.00057 0.00141 0.00091 1.89802 A28 1.84843 0.00019 -0.00015 -0.00843 -0.00858 1.83985 A29 1.86288 0.00119 0.00099 -0.00439 -0.00349 1.85940 A30 1.93176 -0.00081 0.00067 0.01632 0.01698 1.94874 A31 2.15271 -0.00018 -0.00079 0.01619 0.01460 2.16730 A32 1.71853 0.00175 0.00121 -0.00398 -0.00320 1.71533 A33 1.89110 -0.00264 0.00090 -0.00084 0.00018 1.89128 A34 1.97597 -0.00072 0.00053 -0.00684 -0.00635 1.96962 D1 -0.00781 0.00012 -0.00036 -0.00843 -0.00874 -0.01655 D2 3.11366 0.00062 -0.00094 -0.01384 -0.01470 3.09896 D3 3.09364 0.00014 -0.00020 0.00661 0.00658 3.10022 D4 -0.06808 0.00064 -0.00078 0.00119 0.00062 -0.06746 D5 -0.00633 -0.00013 0.00030 0.00762 0.00788 0.00155 D6 3.12644 0.00002 0.00025 0.00825 0.00847 3.13491 D7 -3.10636 -0.00018 0.00013 -0.00837 -0.00824 -3.11460 D8 0.02641 -0.00004 0.00008 -0.00774 -0.00765 0.01876 D9 1.21366 0.00047 0.00161 0.00605 0.00764 1.22130 D10 -2.98824 0.00114 0.00082 -0.00840 -0.00762 -2.99586 D11 -0.83575 -0.00045 0.00119 0.01324 0.01451 -0.82124 D12 -1.96899 0.00050 0.00178 0.02155 0.02338 -1.94561 D13 0.11229 0.00117 0.00098 0.00710 0.00812 0.12042 D14 2.26478 -0.00042 0.00136 0.02874 0.03026 2.29503 D15 0.01663 -0.00003 0.00019 0.00388 0.00406 0.02069 D16 -3.12261 0.00010 0.00009 0.00423 0.00432 -3.11828 D17 -3.10459 -0.00053 0.00077 0.00926 0.00997 -3.09462 D18 0.03936 -0.00040 0.00068 0.00960 0.01023 0.04959 D19 -1.29577 -0.00003 -0.00132 -0.01746 -0.01871 -1.31449 D20 2.84297 -0.00040 -0.00073 -0.04715 -0.04794 2.79503 D21 0.80654 -0.00116 -0.00102 -0.05161 -0.05253 0.75400 D22 1.82557 0.00046 -0.00191 -0.02287 -0.02467 1.80090 D23 -0.31887 0.00009 -0.00131 -0.05257 -0.05390 -0.37276 D24 -2.35530 -0.00067 -0.00160 -0.05702 -0.05849 -2.41379 D25 -0.01128 -0.00006 0.00006 0.00150 0.00155 -0.00974 D26 3.13783 0.00002 -0.00001 0.00068 0.00067 3.13850 D27 3.12796 -0.00019 0.00015 0.00116 0.00128 3.12924 D28 -0.00611 -0.00011 0.00009 0.00034 0.00041 -0.00571 D29 -0.00292 0.00005 -0.00012 -0.00233 -0.00245 -0.00536 D30 -3.13529 0.00001 -0.00017 -0.00436 -0.00452 -3.13982 D31 3.13116 -0.00004 -0.00006 -0.00151 -0.00157 3.12959 D32 -0.00122 -0.00008 -0.00010 -0.00354 -0.00365 -0.00487 D33 0.01173 0.00004 -0.00005 -0.00225 -0.00230 0.00943 D34 -3.12105 -0.00010 -0.00001 -0.00287 -0.00288 -3.12393 D35 -3.13908 0.00009 -0.00001 -0.00022 -0.00022 -3.13930 D36 0.01133 -0.00006 0.00003 -0.00083 -0.00080 0.01053 D37 -0.48863 0.00025 0.00343 0.07527 0.07878 -0.40985 D38 1.66536 -0.00082 0.00381 0.04566 0.04956 1.71492 D39 -2.63039 0.00032 0.00355 0.07301 0.07667 -2.55372 D40 0.96168 0.00005 0.00136 0.00380 0.00487 0.96655 D41 -1.09754 0.00097 -0.00004 0.01348 0.01328 -1.08426 D42 -1.14060 -0.00031 0.00198 0.01097 0.01282 -1.12778 D43 3.08336 0.00060 0.00057 0.02065 0.02123 3.10459 D44 3.13898 -0.00079 0.00129 0.01512 0.01635 -3.12786 D45 1.07975 0.00012 -0.00011 0.02480 0.02476 1.10451 D46 -0.32499 -0.00031 -0.00341 -0.05336 -0.05687 -0.38186 D47 1.66847 -0.00265 -0.00158 -0.05889 -0.06059 1.60789 Item Value Threshold Converged? Maximum Force 0.004134 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.080253 0.001800 NO RMS Displacement 0.019795 0.001200 NO Predicted change in Energy=-1.857735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.722652 -0.760994 0.183663 2 6 0 -4.461011 -1.046271 -0.373587 3 6 0 -3.378016 -0.190388 -0.128452 4 6 0 -3.540536 0.930867 0.686887 5 6 0 -4.791298 1.208836 1.252554 6 6 0 -5.879019 0.372143 0.999163 7 1 0 -2.407273 -0.398108 -0.576558 8 1 0 -2.697760 1.592052 0.877981 9 1 0 -4.917193 2.084866 1.887157 10 1 0 -6.852819 0.601872 1.427920 11 6 0 -4.277745 -2.280852 -1.196972 12 1 0 -4.233706 -3.181551 -0.552700 13 1 0 -3.386940 -2.235112 -1.858392 14 6 0 -6.866856 -1.651325 -0.132291 15 1 0 -6.749943 -2.641708 0.349994 16 1 0 -7.832448 -1.259643 0.232122 17 8 0 -5.344476 -2.537165 -2.125064 18 16 0 -6.897999 -1.953788 -1.951801 19 8 0 -7.101827 -0.678159 -2.625740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408420 0.000000 3 C 2.433172 1.401965 0.000000 4 C 2.806645 2.425067 1.395852 0.000000 5 C 2.426969 2.799809 2.421233 1.400589 0.000000 6 C 1.404810 2.430450 2.800531 2.424498 1.395493 7 H 3.420725 2.163135 1.089169 2.155633 3.407564 8 H 3.894724 3.411191 2.157022 1.088097 2.161032 9 H 3.413147 3.888841 3.407129 2.160451 1.089036 10 H 2.163991 3.417974 3.888988 3.410071 2.156161 11 C 2.510752 1.495239 2.514217 3.795726 4.294395 12 H 2.935693 2.154802 3.139945 4.350752 4.779681 13 H 3.434904 2.184404 2.678371 4.065152 4.848813 14 C 1.483819 2.492470 3.782375 4.289892 3.795558 15 H 2.149437 2.882395 4.196162 4.814258 4.413343 16 H 2.168464 3.432054 4.595137 4.840005 4.047624 17 O 2.937349 2.463929 3.655241 4.815445 5.074133 18 S 2.713743 3.041916 4.338716 5.153296 4.970741 19 O 3.130771 3.490217 4.510115 5.123013 4.892899 6 7 8 9 10 6 C 0.000000 7 H 3.889628 0.000000 8 H 3.409292 2.482096 0.000000 9 H 2.155705 4.305200 2.487406 0.000000 10 H 1.088528 4.978029 4.306670 2.481294 0.000000 11 C 3.798088 2.725491 4.669172 5.383330 4.672383 12 H 4.212373 3.329262 5.214716 5.844246 5.009681 13 H 4.601507 2.444879 4.754986 5.918871 5.555236 14 C 2.520007 4.653580 5.377872 4.673166 2.740685 15 H 3.203627 4.975040 5.884189 5.297391 3.419550 16 H 2.658375 5.552362 5.908834 4.735355 2.419678 17 O 4.302395 3.949759 5.750984 6.135443 4.975173 18 S 3.893130 4.947529 6.182447 5.913706 4.237446 19 O 3.967155 5.129953 6.068420 5.724786 4.258244 11 12 13 14 15 11 C 0.000000 12 H 1.108281 0.000000 13 H 1.110452 1.821426 0.000000 14 C 2.869381 3.074381 3.928111 0.000000 15 H 2.938551 2.727222 4.043771 1.107758 0.000000 16 H 3.964983 4.154591 5.008427 1.103893 1.759493 17 O 1.436999 2.030117 1.998574 2.659604 2.848188 18 S 2.746355 3.250130 3.523550 1.844740 2.406951 19 O 3.547596 4.334811 4.100404 2.686922 3.582504 16 17 18 19 16 H 0.000000 17 O 3.657648 0.000000 18 S 2.474783 1.668467 0.000000 19 O 3.006544 2.606695 1.457041 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 -0.516233 -0.554178 0.509748 2 6 0 -0.667863 0.812588 0.205432 3 6 0 -1.885624 1.285250 -0.303639 4 6 0 -2.956804 0.409187 -0.486644 5 6 0 -2.811919 -0.947921 -0.172139 6 6 0 -1.597624 -1.430165 0.318093 7 1 0 -1.997049 2.337988 -0.559793 8 1 0 -3.901852 0.778979 -0.879190 9 1 0 -3.647888 -1.630702 -0.316935 10 1 0 -1.485257 -2.488752 0.545384 11 6 0 0.462958 1.757219 0.459706 12 1 0 0.559119 1.974868 1.542142 13 1 0 0.379975 2.701724 -0.118333 14 6 0 0.797808 -1.041406 0.997217 15 1 0 1.008457 -0.672262 2.020196 16 1 0 0.852293 -2.141846 1.065340 17 8 0 1.751096 1.258993 0.062923 18 16 0 2.123275 -0.360222 -0.090070 19 8 0 1.912855 -0.863979 -1.440966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9604732 0.7816754 0.6543699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0440098567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004850 -0.000032 0.000311 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.763452283200E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693164 0.001820420 0.000322662 2 6 0.000311956 0.001246016 0.001472348 3 6 -0.000400043 -0.000003406 0.000140493 4 6 -0.000620799 -0.000023789 0.000082840 5 6 0.000305529 -0.000282513 -0.000278157 6 6 -0.000408933 -0.000306306 -0.000680939 7 1 0.000068786 -0.000091167 0.000014416 8 1 0.000058738 0.000068432 0.000044114 9 1 0.000014283 0.000084535 0.000046673 10 1 0.000119574 0.000021581 -0.000043378 11 6 -0.001175371 -0.000006921 -0.003744427 12 1 0.001622475 -0.000871293 0.000173517 13 1 0.000138179 -0.000386203 0.001071599 14 6 0.000907485 -0.002723109 0.000693540 15 1 -0.000073051 0.000321638 0.000919625 16 1 0.000498931 0.000810785 -0.002783900 17 8 0.001764368 -0.001965691 -0.000193960 18 16 -0.003257029 0.002352027 0.000663049 19 8 0.000818086 -0.000065036 0.002079885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744427 RMS 0.001157574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683421 RMS 0.000793814 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 DE= -1.53D-04 DEPred=-1.86D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.5000D-01 6.0854D-01 Trust test= 8.24D-01 RLast= 2.03D-01 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00155 0.00600 0.01149 0.01221 0.01446 Eigenvalues --- 0.01565 0.01722 0.02065 0.02442 0.02727 Eigenvalues --- 0.02811 0.02989 0.04174 0.04354 0.04492 Eigenvalues --- 0.05735 0.06738 0.07055 0.08410 0.09097 Eigenvalues --- 0.09348 0.09959 0.10867 0.11032 0.11072 Eigenvalues --- 0.11615 0.14379 0.15234 0.15634 0.16217 Eigenvalues --- 0.16935 0.22078 0.24613 0.25258 0.25410 Eigenvalues --- 0.25830 0.26059 0.26975 0.27195 0.27500 Eigenvalues --- 0.27917 0.31622 0.32366 0.35591 0.43108 Eigenvalues --- 0.50026 0.52885 0.54156 0.54731 0.69980 Eigenvalues --- 1.40903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-9.00423636D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88007 0.11993 Iteration 1 RMS(Cart)= 0.03550125 RMS(Int)= 0.00139411 Iteration 2 RMS(Cart)= 0.00146539 RMS(Int)= 0.00047577 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00047577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66153 0.00052 -0.00065 0.00583 0.00513 2.66665 R2 2.65471 -0.00078 -0.00015 0.00104 0.00086 2.65557 R3 2.80401 -0.00051 -0.00017 -0.00784 -0.00767 2.79634 R4 2.64933 -0.00032 -0.00010 0.00106 0.00089 2.65022 R5 2.82559 0.00268 0.00033 0.00430 0.00436 2.82995 R6 2.63778 0.00001 0.00007 -0.00059 -0.00049 2.63729 R7 2.05823 0.00007 0.00000 0.00031 0.00031 2.05854 R8 2.64673 -0.00052 0.00008 -0.00077 -0.00060 2.64613 R9 2.05620 0.00009 0.00001 0.00013 0.00014 2.05634 R10 2.63710 -0.00026 0.00007 -0.00106 -0.00093 2.63617 R11 2.05798 0.00009 0.00002 -0.00007 -0.00005 2.05793 R12 2.05702 -0.00012 -0.00010 0.00011 0.00001 2.05704 R13 2.09435 0.00087 0.00044 -0.00023 0.00021 2.09456 R14 2.09845 -0.00054 -0.00029 0.00598 0.00570 2.10415 R15 2.71553 0.00015 -0.00051 0.01906 0.01806 2.73359 R16 2.09336 0.00011 -0.00004 0.00042 0.00038 2.09374 R17 2.08605 -0.00107 -0.00006 -0.00364 -0.00370 2.08235 R18 3.48605 -0.00237 0.00179 0.02866 0.03092 3.51697 R19 3.15294 0.00252 0.00104 -0.01052 -0.00966 3.14328 R20 2.75341 -0.00113 -0.00093 -0.01408 -0.01501 2.73839 A1 2.08607 0.00049 0.00033 0.00036 0.00065 2.08671 A2 2.07713 -0.00004 -0.00123 0.00621 0.00466 2.08179 A3 2.11972 -0.00045 0.00085 -0.00633 -0.00515 2.11456 A4 2.09341 -0.00061 0.00014 -0.00464 -0.00429 2.08911 A5 2.08853 0.00071 -0.00056 0.01302 0.01163 2.10015 A6 2.10095 -0.00009 0.00043 -0.00867 -0.00766 2.09329 A7 2.09738 0.00010 -0.00023 0.00321 0.00283 2.10021 A8 2.09454 -0.00009 0.00013 -0.00144 -0.00123 2.09331 A9 2.09126 -0.00001 0.00009 -0.00178 -0.00161 2.08966 A10 2.09360 0.00017 0.00003 0.00041 0.00045 2.09405 A11 2.09499 -0.00005 0.00000 -0.00027 -0.00027 2.09472 A12 2.09458 -0.00011 -0.00003 -0.00013 -0.00017 2.09441 A13 2.09872 -0.00001 0.00003 -0.00096 -0.00088 2.09784 A14 2.09235 -0.00002 -0.00002 0.00026 0.00021 2.09257 A15 2.09209 0.00003 -0.00001 0.00071 0.00067 2.09276 A16 2.09701 -0.00013 -0.00031 0.00156 0.00117 2.09818 A17 2.09262 0.00011 0.00028 -0.00163 -0.00130 2.09132 A18 2.09352 0.00002 0.00002 0.00007 0.00014 2.09366 A19 1.93454 0.00058 0.00164 -0.00078 0.00141 1.93596 A20 1.97394 -0.00018 0.00015 -0.01698 -0.01665 1.95729 A21 1.99538 -0.00100 -0.00052 0.02432 0.02196 2.01734 A22 1.92608 -0.00099 -0.00370 0.00215 -0.00172 1.92436 A23 1.83381 0.00081 0.00247 -0.01769 -0.01512 1.81869 A24 1.79072 0.00079 -0.00022 0.00961 0.01053 1.80125 A25 1.94160 0.00032 0.00065 -0.00296 -0.00218 1.93942 A26 1.97286 0.00027 0.00008 0.02711 0.02717 2.00003 A27 1.89802 -0.00061 -0.00011 -0.00402 -0.00456 1.89346 A28 1.83985 0.00049 0.00103 0.00660 0.00736 1.84721 A29 1.85940 0.00137 0.00042 -0.00371 -0.00334 1.85606 A30 1.94874 -0.00173 -0.00204 -0.02471 -0.02638 1.92237 A31 2.16730 -0.00115 -0.00175 -0.00712 -0.01175 2.15555 A32 1.71533 0.00142 0.00038 -0.00148 -0.00275 1.71259 A33 1.89128 -0.00268 -0.00002 0.01449 0.01463 1.90592 A34 1.96962 -0.00002 0.00076 -0.00740 -0.00611 1.96351 D1 -0.01655 0.00033 0.00105 -0.00699 -0.00608 -0.02263 D2 3.09896 0.00079 0.00176 -0.01987 -0.01807 3.08089 D3 3.10022 0.00014 -0.00079 0.00390 0.00272 3.10295 D4 -0.06746 0.00060 -0.00007 -0.00898 -0.00927 -0.07672 D5 0.00155 -0.00030 -0.00095 0.00637 0.00544 0.00699 D6 3.13491 -0.00016 -0.00102 0.00685 0.00579 3.14069 D7 -3.11460 -0.00011 0.00099 -0.00498 -0.00368 -3.11828 D8 0.01876 0.00003 0.00092 -0.00450 -0.00334 0.01543 D9 1.22130 0.00065 -0.00092 0.01970 0.01891 1.24021 D10 -2.99586 0.00167 0.00091 0.04428 0.04560 -2.95026 D11 -0.82124 -0.00084 -0.00174 0.02838 0.02698 -0.79426 D12 -1.94561 0.00046 -0.00280 0.03090 0.02795 -1.91766 D13 0.12042 0.00149 -0.00097 0.05549 0.05464 0.17505 D14 2.29503 -0.00102 -0.00363 0.03959 0.03602 2.33105 D15 0.02069 -0.00014 -0.00049 0.00264 0.00234 0.02303 D16 -3.11828 0.00000 -0.00052 0.00223 0.00183 -3.11645 D17 -3.09462 -0.00062 -0.00120 0.01529 0.01399 -3.08063 D18 0.04959 -0.00048 -0.00123 0.01487 0.01348 0.06307 D19 -1.31449 -0.00091 0.00224 -0.06370 -0.06164 -1.37613 D20 2.79503 0.00008 0.00575 -0.05311 -0.04807 2.74696 D21 0.75400 -0.00012 0.00630 -0.07059 -0.06518 0.68883 D22 1.80090 -0.00045 0.00296 -0.07658 -0.07361 1.72730 D23 -0.37276 0.00054 0.00646 -0.06598 -0.06004 -0.43281 D24 -2.41379 0.00034 0.00701 -0.08346 -0.07714 -2.49094 D25 -0.00974 -0.00009 -0.00019 0.00239 0.00211 -0.00763 D26 3.13850 0.00004 -0.00008 0.00116 0.00102 3.13952 D27 3.12924 -0.00023 -0.00015 0.00280 0.00262 3.13186 D28 -0.00571 -0.00010 -0.00005 0.00157 0.00152 -0.00418 D29 -0.00536 0.00011 0.00029 -0.00311 -0.00286 -0.00822 D30 -3.13982 0.00010 0.00054 -0.00411 -0.00352 3.13984 D31 3.12959 -0.00001 0.00019 -0.00188 -0.00177 3.12782 D32 -0.00487 -0.00003 0.00044 -0.00288 -0.00243 -0.00730 D33 0.00943 0.00008 0.00028 -0.00132 -0.00095 0.00847 D34 -3.12393 -0.00006 0.00035 -0.00179 -0.00129 -3.12522 D35 -3.13930 0.00010 0.00003 -0.00032 -0.00029 -3.13960 D36 0.01053 -0.00004 0.00010 -0.00079 -0.00064 0.00989 D37 -0.40985 -0.00019 -0.00945 0.15219 0.14260 -0.26725 D38 1.71492 0.00051 -0.00594 0.15337 0.14674 1.86166 D39 -2.55372 0.00005 -0.00919 0.15298 0.14333 -2.41039 D40 0.96655 0.00081 -0.00058 0.03487 0.03433 1.00088 D41 -1.08426 0.00110 -0.00159 0.03884 0.03741 -1.04685 D42 -1.12778 -0.00001 -0.00154 0.04263 0.04119 -1.08659 D43 3.10459 0.00028 -0.00255 0.04660 0.04427 -3.13432 D44 -3.12786 -0.00050 -0.00196 0.04945 0.04747 -3.08039 D45 1.10451 -0.00021 -0.00297 0.05342 0.05055 1.15506 D46 -0.38186 0.00014 0.00682 -0.12276 -0.11542 -0.49727 D47 1.60789 -0.00218 0.00727 -0.10959 -0.10232 1.50556 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.154817 0.001800 NO RMS Displacement 0.035595 0.001200 NO Predicted change in Energy=-1.930025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.732343 -0.752470 0.184674 2 6 0 -4.472968 -1.040625 -0.382986 3 6 0 -3.387767 -0.187386 -0.135715 4 6 0 -3.541485 0.927390 0.689707 5 6 0 -4.786458 1.203361 1.268194 6 6 0 -5.877821 0.372404 1.014290 7 1 0 -2.419724 -0.393111 -0.590926 8 1 0 -2.695508 1.584934 0.879636 9 1 0 -4.904448 2.072702 1.913379 10 1 0 -6.847539 0.599185 1.453754 11 6 0 -4.279401 -2.276676 -1.205998 12 1 0 -4.161498 -3.168706 -0.558762 13 1 0 -3.413718 -2.187159 -1.900539 14 6 0 -6.882614 -1.631346 -0.122154 15 1 0 -6.775596 -2.616560 0.373297 16 1 0 -7.859789 -1.237134 0.200311 17 8 0 -5.375130 -2.619090 -2.086138 18 16 0 -6.898610 -1.964843 -1.953062 19 8 0 -7.027100 -0.709295 -2.665079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411133 0.000000 3 C 2.432901 1.402434 0.000000 4 C 2.806572 2.427223 1.395592 0.000000 5 C 2.427754 2.803595 2.421049 1.400273 0.000000 6 C 1.405265 2.433648 2.799330 2.423186 1.395001 7 H 3.421131 2.162943 1.089333 2.154552 3.406829 8 H 3.894714 3.412790 2.156682 1.088170 2.160705 9 H 3.414005 3.892592 3.406921 2.160273 1.089008 10 H 2.163608 3.420698 3.887819 3.409029 2.155810 11 C 2.523531 1.497544 2.511105 3.795294 4.299929 12 H 2.976315 2.157926 3.109003 4.326788 4.779469 13 H 3.432559 2.177043 2.667277 4.052914 4.839515 14 C 1.479760 2.494670 3.781424 4.285953 3.789789 15 H 2.144478 2.890957 4.199687 4.808240 4.398785 16 H 2.182010 3.442297 4.605851 4.855143 4.067155 17 O 2.961159 2.491220 3.696884 4.862622 5.119494 18 S 2.720284 3.033654 4.334527 5.159412 4.987504 19 O 3.130392 3.441122 4.462602 5.107136 4.914200 6 7 8 9 10 6 C 0.000000 7 H 3.888595 0.000000 8 H 3.408148 2.480176 0.000000 9 H 2.155650 4.304141 2.487158 0.000000 10 H 1.088536 4.977039 4.305888 2.481555 0.000000 11 C 3.808182 2.717449 4.665899 5.388718 4.684035 12 H 4.237892 3.277001 5.178340 5.842587 5.045993 13 H 4.595584 2.433457 4.740662 5.908863 5.550326 14 C 2.513192 4.655143 5.374002 4.666531 2.731298 15 H 3.186029 4.984684 5.878439 5.278469 3.393167 16 H 2.679808 5.561721 5.924132 4.756434 2.442916 17 O 4.337556 3.990622 5.800863 6.183090 5.005609 18 S 3.912789 4.938236 6.187985 5.935303 4.264181 19 O 4.003583 5.062608 6.049064 5.762589 4.325407 11 12 13 14 15 11 C 0.000000 12 H 1.108392 0.000000 13 H 1.113467 1.822903 0.000000 14 C 2.892729 3.155721 3.937615 0.000000 15 H 2.973328 2.829683 4.081291 1.107958 0.000000 16 H 3.984661 4.240816 5.008359 1.101934 1.763013 17 O 1.446553 2.026785 2.016965 2.665592 2.830217 18 S 2.741460 3.299264 3.492371 1.861101 2.419051 19 O 3.483597 4.323997 3.978081 2.708785 3.596198 16 17 18 19 16 H 0.000000 17 O 3.648449 0.000000 18 S 2.467881 1.663352 0.000000 19 O 3.030254 2.590655 1.449096 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 -0.526007 -0.571135 0.492692 2 6 0 -0.654172 0.803380 0.200154 3 6 0 -1.868739 1.297565 -0.297267 4 6 0 -2.956729 0.442314 -0.477543 5 6 0 -2.835664 -0.918352 -0.169812 6 6 0 -1.626783 -1.424869 0.307759 7 1 0 -1.964673 2.353636 -0.546582 8 1 0 -3.897339 0.831605 -0.862014 9 1 0 -3.686025 -1.584176 -0.309469 10 1 0 -1.532439 -2.486025 0.531273 11 6 0 0.482564 1.741909 0.464036 12 1 0 0.538136 2.003740 1.539624 13 1 0 0.416700 2.665334 -0.154637 14 6 0 0.774441 -1.091185 0.970263 15 1 0 0.985000 -0.751633 2.003675 16 1 0 0.847959 -2.190407 0.994039 17 8 0 1.799786 1.230243 0.154777 18 16 0 2.122375 -0.381670 -0.099017 19 8 0 1.900366 -0.781882 -1.473943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9712316 0.7764914 0.6528950 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8370745944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.011542 0.000265 0.004475 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.762646788712E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001250981 0.002257722 0.000558681 2 6 -0.002886271 0.000111767 0.001693619 3 6 -0.000456687 -0.000529377 -0.000431218 4 6 -0.000528451 0.000140330 0.000151732 5 6 0.000484604 -0.000056622 -0.000219368 6 6 -0.000442175 -0.000469997 -0.001229715 7 1 0.000107939 -0.000087555 0.000038199 8 1 0.000070783 0.000026630 0.000049843 9 1 0.000004999 0.000096149 0.000051206 10 1 0.000113103 0.000012853 -0.000056259 11 6 -0.002052160 -0.000294092 -0.006276041 12 1 0.001190594 -0.000407485 0.000057979 13 1 -0.001736992 -0.001170799 0.001120024 14 6 0.000125815 -0.005191179 -0.006658767 15 1 -0.000418031 0.000590066 0.000393387 16 1 0.001516325 0.001834971 -0.000989885 17 8 0.007278341 0.000801637 0.005075860 18 16 -0.003209681 -0.004193330 0.006945280 19 8 -0.000413037 0.006528310 -0.000274556 ------------------------------------------------------------------- Cartesian Forces: Max 0.007278341 RMS 0.002475729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007307715 RMS 0.001424457 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 14 15 16 18 17 DE= 8.05D-05 DEPred=-1.93D-04 R=-4.17D-01 Trust test=-4.17D-01 RLast= 3.70D-01 DXMaxT set to 7.50D-02 ITU= -1 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59201. Iteration 1 RMS(Cart)= 0.02108727 RMS(Int)= 0.00046353 Iteration 2 RMS(Cart)= 0.00051136 RMS(Int)= 0.00011771 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00011771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66665 -0.00178 -0.00303 0.00000 -0.00302 2.66364 R2 2.65557 -0.00099 -0.00051 0.00000 -0.00050 2.65506 R3 2.79634 0.00001 0.00454 0.00000 0.00446 2.80080 R4 2.65022 -0.00060 -0.00053 0.00000 -0.00051 2.64971 R5 2.82995 0.00073 -0.00258 0.00000 -0.00251 2.82744 R6 2.63729 0.00008 0.00029 0.00000 0.00028 2.63757 R7 2.05854 0.00010 -0.00018 0.00000 -0.00018 2.05836 R8 2.64613 -0.00056 0.00035 0.00000 0.00033 2.64646 R9 2.05634 0.00008 -0.00008 0.00000 -0.00008 2.05626 R10 2.63617 0.00004 0.00055 0.00000 0.00053 2.63670 R11 2.05793 0.00011 0.00003 0.00000 0.00003 2.05796 R12 2.05704 -0.00012 -0.00001 0.00000 -0.00001 2.05703 R13 2.09456 0.00049 -0.00012 0.00000 -0.00012 2.09443 R14 2.10415 -0.00214 -0.00337 0.00000 -0.00337 2.10077 R15 2.73359 -0.00618 -0.01069 0.00000 -0.01057 2.72302 R16 2.09374 -0.00039 -0.00022 0.00000 -0.00022 2.09351 R17 2.08235 -0.00098 0.00219 0.00000 0.00219 2.08454 R18 3.51697 -0.00731 -0.01830 0.00000 -0.01842 3.49856 R19 3.14328 0.00328 0.00572 0.00000 0.00576 3.14904 R20 2.73839 0.00583 0.00889 0.00000 0.00889 2.74728 A1 2.08671 0.00060 -0.00038 0.00000 -0.00038 2.08634 A2 2.08179 -0.00068 -0.00276 0.00000 -0.00268 2.07911 A3 2.11456 0.00008 0.00305 0.00000 0.00297 2.11753 A4 2.08911 -0.00010 0.00254 0.00000 0.00249 2.09160 A5 2.10015 0.00118 -0.00688 0.00000 -0.00667 2.09348 A6 2.09329 -0.00107 0.00454 0.00000 0.00439 2.09768 A7 2.10021 0.00002 -0.00168 0.00000 -0.00164 2.09857 A8 2.09331 -0.00003 0.00073 0.00000 0.00071 2.09402 A9 2.08966 0.00000 0.00095 0.00000 0.00093 2.09059 A10 2.09405 -0.00014 -0.00027 0.00000 -0.00027 2.09378 A11 2.09472 0.00007 0.00016 0.00000 0.00016 2.09488 A12 2.09441 0.00007 0.00010 0.00000 0.00010 2.09451 A13 2.09784 -0.00026 0.00052 0.00000 0.00051 2.09835 A14 2.09257 0.00011 -0.00013 0.00000 -0.00012 2.09245 A15 2.09276 0.00015 -0.00040 0.00000 -0.00039 2.09237 A16 2.09818 -0.00013 -0.00069 0.00000 -0.00067 2.09751 A17 2.09132 0.00009 0.00077 0.00000 0.00076 2.09208 A18 2.09366 0.00003 -0.00008 0.00000 -0.00009 2.09357 A19 1.93596 0.00072 -0.00084 0.00000 -0.00096 1.93499 A20 1.95729 0.00095 0.00986 0.00000 0.00981 1.96709 A21 2.01734 -0.00180 -0.01300 0.00000 -0.01255 2.00479 A22 1.92436 -0.00094 0.00102 0.00000 0.00106 1.92541 A23 1.81869 0.00096 0.00895 0.00000 0.00892 1.82762 A24 1.80125 0.00000 -0.00623 0.00000 -0.00651 1.79474 A25 1.93942 0.00043 0.00129 0.00000 0.00126 1.94068 A26 2.00003 -0.00119 -0.01608 0.00000 -0.01608 1.98395 A27 1.89346 -0.00047 0.00270 0.00000 0.00281 1.89627 A28 1.84721 0.00051 -0.00436 0.00000 -0.00429 1.84292 A29 1.85606 0.00130 0.00198 0.00000 0.00199 1.85805 A30 1.92237 -0.00037 0.01561 0.00000 0.01552 1.93789 A31 2.15555 0.00070 0.00696 0.00000 0.00769 2.16324 A32 1.71259 0.00017 0.00163 0.00000 0.00203 1.71462 A33 1.90592 -0.00385 -0.00866 0.00000 -0.00871 1.89721 A34 1.96351 0.00064 0.00362 0.00000 0.00349 1.96700 D1 -0.02263 0.00010 0.00360 0.00000 0.00363 -0.01900 D2 3.08089 0.00041 0.01070 0.00000 0.01069 3.09157 D3 3.10295 -0.00014 -0.00161 0.00000 -0.00152 3.10143 D4 -0.07672 0.00017 0.00549 0.00000 0.00553 -0.07119 D5 0.00699 -0.00013 -0.00322 0.00000 -0.00322 0.00376 D6 3.14069 -0.00011 -0.00343 0.00000 -0.00341 3.13728 D7 -3.11828 0.00012 0.00218 0.00000 0.00211 -3.11618 D8 0.01543 0.00014 0.00197 0.00000 0.00191 0.01734 D9 1.24021 0.00035 -0.01120 0.00000 -0.01123 1.22898 D10 -2.95026 0.00050 -0.02700 0.00000 -0.02710 -2.97736 D11 -0.79426 -0.00119 -0.01597 0.00000 -0.01606 -0.81032 D12 -1.91766 0.00012 -0.01655 0.00000 -0.01652 -1.93417 D13 0.17505 0.00027 -0.03235 0.00000 -0.03238 0.14267 D14 2.33105 -0.00142 -0.02132 0.00000 -0.02134 2.30971 D15 0.02303 0.00001 -0.00138 0.00000 -0.00143 0.02160 D16 -3.11645 0.00002 -0.00109 0.00000 -0.00112 -3.11756 D17 -3.08063 -0.00036 -0.00828 0.00000 -0.00826 -3.08889 D18 0.06307 -0.00034 -0.00798 0.00000 -0.00794 0.05513 D19 -1.37613 -0.00056 0.03649 0.00000 0.03653 -1.33959 D20 2.74696 -0.00056 0.02846 0.00000 0.02863 2.77559 D21 0.68883 0.00000 0.03859 0.00000 0.03880 0.72763 D22 1.72730 -0.00022 0.04358 0.00000 0.04357 1.77087 D23 -0.43281 -0.00023 0.03555 0.00000 0.03567 -0.39714 D24 -2.49094 0.00034 0.04567 0.00000 0.04584 -2.44510 D25 -0.00763 -0.00008 -0.00125 0.00000 -0.00123 -0.00885 D26 3.13952 -0.00003 -0.00060 0.00000 -0.00059 3.13893 D27 3.13186 -0.00009 -0.00155 0.00000 -0.00154 3.13032 D28 -0.00418 -0.00004 -0.00090 0.00000 -0.00090 -0.00508 D29 -0.00822 0.00005 0.00169 0.00000 0.00171 -0.00652 D30 3.13984 0.00007 0.00209 0.00000 0.00207 -3.14127 D31 3.12782 -0.00001 0.00105 0.00000 0.00107 3.12889 D32 -0.00730 0.00002 0.00144 0.00000 0.00144 -0.00586 D33 0.00847 0.00006 0.00056 0.00000 0.00054 0.00902 D34 -3.12522 0.00004 0.00077 0.00000 0.00073 -3.12449 D35 -3.13960 0.00004 0.00017 0.00000 0.00017 -3.13942 D36 0.00989 0.00002 0.00038 0.00000 0.00036 0.01025 D37 -0.26725 -0.00062 -0.08442 0.00000 -0.08440 -0.35165 D38 1.86166 -0.00009 -0.08687 0.00000 -0.08671 1.77495 D39 -2.41039 -0.00076 -0.08485 0.00000 -0.08475 -2.49515 D40 1.00088 0.00042 -0.02032 0.00000 -0.02033 0.98055 D41 -1.04685 0.00094 -0.02215 0.00000 -0.02218 -1.06904 D42 -1.08659 -0.00056 -0.02439 0.00000 -0.02441 -1.11100 D43 -3.13432 -0.00003 -0.02621 0.00000 -0.02626 3.12260 D44 -3.08039 -0.00167 -0.02810 0.00000 -0.02810 -3.10849 D45 1.15506 -0.00115 -0.02993 0.00000 -0.02995 1.12511 D46 -0.49727 0.00009 0.06833 0.00000 0.06821 -0.42906 D47 1.50556 -0.00399 0.06058 0.00000 0.06058 1.56614 Item Value Threshold Converged? Maximum Force 0.007308 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.090752 0.001800 NO RMS Displacement 0.021106 0.001200 NO Predicted change in Energy=-7.288688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.726618 -0.757556 0.184048 2 6 0 -4.465892 -1.044029 -0.377464 3 6 0 -3.382017 -0.189195 -0.131412 4 6 0 -3.540955 0.929441 0.688031 5 6 0 -4.789359 1.206619 1.258917 6 6 0 -5.878546 0.372247 1.005319 7 1 0 -2.412360 -0.396106 -0.582397 8 1 0 -2.696869 1.589138 0.878654 9 1 0 -4.912046 2.079942 1.897847 10 1 0 -6.850686 0.600777 1.438469 11 6 0 -4.278140 -2.279210 -1.200713 12 1 0 -4.203904 -3.176720 -0.554685 13 1 0 -3.396977 -2.215341 -1.875479 14 6 0 -6.873353 -1.643155 -0.128030 15 1 0 -6.760472 -2.631438 0.359682 16 1 0 -7.843780 -1.250210 0.219361 17 8 0 -5.357099 -2.571066 -2.110127 18 16 0 -6.898670 -1.958280 -1.952193 19 8 0 -7.071775 -0.690285 -2.641945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409536 0.000000 3 C 2.433043 1.402165 0.000000 4 C 2.806613 2.425978 1.395742 0.000000 5 C 2.427300 2.801391 2.421142 1.400448 0.000000 6 C 1.405000 2.431773 2.800005 2.423937 1.395284 7 H 3.420876 2.163053 1.089236 2.155176 3.407241 8 H 3.894718 3.411869 2.156881 1.088127 2.160888 9 H 3.413507 3.890410 3.407032 2.160370 1.089025 10 H 2.163832 3.419099 3.888476 3.409619 2.156004 11 C 2.516164 1.496216 2.512887 3.795555 4.296759 12 H 2.952412 2.156018 3.127293 4.341014 4.779705 13 H 3.434241 2.181421 2.673436 4.059798 4.844892 14 C 1.482120 2.493399 3.781988 4.288249 3.793134 15 H 2.147355 2.885888 4.197580 4.811752 4.407334 16 H 2.174013 3.436400 4.599579 4.846116 4.055389 17 O 2.947644 2.475523 3.672815 4.835454 5.093496 18 S 2.716426 3.038755 4.337251 5.155964 4.977651 19 O 3.130528 3.470394 4.490899 5.116536 4.901468 6 7 8 9 10 6 C 0.000000 7 H 3.889171 0.000000 8 H 3.408803 2.481292 0.000000 9 H 2.155678 4.304748 2.487298 0.000000 10 H 1.088532 4.977591 4.306327 2.481387 0.000000 11 C 3.802381 2.722046 4.667795 5.385640 4.677349 12 H 4.222938 3.307902 5.199906 5.843704 5.024699 13 H 4.599217 2.439498 4.748628 5.914632 5.553456 14 C 2.517135 4.654250 5.376259 4.670370 2.736725 15 H 3.196367 4.978986 5.881791 5.289587 3.408684 16 H 2.666879 5.556315 5.915004 4.743658 2.428706 17 O 4.317523 3.966850 5.772083 6.155795 4.988379 18 S 3.901140 4.944058 6.184901 5.922560 4.248254 19 O 3.981872 5.102786 6.060544 5.740060 4.285498 11 12 13 14 15 11 C 0.000000 12 H 1.108326 0.000000 13 H 1.111682 1.822053 0.000000 14 C 2.879296 3.108024 3.932705 0.000000 15 H 2.953111 2.769375 4.059825 1.107839 0.000000 16 H 3.973568 4.190380 5.009381 1.103093 1.760976 17 O 1.440960 2.028811 2.005911 2.662472 2.841313 18 S 2.744976 3.270992 3.511953 1.851356 2.411848 19 O 3.522247 4.331708 4.051840 2.695756 3.588140 16 17 18 19 16 H 0.000000 17 O 3.654417 0.000000 18 S 2.471891 1.666401 0.000000 19 O 3.016054 2.600054 1.453800 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 -0.520251 -0.560971 0.502967 2 6 0 -0.662287 0.808973 0.203180 3 6 0 -1.878787 1.290301 -0.301317 4 6 0 -2.956861 0.422670 -0.483168 5 6 0 -2.821717 -0.935879 -0.171185 6 6 0 -1.609614 -1.427942 0.314096 7 1 0 -1.983900 2.344386 -0.554873 8 1 0 -3.900115 0.800367 -0.872572 9 1 0 -3.663595 -1.611797 -0.313845 10 1 0 -1.504629 -2.487572 0.540069 11 6 0 0.470790 1.751426 0.461213 12 1 0 0.550035 1.987197 1.541268 13 1 0 0.394335 2.687459 -0.133625 14 6 0 0.788180 -1.061665 0.986698 15 1 0 0.998759 -0.704387 2.013985 16 1 0 0.850306 -2.161864 1.036867 17 8 0 1.771789 1.248118 0.100035 18 16 0 2.122976 -0.369336 -0.093356 19 8 0 1.907520 -0.831355 -1.454845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9645962 0.7795111 0.6537029 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9504818905 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004586 0.000121 0.001850 Ang= -0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006957 -0.000146 -0.002625 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.764228373333E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125315 0.001988686 0.000415291 2 6 -0.001024659 0.000778989 0.001481146 3 6 -0.000422904 -0.000217629 -0.000095599 4 6 -0.000572046 0.000039810 0.000109520 5 6 0.000372157 -0.000185973 -0.000248772 6 6 -0.000423521 -0.000376175 -0.000903523 7 1 0.000086606 -0.000089033 0.000023330 8 1 0.000064733 0.000051731 0.000046366 9 1 0.000010006 0.000090583 0.000048504 10 1 0.000116682 0.000018347 -0.000048448 11 6 -0.001576987 -0.000062440 -0.004815006 12 1 0.001435190 -0.000675155 0.000117275 13 1 -0.000634880 -0.000682307 0.001084209 14 6 0.000566720 -0.003725403 -0.002356375 15 1 -0.000215470 0.000431336 0.000703285 16 1 0.000928590 0.001219387 -0.002047682 17 8 0.003981359 -0.000876936 0.002117191 18 16 -0.003043333 -0.000317372 0.003163913 19 8 0.000226441 0.002589554 0.001205375 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815006 RMS 0.001426256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004436769 RMS 0.000913335 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 15 16 18 17 19 ITU= 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00683 0.01146 0.01221 0.01436 Eigenvalues --- 0.01561 0.01995 0.02214 0.02727 0.02803 Eigenvalues --- 0.02955 0.02990 0.04238 0.04446 0.05293 Eigenvalues --- 0.06140 0.06797 0.06950 0.08359 0.09086 Eigenvalues --- 0.09348 0.09958 0.10868 0.11032 0.11077 Eigenvalues --- 0.11882 0.14325 0.15221 0.15628 0.16178 Eigenvalues --- 0.17056 0.22047 0.24869 0.25249 0.25395 Eigenvalues --- 0.25822 0.26079 0.26225 0.27050 0.27499 Eigenvalues --- 0.27778 0.32198 0.32463 0.38761 0.45636 Eigenvalues --- 0.48607 0.52876 0.54092 0.54737 0.70118 Eigenvalues --- 1.27397 RFO step: Lambda=-3.07968806D-04 EMin= 1.45518784D-03 Quartic linear search produced a step of -0.00024. Iteration 1 RMS(Cart)= 0.02549284 RMS(Int)= 0.00081155 Iteration 2 RMS(Cart)= 0.00086789 RMS(Int)= 0.00015960 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00015960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66364 -0.00045 0.00000 -0.00222 -0.00224 2.66139 R2 2.65506 -0.00086 0.00000 -0.00048 -0.00050 2.65456 R3 2.80080 -0.00030 0.00000 0.00029 0.00040 2.80120 R4 2.64971 -0.00043 0.00000 0.00020 0.00017 2.64988 R5 2.82744 0.00182 0.00000 0.00297 0.00290 2.83034 R6 2.63757 0.00003 0.00000 -0.00003 -0.00001 2.63756 R7 2.05836 0.00008 0.00000 0.00001 0.00001 2.05836 R8 2.64646 -0.00053 0.00000 -0.00146 -0.00141 2.64505 R9 2.05626 0.00009 0.00000 0.00024 0.00024 2.05650 R10 2.63670 -0.00013 0.00000 0.00004 0.00007 2.63677 R11 2.05796 0.00010 0.00000 -0.00007 -0.00007 2.05789 R12 2.05703 -0.00012 0.00000 0.00009 0.00009 2.05712 R13 2.09443 0.00071 0.00000 0.00265 0.00265 2.09708 R14 2.10077 -0.00120 0.00000 0.00227 0.00227 2.10305 R15 2.72302 -0.00254 0.00000 0.00278 0.00268 2.72570 R16 2.09351 -0.00010 0.00000 -0.00077 -0.00077 2.09274 R17 2.08454 -0.00103 0.00000 0.00015 0.00015 2.08470 R18 3.49856 -0.00444 0.00000 -0.01531 -0.01526 3.48329 R19 3.14904 0.00275 0.00000 -0.00230 -0.00233 3.14671 R20 2.74728 0.00166 0.00000 0.00463 0.00463 2.75192 A1 2.08634 0.00054 0.00000 0.00159 0.00160 2.08794 A2 2.07911 -0.00031 0.00000 0.00357 0.00334 2.08246 A3 2.11753 -0.00023 0.00000 -0.00516 -0.00493 2.11260 A4 2.09160 -0.00039 0.00000 -0.00211 -0.00203 2.08957 A5 2.09348 0.00089 0.00000 0.00763 0.00723 2.10071 A6 2.09768 -0.00049 0.00000 -0.00544 -0.00513 2.09256 A7 2.09857 0.00007 0.00000 0.00126 0.00118 2.09976 A8 2.09402 -0.00006 0.00000 -0.00003 0.00000 2.09402 A9 2.09059 0.00000 0.00000 -0.00123 -0.00119 2.08940 A10 2.09378 0.00004 0.00000 0.00022 0.00023 2.09401 A11 2.09488 0.00000 0.00000 -0.00040 -0.00041 2.09447 A12 2.09451 -0.00004 0.00000 0.00018 0.00017 2.09468 A13 2.09835 -0.00012 0.00000 -0.00117 -0.00115 2.09721 A14 2.09245 0.00003 0.00000 0.00059 0.00058 2.09303 A15 2.09237 0.00008 0.00000 0.00058 0.00057 2.09294 A16 2.09751 -0.00013 0.00000 0.00028 0.00023 2.09774 A17 2.09208 0.00010 0.00000 -0.00029 -0.00026 2.09181 A18 2.09357 0.00003 0.00000 0.00002 0.00004 2.09361 A19 1.93499 0.00065 0.00000 0.00846 0.00843 1.94342 A20 1.96709 0.00027 0.00000 -0.00822 -0.00802 1.95908 A21 2.00479 -0.00133 0.00000 0.00562 0.00477 2.00957 A22 1.92541 -0.00097 0.00000 -0.02313 -0.02319 1.90223 A23 1.82762 0.00086 0.00000 0.01603 0.01616 1.84378 A24 1.79474 0.00049 0.00000 0.00098 0.00122 1.79595 A25 1.94068 0.00038 0.00000 0.00768 0.00759 1.94827 A26 1.98395 -0.00034 0.00000 -0.00860 -0.00855 1.97540 A27 1.89627 -0.00057 0.00000 0.00518 0.00524 1.90151 A28 1.84292 0.00049 0.00000 -0.00043 -0.00040 1.84252 A29 1.85805 0.00134 0.00000 -0.01228 -0.01234 1.84571 A30 1.93789 -0.00116 0.00000 0.00807 0.00811 1.94600 A31 2.16324 -0.00037 0.00000 0.00918 0.00826 2.17150 A32 1.71462 0.00089 0.00000 -0.00782 -0.00825 1.70637 A33 1.89721 -0.00317 0.00000 0.00013 0.00023 1.89744 A34 1.96700 0.00028 0.00000 0.00075 0.00075 1.96775 D1 -0.01900 0.00024 0.00000 0.00453 0.00457 -0.01443 D2 3.09157 0.00063 0.00000 0.00724 0.00734 3.09892 D3 3.10143 0.00002 0.00000 0.00501 0.00509 3.10651 D4 -0.07119 0.00042 0.00000 0.00772 0.00787 -0.06333 D5 0.00376 -0.00023 0.00000 -0.00240 -0.00242 0.00134 D6 3.13728 -0.00014 0.00000 -0.00129 -0.00130 3.13598 D7 -3.11618 -0.00001 0.00000 -0.00300 -0.00306 -3.11924 D8 0.01734 0.00008 0.00000 -0.00189 -0.00193 0.01541 D9 1.22898 0.00053 0.00000 -0.00079 -0.00079 1.22819 D10 -2.97736 0.00120 0.00000 -0.00175 -0.00177 -2.97913 D11 -0.81032 -0.00098 0.00000 0.00661 0.00669 -0.80364 D12 -1.93417 0.00032 0.00000 -0.00021 -0.00018 -1.93435 D13 0.14267 0.00099 -0.00001 -0.00117 -0.00116 0.14151 D14 2.30971 -0.00118 0.00000 0.00718 0.00730 2.31701 D15 0.02160 -0.00008 0.00000 -0.00350 -0.00352 0.01808 D16 -3.11756 0.00001 0.00000 -0.00351 -0.00351 -3.12107 D17 -3.08889 -0.00050 0.00000 -0.00646 -0.00651 -3.09540 D18 0.05513 -0.00042 0.00000 -0.00646 -0.00650 0.04863 D19 -1.33959 -0.00075 0.00001 -0.08932 -0.08924 -1.42884 D20 2.77559 -0.00018 0.00000 -0.05924 -0.05934 2.71625 D21 0.72763 -0.00006 0.00001 -0.05846 -0.05838 0.66925 D22 1.77087 -0.00035 0.00001 -0.08653 -0.08640 1.68446 D23 -0.39714 0.00022 0.00001 -0.05645 -0.05650 -0.45364 D24 -2.44510 0.00034 0.00001 -0.05567 -0.05554 -2.50064 D25 -0.00885 -0.00009 0.00000 0.00031 0.00031 -0.00854 D26 3.13893 0.00001 0.00000 0.00049 0.00050 3.13943 D27 3.13032 -0.00017 0.00000 0.00032 0.00030 3.13062 D28 -0.00508 -0.00008 0.00000 0.00050 0.00048 -0.00460 D29 -0.00652 0.00009 0.00000 0.00182 0.00183 -0.00469 D30 -3.14127 0.00009 0.00000 0.00129 0.00129 -3.13997 D31 3.12889 -0.00001 0.00000 0.00164 0.00165 3.13053 D32 -0.00586 -0.00001 0.00000 0.00111 0.00111 -0.00475 D33 0.00902 0.00007 0.00000 -0.00075 -0.00076 0.00825 D34 -3.12449 -0.00001 0.00000 -0.00186 -0.00189 -3.12638 D35 -3.13942 0.00007 0.00000 -0.00023 -0.00022 -3.13965 D36 0.01025 -0.00001 0.00000 -0.00134 -0.00135 0.00890 D37 -0.35165 -0.00039 -0.00001 0.08568 0.08570 -0.26595 D38 1.77495 0.00025 -0.00001 0.11100 0.11107 1.88602 D39 -2.49515 -0.00030 -0.00001 0.09199 0.09209 -2.40306 D40 0.98055 0.00068 0.00000 0.01188 0.01160 0.99215 D41 -1.06904 0.00105 0.00000 0.01457 0.01444 -1.05460 D42 -1.11100 -0.00022 0.00000 0.00688 0.00676 -1.10424 D43 3.12260 0.00015 0.00000 0.00958 0.00960 3.13220 D44 -3.10849 -0.00096 0.00000 0.01020 0.01012 -3.09837 D45 1.12511 -0.00060 -0.00001 0.01290 0.01296 1.13807 D46 -0.42906 0.00013 0.00001 -0.06025 -0.06025 -0.48931 D47 1.56614 -0.00292 0.00001 -0.06394 -0.06403 1.50211 Item Value Threshold Converged? Maximum Force 0.004437 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.166735 0.001800 NO RMS Displacement 0.025470 0.001200 NO Predicted change in Energy=-1.637892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.729787 -0.754616 0.181225 2 6 0 -4.469944 -1.046467 -0.376508 3 6 0 -3.383674 -0.196702 -0.123069 4 6 0 -3.541142 0.922712 0.695586 5 6 0 -4.790402 1.206688 1.259385 6 6 0 -5.881418 0.376224 1.000667 7 1 0 -2.412084 -0.407906 -0.567871 8 1 0 -2.694276 1.577754 0.890602 9 1 0 -4.912583 2.081171 1.896758 10 1 0 -6.854771 0.608139 1.429390 11 6 0 -4.276769 -2.277328 -1.207725 12 1 0 -4.115672 -3.172758 -0.572311 13 1 0 -3.424243 -2.177840 -1.916113 14 6 0 -6.882130 -1.633947 -0.128910 15 1 0 -6.782561 -2.623964 0.357254 16 1 0 -7.845613 -1.227234 0.222195 17 8 0 -5.379649 -2.609818 -2.075806 18 16 0 -6.909937 -1.967176 -1.941606 19 8 0 -7.052860 -0.701359 -2.647260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408349 0.000000 3 C 2.430660 1.402254 0.000000 4 C 2.805024 2.426875 1.395736 0.000000 5 C 2.427259 2.802774 2.420654 1.399700 0.000000 6 C 1.404734 2.431649 2.798169 2.422522 1.395321 7 H 3.418846 2.163138 1.089240 2.154447 3.406197 8 H 3.893262 3.412492 2.156732 1.088252 2.160424 9 H 3.413585 3.891759 3.406754 2.160022 1.088988 10 H 2.163471 3.418536 3.886697 3.408454 2.156104 11 C 2.521725 1.497751 2.510598 3.795260 4.299862 12 H 3.003430 2.164477 3.097507 4.325566 4.794780 13 H 3.426357 2.178045 2.672370 4.055620 4.837893 14 C 1.482330 2.495010 3.782182 4.287015 3.791029 15 H 2.152622 2.893977 4.204134 4.816656 4.410945 16 H 2.168356 3.433113 4.592396 4.834753 4.041541 17 O 2.942544 2.481783 3.690560 4.851751 5.102591 18 S 2.714677 3.041513 4.344674 5.162850 4.981184 19 O 3.123089 3.456424 4.482092 5.113158 4.901147 6 7 8 9 10 6 C 0.000000 7 H 3.887345 0.000000 8 H 3.407882 2.479844 0.000000 9 H 2.156030 4.303766 2.487301 0.000000 10 H 1.088579 4.975828 4.305829 2.482005 0.000000 11 C 3.806998 2.716836 4.665717 5.388747 4.682562 12 H 4.264668 3.247558 5.169898 5.859620 5.079827 13 H 4.590050 2.444358 4.744996 5.906972 5.542796 14 C 2.513595 4.655875 5.375179 4.667392 2.730568 15 H 3.197995 4.986766 5.886677 5.291993 3.406050 16 H 2.652387 5.551463 5.903473 4.727829 2.409913 17 O 4.316585 3.991081 5.791940 6.164803 4.981730 18 S 3.899532 4.954710 6.193523 5.925503 4.242512 19 O 3.980054 5.093798 6.058719 5.742069 4.286385 11 12 13 14 15 11 C 0.000000 12 H 1.109728 0.000000 13 H 1.112884 1.809348 0.000000 14 C 2.892349 3.196534 3.930253 0.000000 15 H 2.974611 2.877075 4.079893 1.107431 0.000000 16 H 3.985476 4.281211 5.002452 1.103173 1.760448 17 O 1.442380 2.043290 2.008910 2.645784 2.808584 18 S 2.751063 3.337111 3.492147 1.843280 2.394234 19 O 3.501803 4.363519 3.985151 2.690902 3.577230 16 17 18 19 16 H 0.000000 17 O 3.643258 0.000000 18 S 2.470838 1.665166 0.000000 19 O 3.023040 2.601617 1.456251 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 -0.519154 -0.560520 0.495618 2 6 0 -0.661194 0.808701 0.198120 3 6 0 -1.882245 1.289876 -0.295662 4 6 0 -2.961392 0.422548 -0.472479 5 6 0 -2.824069 -0.936269 -0.166018 6 6 0 -1.608503 -1.427991 0.310982 7 1 0 -1.990742 2.344576 -0.545223 8 1 0 -3.907399 0.801646 -0.854117 9 1 0 -3.666190 -1.612435 -0.305759 10 1 0 -1.501154 -2.487888 0.534809 11 6 0 0.472041 1.757577 0.440340 12 1 0 0.514493 2.073217 1.503386 13 1 0 0.408665 2.662786 -0.203936 14 6 0 0.788947 -1.067295 0.974528 15 1 0 1.011524 -0.716552 2.001096 16 1 0 0.837527 -2.168426 1.020809 17 8 0 1.782539 1.237216 0.136566 18 16 0 2.124981 -0.376391 -0.090998 19 8 0 1.900837 -0.811520 -1.462526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699326 0.7788448 0.6528536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9509562091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000961 -0.000259 0.000172 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.765489362601E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286253 0.001236176 0.000526907 2 6 -0.000840849 -0.000590875 0.001029388 3 6 -0.000054816 -0.000159688 -0.000203738 4 6 0.000031913 -0.000007284 -0.000105749 5 6 -0.000168143 -0.000111590 -0.000022535 6 6 -0.000291665 -0.000015000 -0.000496369 7 1 0.000098425 -0.000092638 -0.000021747 8 1 0.000062086 0.000030213 0.000039034 9 1 -0.000021862 0.000087254 0.000051887 10 1 0.000140384 0.000078749 -0.000031649 11 6 -0.000385581 0.000892671 -0.005722261 12 1 -0.001519057 0.000208121 -0.000548886 13 1 -0.000857424 -0.000291643 0.000670212 14 6 -0.000263495 -0.003402744 -0.000870347 15 1 0.000341381 0.000389042 0.001923462 16 1 0.000361851 0.000950123 -0.002245620 17 8 0.005996800 -0.001940720 0.003633418 18 16 -0.002665839 0.001803322 0.000658570 19 8 0.000322143 0.000936512 0.001736024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005996800 RMS 0.001523495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004841547 RMS 0.000901828 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 17 19 20 DE= -1.26D-04 DEPred=-1.64D-04 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.2613D-01 7.7991D-01 Trust test= 7.70D-01 RLast= 2.60D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00111 0.00684 0.01138 0.01220 0.01424 Eigenvalues --- 0.01524 0.01945 0.02273 0.02727 0.02805 Eigenvalues --- 0.02988 0.04014 0.04282 0.04482 0.05557 Eigenvalues --- 0.06141 0.06821 0.07137 0.08476 0.09065 Eigenvalues --- 0.09345 0.10007 0.10868 0.11037 0.11080 Eigenvalues --- 0.12443 0.14480 0.15338 0.15664 0.16172 Eigenvalues --- 0.17052 0.21415 0.25106 0.25215 0.25314 Eigenvalues --- 0.25747 0.25882 0.26173 0.27044 0.27499 Eigenvalues --- 0.27639 0.32166 0.33456 0.42889 0.44251 Eigenvalues --- 0.47991 0.52877 0.54192 0.54757 0.70124 Eigenvalues --- 1.08654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.18521290D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85494 0.14506 Iteration 1 RMS(Cart)= 0.02544808 RMS(Int)= 0.00078081 Iteration 2 RMS(Cart)= 0.00094107 RMS(Int)= 0.00029252 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00029252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66139 0.00034 0.00033 0.00166 0.00198 2.66338 R2 2.65456 -0.00031 0.00007 0.00076 0.00080 2.65536 R3 2.80120 -0.00012 -0.00006 0.00270 0.00280 2.80400 R4 2.64988 -0.00015 -0.00002 0.00252 0.00244 2.65232 R5 2.83034 0.00067 -0.00042 -0.00217 -0.00266 2.82768 R6 2.63756 0.00006 0.00000 -0.00106 -0.00102 2.63654 R7 2.05836 0.00011 0.00000 0.00012 0.00012 2.05849 R8 2.64505 0.00016 0.00020 -0.00015 0.00015 2.64520 R9 2.05650 0.00007 -0.00003 0.00003 -0.00001 2.05649 R10 2.63677 -0.00009 -0.00001 -0.00086 -0.00082 2.63596 R11 2.05789 0.00010 0.00001 -0.00016 -0.00015 2.05774 R12 2.05712 -0.00012 -0.00001 -0.00005 -0.00006 2.05705 R13 2.09708 -0.00070 -0.00038 -0.00132 -0.00171 2.09538 R14 2.10305 -0.00111 -0.00033 -0.00021 -0.00053 2.10251 R15 2.72570 -0.00484 -0.00039 -0.00218 -0.00274 2.72296 R16 2.09274 0.00053 0.00011 0.00131 0.00142 2.09416 R17 2.08470 -0.00068 -0.00002 0.00029 0.00027 2.08496 R18 3.48329 -0.00244 0.00221 0.00382 0.00613 3.48942 R19 3.14671 0.00299 0.00034 -0.00672 -0.00649 3.14022 R20 2.75192 -0.00006 -0.00067 0.00449 0.00382 2.75574 A1 2.08794 0.00025 -0.00023 0.00125 0.00104 2.08898 A2 2.08246 -0.00050 -0.00049 0.00623 0.00532 2.08778 A3 2.11260 0.00024 0.00072 -0.00741 -0.00631 2.10629 A4 2.08957 -0.00020 0.00029 -0.00386 -0.00345 2.08613 A5 2.10071 0.00100 -0.00105 0.01453 0.01282 2.11353 A6 2.09256 -0.00080 0.00074 -0.01045 -0.00920 2.08336 A7 2.09976 0.00001 -0.00017 0.00243 0.00214 2.10189 A8 2.09402 -0.00006 0.00000 -0.00123 -0.00117 2.09285 A9 2.08940 0.00004 0.00017 -0.00119 -0.00096 2.08844 A10 2.09401 0.00002 -0.00003 0.00023 0.00022 2.09423 A11 2.09447 -0.00001 0.00006 -0.00006 -0.00002 2.09446 A12 2.09468 -0.00002 -0.00002 -0.00017 -0.00020 2.09448 A13 2.09721 0.00002 0.00017 -0.00095 -0.00075 2.09646 A14 2.09303 0.00000 -0.00008 0.00024 0.00013 2.09316 A15 2.09294 -0.00002 -0.00008 0.00072 0.00062 2.09356 A16 2.09774 -0.00011 -0.00003 0.00095 0.00083 2.09856 A17 2.09181 0.00016 0.00004 -0.00086 -0.00077 2.09104 A18 2.09361 -0.00005 -0.00001 -0.00009 -0.00005 2.09356 A19 1.94342 0.00031 -0.00122 -0.00589 -0.00685 1.93657 A20 1.95908 0.00033 0.00116 -0.00249 -0.00101 1.95807 A21 2.00957 -0.00012 -0.00069 0.00425 0.00219 2.01176 A22 1.90223 0.00028 0.00336 0.01224 0.01554 1.91777 A23 1.84378 -0.00087 -0.00234 -0.01282 -0.01468 1.82910 A24 1.79595 0.00000 -0.00018 0.00570 0.00587 1.80182 A25 1.94827 -0.00045 -0.00110 -0.00768 -0.00904 1.93923 A26 1.97540 0.00042 0.00124 -0.00485 -0.00345 1.97196 A27 1.90151 -0.00116 -0.00076 -0.00481 -0.00539 1.89612 A28 1.84252 0.00035 0.00006 -0.00068 -0.00070 1.84182 A29 1.84571 0.00207 0.00179 0.01281 0.01448 1.86019 A30 1.94600 -0.00108 -0.00118 0.00655 0.00533 1.95133 A31 2.17150 -0.00073 -0.00120 0.01345 0.01046 2.18196 A32 1.70637 0.00109 0.00120 -0.01278 -0.01235 1.69403 A33 1.89744 -0.00259 -0.00003 -0.00554 -0.00530 1.89215 A34 1.96775 0.00030 -0.00011 0.00757 0.00735 1.97509 D1 -0.01443 0.00054 -0.00066 0.00380 0.00319 -0.01124 D2 3.09892 0.00105 -0.00107 0.01264 0.01175 3.11067 D3 3.10651 0.00047 -0.00074 0.00707 0.00649 3.11301 D4 -0.06333 0.00097 -0.00114 0.01591 0.01506 -0.04827 D5 0.00134 -0.00044 0.00035 -0.00232 -0.00199 -0.00065 D6 3.13598 -0.00020 0.00019 -0.00126 -0.00106 3.13492 D7 -3.11924 -0.00035 0.00044 -0.00581 -0.00547 -3.12471 D8 0.01541 -0.00012 0.00028 -0.00475 -0.00455 0.01086 D9 1.22819 0.00101 0.00011 0.01707 0.01712 1.24531 D10 -2.97913 0.00143 0.00026 0.00740 0.00755 -2.97158 D11 -0.80364 -0.00055 -0.00097 0.00882 0.00797 -0.79567 D12 -1.93435 0.00094 0.00003 0.02049 0.02055 -1.91380 D13 0.14151 0.00136 0.00017 0.01082 0.01098 0.15250 D14 2.31701 -0.00062 -0.00106 0.01224 0.01140 2.32841 D15 0.01808 -0.00028 0.00051 -0.00201 -0.00154 0.01654 D16 -3.12107 -0.00003 0.00051 -0.00257 -0.00208 -3.12315 D17 -3.09540 -0.00081 0.00094 -0.01122 -0.01031 -3.10572 D18 0.04863 -0.00057 0.00094 -0.01178 -0.01085 0.03778 D19 -1.42884 0.00065 0.01295 -0.06816 -0.05505 -1.48389 D20 2.71625 -0.00018 0.00861 -0.07795 -0.06949 2.64675 D21 0.66925 -0.00034 0.00847 -0.08655 -0.07799 0.59125 D22 1.68446 0.00117 0.01253 -0.05919 -0.04641 1.63805 D23 -0.45364 0.00034 0.00820 -0.06899 -0.06085 -0.51449 D24 -2.50064 0.00018 0.00806 -0.07759 -0.06935 -2.56999 D25 -0.00854 -0.00009 -0.00005 -0.00128 -0.00131 -0.00985 D26 3.13943 0.00008 -0.00007 -0.00081 -0.00087 3.13856 D27 3.13062 -0.00034 -0.00004 -0.00072 -0.00078 3.12984 D28 -0.00460 -0.00016 -0.00007 -0.00025 -0.00033 -0.00493 D29 -0.00469 0.00019 -0.00027 0.00273 0.00249 -0.00220 D30 -3.13997 0.00012 -0.00019 0.00174 0.00155 -3.13842 D31 3.13053 0.00002 -0.00024 0.00226 0.00204 3.13257 D32 -0.00475 -0.00005 -0.00016 0.00127 0.00110 -0.00365 D33 0.00825 0.00007 0.00011 -0.00093 -0.00083 0.00742 D34 -3.12638 -0.00016 0.00027 -0.00198 -0.00176 -3.12814 D35 -3.13965 0.00014 0.00003 0.00006 0.00011 -3.13954 D36 0.00890 -0.00009 0.00020 -0.00099 -0.00082 0.00808 D37 -0.26595 0.00006 -0.01243 0.13370 0.12135 -0.14460 D38 1.88602 -0.00026 -0.01611 0.11935 0.10323 1.98925 D39 -2.40306 -0.00028 -0.01336 0.13037 0.11719 -2.28587 D40 0.99215 0.00047 -0.00168 0.01981 0.01757 1.00972 D41 -1.05460 0.00049 -0.00209 0.01902 0.01666 -1.03794 D42 -1.10424 0.00044 -0.00098 0.02422 0.02301 -1.08123 D43 3.13220 0.00047 -0.00139 0.02344 0.02210 -3.12888 D44 -3.09837 -0.00060 -0.00147 0.01468 0.01294 -3.08543 D45 1.13807 -0.00058 -0.00188 0.01389 0.01203 1.15010 D46 -0.48931 -0.00036 0.00874 -0.09834 -0.08970 -0.57901 D47 1.50211 -0.00264 0.00929 -0.10872 -0.09972 1.40239 Item Value Threshold Converged? Maximum Force 0.004842 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.110741 0.001800 NO RMS Displacement 0.025404 0.001200 NO Predicted change in Energy=-1.603530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.734103 -0.754705 0.177645 2 6 0 -4.473297 -1.051916 -0.377724 3 6 0 -3.385372 -0.204392 -0.116838 4 6 0 -3.541659 0.914416 0.701951 5 6 0 -4.792452 1.204130 1.259588 6 6 0 -5.884677 0.377473 0.996156 7 1 0 -2.412192 -0.418608 -0.556855 8 1 0 -2.692738 1.565297 0.901887 9 1 0 -4.913984 2.079240 1.896090 10 1 0 -6.858981 0.612309 1.421026 11 6 0 -4.268305 -2.270595 -1.221437 12 1 0 -4.057070 -3.158224 -0.591368 13 1 0 -3.453929 -2.133379 -1.966988 14 6 0 -6.893904 -1.628852 -0.126381 15 1 0 -6.799702 -2.608488 0.383043 16 1 0 -7.853282 -1.207387 0.218964 17 8 0 -5.396258 -2.654436 -2.031785 18 16 0 -6.910985 -1.977334 -1.939642 19 8 0 -7.016627 -0.708975 -2.651448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409398 0.000000 3 C 2.430247 1.403545 0.000000 4 C 2.804937 2.429013 1.395196 0.000000 5 C 2.427827 2.805778 2.420404 1.399778 0.000000 6 C 1.405155 2.433658 2.797114 2.421694 1.394889 7 H 3.418705 2.163635 1.089304 2.153425 3.405639 8 H 3.893178 3.414322 2.156233 1.088250 2.160368 9 H 3.414219 3.894685 3.406392 2.160106 1.088909 10 H 2.163348 3.420034 3.885613 3.407780 2.155657 11 C 2.530596 1.496346 2.503778 3.791006 4.301619 12 H 3.029970 2.157643 3.066183 4.304035 4.795514 13 H 3.420436 2.175875 2.673714 4.052158 4.831294 14 C 1.483813 2.501073 3.786684 4.288577 3.789828 15 H 2.148068 2.900663 4.205616 4.809095 4.396980 16 H 2.167382 3.435769 4.591403 4.829639 4.033236 17 O 2.933377 2.481098 3.703161 4.863081 5.107470 18 S 2.713444 3.039459 4.346940 5.166487 4.984473 19 O 3.106562 3.428696 4.457001 5.094711 4.889082 6 7 8 9 10 6 C 0.000000 7 H 3.886353 0.000000 8 H 3.407094 2.478409 0.000000 9 H 2.155954 4.302923 2.487269 0.000000 10 H 1.088545 4.974810 4.305261 2.482053 0.000000 11 C 3.813481 2.704936 4.658860 5.390448 4.690985 12 H 4.285036 3.195671 5.138372 5.861124 5.110513 13 H 4.581826 2.452373 4.742369 5.899262 5.532795 14 C 2.510770 4.662160 5.376776 4.664806 2.723690 15 H 3.182631 4.992917 5.878506 5.274470 3.384443 16 H 2.644090 5.552434 5.897912 4.717429 2.396847 17 O 4.312708 4.009863 5.807030 6.169966 4.973236 18 S 3.900940 4.957909 6.198236 5.929304 4.242999 19 O 3.970729 5.066798 6.041069 5.733702 4.284353 11 12 13 14 15 11 C 0.000000 12 H 1.108825 0.000000 13 H 1.112601 1.818355 0.000000 14 C 2.916290 3.256196 3.933930 0.000000 15 H 3.016040 2.962045 4.116135 1.108184 0.000000 16 H 4.007147 4.344379 4.999015 1.103314 1.760692 17 O 1.440929 2.030278 2.012049 2.631602 2.793413 18 S 2.754193 3.370040 3.460684 1.846523 2.409482 19 O 3.469418 4.359096 3.897464 2.690204 3.586550 16 17 18 19 16 H 0.000000 17 O 3.632738 0.000000 18 S 2.477968 1.661732 0.000000 19 O 3.031117 2.606606 1.458274 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 -0.516431 -0.564064 0.487856 2 6 0 -0.654454 0.808107 0.197170 3 6 0 -1.879812 1.292989 -0.285868 4 6 0 -2.962171 0.429951 -0.459753 5 6 0 -2.826379 -0.931259 -0.163028 6 6 0 -1.609428 -1.427802 0.304081 7 1 0 -1.988210 2.349289 -0.528894 8 1 0 -3.909950 0.813867 -0.832056 9 1 0 -3.670906 -1.604464 -0.301921 10 1 0 -1.503127 -2.488989 0.522055 11 6 0 0.476523 1.762552 0.418473 12 1 0 0.495589 2.118253 1.468524 13 1 0 0.434542 2.631790 -0.274740 14 6 0 0.788748 -1.085216 0.963892 15 1 0 0.997577 -0.752155 2.000007 16 1 0 0.827264 -2.187433 0.994518 17 8 0 1.792027 1.221045 0.189347 18 16 0 2.127212 -0.381373 -0.095715 19 8 0 1.880754 -0.782261 -1.475972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9730833 0.7793622 0.6533865 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0288493248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003526 -0.000572 0.000939 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.767503226310E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267340 0.000528632 -0.000037575 2 6 -0.001344917 0.002257131 0.001975835 3 6 -0.000380341 -0.000576147 -0.000255583 4 6 0.000025903 0.000132073 0.000007281 5 6 -0.000031734 -0.000092140 0.000034995 6 6 -0.000036150 -0.000269882 -0.000551436 7 1 0.000092451 -0.000081471 -0.000042321 8 1 0.000073472 0.000053929 0.000035055 9 1 -0.000031183 0.000113838 0.000046892 10 1 0.000111780 0.000111909 -0.000027729 11 6 -0.002219852 0.000644998 -0.004726113 12 1 -0.000241941 -0.000672245 -0.000515783 13 1 -0.000554773 -0.000690400 0.001028712 14 6 0.000599444 -0.002640710 -0.001020100 15 1 -0.000051315 0.000393149 0.000526293 16 1 0.000369595 0.000596753 -0.002733676 17 8 0.005546186 -0.002574638 0.001229542 18 16 -0.002584548 0.003310647 0.002838324 19 8 0.000390582 -0.000545424 0.002187385 ------------------------------------------------------------------- Cartesian Forces: Max 0.005546186 RMS 0.001504853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004229567 RMS 0.000928839 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -2.01D-04 DEPred=-1.60D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 2.1213D-01 8.8571D-01 Trust test= 1.26D+00 RLast= 2.95D-01 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 ITU= 0 Eigenvalues --- 0.00065 0.00728 0.01126 0.01223 0.01386 Eigenvalues --- 0.01631 0.01946 0.02274 0.02727 0.02803 Eigenvalues --- 0.02986 0.03898 0.04317 0.05480 0.05913 Eigenvalues --- 0.06223 0.06911 0.06988 0.08501 0.08973 Eigenvalues --- 0.09352 0.10134 0.10868 0.11040 0.11080 Eigenvalues --- 0.13802 0.14410 0.15430 0.15704 0.16699 Eigenvalues --- 0.17800 0.18942 0.25049 0.25129 0.25342 Eigenvalues --- 0.25702 0.25891 0.26331 0.27046 0.27500 Eigenvalues --- 0.27780 0.32219 0.36104 0.37678 0.44993 Eigenvalues --- 0.48449 0.52897 0.54195 0.54794 0.70057 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-1.22557413D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44170 0.02670 -0.46840 Iteration 1 RMS(Cart)= 0.04088656 RMS(Int)= 0.00244790 Iteration 2 RMS(Cart)= 0.00255969 RMS(Int)= 0.00121335 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00121334 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66338 -0.00106 -0.00018 -0.00173 -0.00203 2.66135 R2 2.65536 -0.00035 0.00012 -0.00069 -0.00072 2.65464 R3 2.80400 -0.00042 0.00142 0.00378 0.00602 2.81002 R4 2.65232 -0.00051 0.00116 0.00043 0.00135 2.65367 R5 2.82768 0.00227 0.00019 0.00142 0.00109 2.82878 R6 2.63654 0.00011 -0.00046 0.00041 0.00009 2.63663 R7 2.05849 0.00012 0.00006 -0.00003 0.00002 2.05851 R8 2.64520 -0.00002 -0.00060 0.00099 0.00077 2.64596 R9 2.05649 0.00010 0.00011 -0.00026 -0.00016 2.05634 R10 2.63596 0.00001 -0.00033 0.00057 0.00047 2.63643 R11 2.05774 0.00012 -0.00010 -0.00006 -0.00016 2.05758 R12 2.05705 -0.00009 0.00001 -0.00086 -0.00085 2.05620 R13 2.09538 0.00020 0.00049 0.00006 0.00055 2.09592 R14 2.10251 -0.00118 0.00083 -0.00178 -0.00095 2.10156 R15 2.72296 -0.00361 0.00005 -0.00641 -0.00737 2.71559 R16 2.09416 -0.00011 0.00027 -0.00032 -0.00005 2.09412 R17 2.08496 -0.00095 0.00019 0.00013 0.00031 2.08528 R18 3.48942 -0.00423 -0.00444 -0.01455 -0.01817 3.47126 R19 3.14022 0.00292 -0.00396 0.01497 0.01049 3.15071 R20 2.75574 -0.00157 0.00386 0.00221 0.00607 2.76181 A1 2.08898 0.00009 0.00121 0.00076 0.00199 2.09097 A2 2.08778 -0.00045 0.00392 -0.00358 -0.00120 2.08658 A3 2.10629 0.00035 -0.00510 0.00269 -0.00090 2.10539 A4 2.08613 0.00022 -0.00247 0.00099 -0.00089 2.08524 A5 2.11353 0.00052 0.00905 0.00694 0.01316 2.12669 A6 2.08336 -0.00073 -0.00646 -0.00796 -0.01222 2.07114 A7 2.10189 0.00002 0.00150 -0.00106 -0.00011 2.10179 A8 2.09285 -0.00006 -0.00052 0.00072 0.00047 2.09333 A9 2.08844 0.00004 -0.00098 0.00034 -0.00037 2.08807 A10 2.09423 -0.00023 0.00021 -0.00014 0.00014 2.09437 A11 2.09446 0.00012 -0.00020 0.00012 -0.00011 2.09434 A12 2.09448 0.00010 -0.00001 0.00002 -0.00003 2.09445 A13 2.09646 -0.00013 -0.00087 0.00042 -0.00027 2.09619 A14 2.09316 0.00008 0.00033 -0.00016 0.00008 2.09324 A15 2.09356 0.00005 0.00054 -0.00027 0.00019 2.09375 A16 2.09856 0.00002 0.00047 -0.00092 -0.00081 2.09775 A17 2.09104 0.00011 -0.00046 0.00124 0.00095 2.09199 A18 2.09356 -0.00014 0.00000 -0.00031 -0.00014 2.09343 A19 1.93657 0.00070 0.00092 -0.00058 0.00183 1.93840 A20 1.95807 0.00000 -0.00420 0.00285 -0.00031 1.95776 A21 2.01176 0.00058 0.00320 0.01458 0.01204 2.02380 A22 1.91777 -0.00042 -0.00399 0.00795 0.00354 1.92132 A23 1.82910 -0.00089 0.00109 -0.02083 -0.01823 1.81087 A24 1.80182 -0.00011 0.00316 -0.00531 -0.00003 1.80179 A25 1.93923 0.00033 -0.00044 0.00402 0.00310 1.94233 A26 1.97196 0.00041 -0.00553 -0.00011 -0.00509 1.96687 A27 1.89612 -0.00049 0.00008 0.00418 0.00406 1.90018 A28 1.84182 0.00051 -0.00050 0.00782 0.00729 1.84911 A29 1.86019 0.00083 0.00061 -0.01355 -0.01310 1.84708 A30 1.95133 -0.00153 0.00615 -0.00316 0.00327 1.95460 A31 2.18196 -0.00227 0.00849 -0.01496 -0.01415 2.16780 A32 1.69403 0.00184 -0.00932 -0.00816 -0.02120 1.67283 A33 1.89215 -0.00251 -0.00223 -0.00139 -0.00289 1.88926 A34 1.97509 0.00016 0.00359 0.01279 0.01661 1.99170 D1 -0.01124 0.00044 0.00355 0.00552 0.00901 -0.00223 D2 3.11067 0.00079 0.00863 0.00313 0.01216 3.12283 D3 3.11301 0.00026 0.00525 -0.00250 0.00269 3.11570 D4 -0.04827 0.00061 0.01033 -0.00489 0.00584 -0.04243 D5 -0.00065 -0.00037 -0.00201 -0.00390 -0.00593 -0.00658 D6 3.13492 -0.00021 -0.00108 -0.00376 -0.00485 3.13007 D7 -3.12471 -0.00019 -0.00385 0.00427 0.00046 -3.12425 D8 0.01086 -0.00003 -0.00291 0.00441 0.00155 0.01241 D9 1.24531 0.00058 0.00719 0.00206 0.00922 1.25453 D10 -2.97158 0.00174 0.00251 0.01474 0.01725 -2.95432 D11 -0.79567 -0.00032 0.00665 0.01370 0.02093 -0.77474 D12 -1.91380 0.00041 0.00899 -0.00606 0.00287 -1.91093 D13 0.15250 0.00156 0.00431 0.00662 0.01091 0.16340 D14 2.32841 -0.00050 0.00845 0.00558 0.01458 2.34299 D15 0.01654 -0.00022 -0.00233 -0.00356 -0.00582 0.01072 D16 -3.12315 -0.00003 -0.00256 -0.00349 -0.00596 -3.12912 D17 -3.10572 -0.00058 -0.00761 -0.00138 -0.00915 -3.11487 D18 0.03778 -0.00039 -0.00784 -0.00130 -0.00930 0.02848 D19 -1.48389 0.00005 -0.06612 -0.03487 -0.10073 -1.58462 D20 2.64675 0.00007 -0.05849 -0.04686 -0.10649 2.54027 D21 0.59125 -0.00019 -0.06180 -0.05236 -0.11484 0.47641 D22 1.63805 0.00041 -0.06097 -0.03716 -0.09748 1.54057 D23 -0.51449 0.00044 -0.05334 -0.04915 -0.10324 -0.61773 D24 -2.56999 0.00017 -0.05665 -0.05465 -0.11160 -2.68159 D25 -0.00985 -0.00007 -0.00043 -0.00006 -0.00054 -0.01040 D26 3.13856 0.00007 -0.00015 0.00031 0.00014 3.13870 D27 3.12984 -0.00025 -0.00020 -0.00014 -0.00039 3.12945 D28 -0.00493 -0.00011 0.00008 0.00023 0.00028 -0.00465 D29 -0.00220 0.00014 0.00196 0.00174 0.00370 0.00150 D30 -3.13842 0.00012 0.00129 0.00226 0.00357 -3.13485 D31 3.13257 0.00000 0.00167 0.00138 0.00302 3.13559 D32 -0.00365 -0.00002 0.00101 0.00189 0.00289 -0.00076 D33 0.00742 0.00008 -0.00072 0.00026 -0.00044 0.00699 D34 -3.12814 -0.00008 -0.00166 0.00011 -0.00153 -3.12966 D35 -3.13954 0.00010 -0.00006 -0.00026 -0.00031 -3.13985 D36 0.00808 -0.00006 -0.00099 -0.00041 -0.00140 0.00668 D37 -0.14460 -0.00034 0.09374 0.10199 0.19535 0.05075 D38 1.98925 0.00024 0.09762 0.09506 0.19166 2.18091 D39 -2.28587 -0.00060 0.09490 0.09371 0.18866 -2.09721 D40 1.00972 0.00083 0.01319 0.02551 0.03724 1.04696 D41 -1.03794 0.00063 0.01412 0.01547 0.02909 -1.00885 D42 -1.08123 0.00024 0.01333 0.02609 0.03873 -1.04249 D43 -3.12888 0.00003 0.01426 0.01605 0.03058 -3.09830 D44 -3.08543 -0.00007 0.01046 0.02622 0.03597 -3.04946 D45 1.15010 -0.00027 0.01138 0.01618 0.02781 1.17792 D46 -0.57901 -0.00003 -0.06784 -0.08232 -0.14947 -0.72848 D47 1.40239 -0.00187 -0.07404 -0.08404 -0.15871 1.24368 Item Value Threshold Converged? Maximum Force 0.004230 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.187956 0.001800 NO RMS Displacement 0.040843 0.001200 NO Predicted change in Energy=-2.040347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.740384 -0.750053 0.179489 2 6 0 -4.482338 -1.052191 -0.376759 3 6 0 -3.388840 -0.212856 -0.108943 4 6 0 -3.540737 0.905262 0.711696 5 6 0 -4.792360 1.203434 1.264011 6 6 0 -5.888600 0.382964 0.996616 7 1 0 -2.415044 -0.432921 -0.544723 8 1 0 -2.688054 1.549449 0.916789 9 1 0 -4.911115 2.079788 1.899181 10 1 0 -6.862519 0.623302 1.418127 11 6 0 -4.267279 -2.260237 -1.234171 12 1 0 -3.957608 -3.132607 -0.623262 13 1 0 -3.524059 -2.075616 -2.040582 14 6 0 -6.906815 -1.618940 -0.129770 15 1 0 -6.825423 -2.598702 0.381560 16 1 0 -7.863608 -1.181653 0.203393 17 8 0 -5.418572 -2.736131 -1.950478 18 16 0 -6.910039 -1.991232 -1.928554 19 8 0 -6.956124 -0.725487 -2.657737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408324 0.000000 3 C 2.429307 1.404261 0.000000 4 C 2.803883 2.429603 1.395245 0.000000 5 C 2.427148 2.806436 2.420898 1.400184 0.000000 6 C 1.404775 2.433804 2.797510 2.422072 1.395139 7 H 3.418032 2.164582 1.089317 2.153255 3.405995 8 H 3.892048 3.414858 2.156141 1.088167 2.160646 9 H 3.413653 3.895260 3.406772 2.160455 1.088825 10 H 2.163218 3.419671 3.885556 3.407753 2.155427 11 C 2.539514 1.496924 2.495910 3.786113 4.302748 12 H 3.082087 2.159684 3.018770 4.273206 4.802068 13 H 3.405573 2.175776 2.686892 4.057209 4.825047 14 C 1.486999 2.502058 3.788622 4.290704 3.792010 15 H 2.153054 2.908055 4.212239 4.814137 4.400943 16 H 2.166779 3.433121 4.589082 4.827091 4.030647 17 O 2.929987 2.487725 3.725317 4.886019 5.123012 18 S 2.711542 3.030445 4.344244 5.168443 4.988279 19 O 3.086824 3.380712 4.414143 5.067277 4.876753 6 7 8 9 10 6 C 0.000000 7 H 3.886771 0.000000 8 H 3.407426 2.477971 0.000000 9 H 2.156226 4.303108 2.487641 0.000000 10 H 1.088095 4.974778 4.305258 2.482084 0.000000 11 C 3.819897 2.691690 4.651267 5.391497 4.699441 12 H 4.325734 3.110302 5.089712 5.868642 5.168425 13 H 4.567301 2.483134 4.752476 5.891777 5.512906 14 C 2.512594 4.664208 5.378840 4.666910 2.724994 15 H 3.185320 5.000005 5.883149 5.277879 3.384841 16 H 2.641570 5.550417 5.895271 4.714861 2.394916 17 O 4.316833 4.037587 5.834650 6.186313 4.971747 18 S 3.903430 4.954625 6.201416 5.934683 4.247153 19 O 3.965170 5.017154 6.014066 5.728624 4.294259 11 12 13 14 15 11 C 0.000000 12 H 1.109114 0.000000 13 H 1.112097 1.820437 0.000000 14 C 2.932255 3.351499 3.911879 0.000000 15 H 3.044544 3.085301 4.127880 1.108159 0.000000 16 H 4.020388 4.443694 4.966516 1.103480 1.765672 17 O 1.437027 2.013233 2.008377 2.603452 2.726998 18 S 2.745672 3.423941 3.388884 1.836909 2.390147 19 O 3.407622 4.350220 3.739358 2.681662 3.572583 16 17 18 19 16 H 0.000000 17 O 3.610230 0.000000 18 S 2.471823 1.667282 0.000000 19 O 3.036064 2.628112 1.461487 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 -0.516921 -0.571074 0.477766 2 6 0 -0.643991 0.801657 0.189950 3 6 0 -1.871972 1.299353 -0.275143 4 6 0 -2.963452 0.445961 -0.439779 5 6 0 -2.834917 -0.918406 -0.152556 6 6 0 -1.616968 -1.426479 0.300076 7 1 0 -1.975298 2.357757 -0.511186 8 1 0 -3.912576 0.839537 -0.798065 9 1 0 -3.685589 -1.584523 -0.287413 10 1 0 -1.516786 -2.489047 0.511883 11 6 0 0.490903 1.758054 0.385144 12 1 0 0.470895 2.197897 1.403119 13 1 0 0.495642 2.565397 -0.379666 14 6 0 0.791854 -1.105711 0.938675 15 1 0 1.014952 -0.784617 1.975566 16 1 0 0.820974 -2.208749 0.949984 17 8 0 1.810252 1.198180 0.280711 18 16 0 2.125391 -0.393100 -0.104445 19 8 0 1.849038 -0.736203 -1.497949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9823130 0.7796671 0.6545895 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2032819415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005225 -0.001233 0.002199 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.768922341562E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001216177 -0.001027354 -0.001122428 2 6 -0.000176654 0.002247682 0.001924196 3 6 -0.000616040 -0.000255822 0.000100757 4 6 -0.000325317 0.000079264 0.000021993 5 6 0.000155465 -0.000303519 -0.000112440 6 6 0.000531699 -0.000228886 -0.000253093 7 1 0.000026169 -0.000058032 -0.000070580 8 1 0.000080125 0.000086792 0.000043829 9 1 -0.000019587 0.000089932 0.000050649 10 1 -0.000075435 0.000105222 0.000047951 11 6 -0.001610123 -0.000489234 -0.004500557 12 1 0.000529495 -0.000525760 0.000007401 13 1 0.000901762 -0.000026295 0.001539448 14 6 0.000855257 -0.000675049 0.001174912 15 1 0.000048309 0.000575925 0.001908110 16 1 0.000304615 0.000267230 -0.002370537 17 8 0.001788543 -0.000966165 -0.000600700 18 16 -0.002393744 0.003955351 -0.000239189 19 8 0.001211637 -0.002851283 0.002450277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004500557 RMS 0.001286990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003730131 RMS 0.000800635 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.42D-04 DEPred=-2.04D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 3.5676D-01 1.4588D+00 Trust test= 6.96D-01 RLast= 4.86D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 ITU= 0 0 Eigenvalues --- 0.00066 0.00727 0.01132 0.01224 0.01404 Eigenvalues --- 0.01729 0.01920 0.02274 0.02726 0.02807 Eigenvalues --- 0.02986 0.04038 0.04364 0.05420 0.05939 Eigenvalues --- 0.06645 0.06943 0.08139 0.08486 0.09330 Eigenvalues --- 0.09676 0.10867 0.11003 0.11057 0.11293 Eigenvalues --- 0.13647 0.14199 0.15308 0.15642 0.16722 Eigenvalues --- 0.16889 0.17788 0.24917 0.25299 0.25342 Eigenvalues --- 0.25646 0.25866 0.26265 0.27047 0.27500 Eigenvalues --- 0.27769 0.32581 0.35238 0.38993 0.46194 Eigenvalues --- 0.48300 0.52888 0.54204 0.54767 0.69985 Eigenvalues --- 0.83412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-1.08049483D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.70131 0.65047 -0.14892 -0.20286 Iteration 1 RMS(Cart)= 0.01414889 RMS(Int)= 0.00053958 Iteration 2 RMS(Cart)= 0.00017670 RMS(Int)= 0.00051893 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66135 -0.00025 0.00085 -0.00286 -0.00209 2.65926 R2 2.65464 -0.00018 0.00039 0.00072 0.00105 2.65569 R3 2.81002 -0.00181 -0.00073 -0.00586 -0.00628 2.80374 R4 2.65367 -0.00049 0.00049 0.00000 0.00039 2.65406 R5 2.82878 0.00239 -0.00067 0.00384 0.00296 2.83174 R6 2.63663 -0.00011 -0.00039 -0.00020 -0.00053 2.63611 R7 2.05851 0.00006 0.00004 0.00008 0.00012 2.05863 R8 2.64596 -0.00054 -0.00046 -0.00048 -0.00078 2.64518 R9 2.05634 0.00012 0.00009 0.00002 0.00011 2.05645 R10 2.63643 -0.00027 -0.00041 -0.00042 -0.00074 2.63569 R11 2.05758 0.00010 -0.00002 0.00000 -0.00002 2.05756 R12 2.05620 0.00011 0.00025 0.00018 0.00043 2.05663 R13 2.09592 0.00057 -0.00023 0.00239 0.00217 2.09809 R14 2.10156 -0.00052 0.00056 -0.00315 -0.00259 2.09897 R15 2.71559 -0.00052 0.00178 -0.00641 -0.00497 2.71062 R16 2.09412 0.00037 0.00036 0.00098 0.00133 2.09545 R17 2.08528 -0.00087 0.00003 0.00056 0.00059 2.08587 R18 3.47126 -0.00104 0.00449 0.00405 0.00876 3.48002 R19 3.15071 0.00162 -0.00589 0.00942 0.00339 3.15410 R20 2.76181 -0.00373 0.00047 -0.00442 -0.00395 2.75786 A1 2.09097 -0.00030 0.00010 -0.00217 -0.00204 2.08893 A2 2.08658 0.00069 0.00291 0.00418 0.00636 2.09294 A3 2.10539 -0.00040 -0.00295 -0.00203 -0.00428 2.10112 A4 2.08524 -0.00003 -0.00136 0.00115 0.00003 2.08527 A5 2.12669 0.00062 0.00205 0.00702 0.00780 2.13449 A6 2.07114 -0.00058 -0.00063 -0.00806 -0.00773 2.06341 A7 2.10179 0.00028 0.00102 0.00079 0.00158 2.10337 A8 2.09333 -0.00021 -0.00055 -0.00055 -0.00099 2.09234 A9 2.08807 -0.00007 -0.00047 -0.00024 -0.00059 2.08748 A10 2.09437 -0.00018 0.00008 -0.00117 -0.00105 2.09332 A11 2.09434 0.00012 -0.00005 0.00062 0.00055 2.09489 A12 2.09445 0.00006 -0.00003 0.00055 0.00051 2.09495 A13 2.09619 -0.00008 -0.00041 -0.00061 -0.00096 2.09523 A14 2.09324 0.00005 0.00014 0.00046 0.00056 2.09380 A15 2.09375 0.00004 0.00028 0.00015 0.00039 2.09414 A16 2.09775 0.00031 0.00058 0.00200 0.00242 2.10017 A17 2.09199 -0.00008 -0.00061 -0.00062 -0.00114 2.09085 A18 2.09343 -0.00023 0.00003 -0.00139 -0.00127 2.09216 A19 1.93840 0.00045 -0.00125 0.00229 0.00159 1.93999 A20 1.95776 -0.00082 -0.00189 -0.00342 -0.00482 1.95294 A21 2.02380 -0.00045 -0.00186 0.00243 -0.00187 2.02193 A22 1.92132 -0.00054 -0.00029 -0.00770 -0.00815 1.91316 A23 1.81087 -0.00002 0.00356 -0.00203 0.00240 1.81327 A24 1.80179 0.00145 0.00232 0.00826 0.01128 1.81307 A25 1.94233 -0.00030 -0.00257 0.00247 -0.00048 1.94185 A26 1.96687 0.00069 -0.00143 0.00328 0.00206 1.96893 A27 1.90018 -0.00107 -0.00205 -0.00484 -0.00664 1.89354 A28 1.84911 0.00010 -0.00251 -0.00081 -0.00329 1.84582 A29 1.84708 0.00174 0.00650 0.00563 0.01194 1.85902 A30 1.95460 -0.00106 0.00255 -0.00536 -0.00279 1.95181 A31 2.16780 -0.00155 0.00958 -0.00870 -0.00236 2.16545 A32 1.67283 0.00199 0.00032 0.00366 0.00266 1.67549 A33 1.88926 -0.00151 -0.00095 -0.00191 -0.00249 1.88676 A34 1.99170 -0.00097 -0.00222 0.00236 0.00002 1.99172 D1 -0.00223 0.00041 -0.00065 0.00412 0.00355 0.00132 D2 3.12283 0.00091 0.00199 0.01189 0.01421 3.13704 D3 3.11570 0.00031 0.00251 0.00314 0.00588 3.12157 D4 -0.04243 0.00082 0.00515 0.01092 0.01654 -0.02589 D5 -0.00658 -0.00036 0.00058 -0.00415 -0.00362 -0.01020 D6 3.13007 -0.00016 0.00081 -0.00342 -0.00260 3.12747 D7 -3.12425 -0.00029 -0.00268 -0.00325 -0.00610 -3.13035 D8 0.01241 -0.00009 -0.00245 -0.00252 -0.00509 0.00732 D9 1.25453 0.00124 0.00311 0.01057 0.01363 1.26816 D10 -2.95432 0.00163 -0.00286 0.01347 0.01049 -2.94384 D11 -0.77474 -0.00005 -0.00209 0.00523 0.00339 -0.77134 D12 -1.91093 0.00115 0.00633 0.00959 0.01601 -1.89492 D13 0.16340 0.00154 0.00037 0.01248 0.01287 0.17627 D14 2.34299 -0.00014 0.00114 0.00425 0.00577 2.34876 D15 0.01072 -0.00019 0.00048 -0.00158 -0.00118 0.00954 D16 -3.12912 0.00004 0.00034 -0.00030 0.00001 -3.12910 D17 -3.11487 -0.00068 -0.00222 -0.00925 -0.01155 -3.12642 D18 0.02848 -0.00046 -0.00236 -0.00797 -0.01037 0.01812 D19 -1.58462 -0.00046 -0.00738 -0.03184 -0.03895 -1.62357 D20 2.54027 0.00051 -0.00468 -0.02098 -0.02601 2.51426 D21 0.47641 -0.00045 -0.00498 -0.03107 -0.03590 0.44051 D22 1.54057 0.00005 -0.00474 -0.02404 -0.02835 1.51222 D23 -0.61773 0.00101 -0.00203 -0.01319 -0.01540 -0.63313 D24 -2.68159 0.00005 -0.00233 -0.02327 -0.02529 -2.70688 D25 -0.01040 -0.00007 -0.00024 -0.00094 -0.00116 -0.01155 D26 3.13870 0.00007 -0.00025 -0.00063 -0.00084 3.13785 D27 3.12945 -0.00030 -0.00010 -0.00221 -0.00234 3.12710 D28 -0.00465 -0.00015 -0.00010 -0.00190 -0.00203 -0.00667 D29 0.00150 0.00012 0.00014 0.00094 0.00112 0.00261 D30 -3.13485 0.00010 -0.00026 0.00188 0.00162 -3.13324 D31 3.13559 -0.00003 0.00015 0.00063 0.00080 3.13639 D32 -0.00076 -0.00004 -0.00025 0.00157 0.00130 0.00054 D33 0.00699 0.00010 -0.00032 0.00162 0.00128 0.00827 D34 -3.12966 -0.00010 -0.00055 0.00088 0.00026 -3.12940 D35 -3.13985 0.00012 0.00009 0.00068 0.00078 -3.13907 D36 0.00668 -0.00009 -0.00014 -0.00006 -0.00024 0.00644 D37 0.05075 -0.00042 0.00172 0.03920 0.04085 0.09160 D38 2.18091 -0.00013 0.00160 0.04206 0.04350 2.22441 D39 -2.09721 -0.00018 0.00356 0.03601 0.03977 -2.05744 D40 1.04696 0.00019 -0.00259 0.00145 -0.00200 1.04496 D41 -1.00885 0.00084 0.00010 -0.00213 -0.00243 -1.01128 D42 -1.04249 0.00015 -0.00210 -0.00206 -0.00457 -1.04706 D43 -3.09830 0.00079 0.00059 -0.00565 -0.00500 -3.10330 D44 -3.04946 -0.00045 -0.00414 -0.00167 -0.00614 -3.05561 D45 1.17792 0.00020 -0.00145 -0.00526 -0.00658 1.17134 D46 -0.72848 0.00033 0.00087 -0.02469 -0.02385 -0.75233 D47 1.24368 -0.00062 -0.00066 -0.02422 -0.02526 1.21841 Item Value Threshold Converged? Maximum Force 0.003730 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.070889 0.001800 NO RMS Displacement 0.014125 0.001200 NO Predicted change in Energy=-1.240850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.743950 -0.752415 0.177936 2 6 0 -4.486085 -1.056929 -0.374618 3 6 0 -3.391234 -0.220064 -0.103524 4 6 0 -3.540930 0.899133 0.715574 5 6 0 -4.793304 1.202023 1.262546 6 6 0 -5.890043 0.384054 0.991601 7 1 0 -2.417145 -0.443054 -0.537311 8 1 0 -2.686460 1.540229 0.923201 9 1 0 -4.912367 2.079851 1.895604 10 1 0 -6.864897 0.628585 1.409101 11 6 0 -4.263010 -2.256164 -1.244989 12 1 0 -3.920096 -3.126751 -0.647356 13 1 0 -3.532484 -2.049422 -2.055730 14 6 0 -6.912761 -1.615430 -0.122692 15 1 0 -6.841451 -2.587452 0.406146 16 1 0 -7.869062 -1.168266 0.199629 17 8 0 -5.417578 -2.748396 -1.939383 18 16 0 -6.908385 -1.998010 -1.924054 19 8 0 -6.948277 -0.735949 -2.655797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407220 0.000000 3 C 2.428558 1.404470 0.000000 4 C 2.805345 2.430641 1.394967 0.000000 5 C 2.428979 2.806699 2.419562 1.399771 0.000000 6 C 1.405332 2.431890 2.794335 2.420708 1.394748 7 H 3.416857 2.164214 1.089378 2.152692 3.404687 8 H 3.893570 3.415877 2.156270 1.088225 2.160632 9 H 3.415208 3.895512 3.405872 2.160417 1.088815 10 H 2.163204 3.417801 3.882599 3.406308 2.154486 11 C 2.545419 1.498490 2.491714 3.784324 4.304417 12 H 3.105644 2.163075 3.004044 4.267212 4.811290 13 H 3.400304 2.172678 2.679106 4.046501 4.813784 14 C 1.483675 2.502828 3.787950 4.288935 3.788011 15 H 2.150337 2.915449 4.215245 4.810973 4.391862 16 H 2.165526 3.433175 4.587149 4.824216 4.025960 17 O 2.928053 2.485403 3.724099 4.886212 5.123268 18 S 2.706618 3.025545 4.341172 5.167285 4.986803 19 O 3.079078 3.371824 4.408264 5.064548 4.873711 6 7 8 9 10 6 C 0.000000 7 H 3.883646 0.000000 8 H 3.406518 2.477708 0.000000 9 H 2.156107 4.302355 2.488256 0.000000 10 H 1.088320 4.971864 4.304246 2.480974 0.000000 11 C 3.823654 2.682423 4.647489 5.393145 4.704869 12 H 4.346566 3.077856 5.076339 5.878771 5.196482 13 H 4.556986 2.475882 4.740820 5.879456 5.502885 14 C 2.507098 4.664433 5.377146 4.661565 2.717404 15 H 3.174553 5.006300 5.879545 5.265317 3.368881 16 H 2.636936 5.549091 5.892272 4.708358 2.387434 17 O 4.315801 4.035220 5.834869 6.186624 4.971023 18 S 3.900295 4.950978 6.200859 5.933197 4.243915 19 O 3.959518 5.010482 6.012761 5.726160 4.288624 11 12 13 14 15 11 C 0.000000 12 H 1.110260 0.000000 13 H 1.110725 1.815048 0.000000 14 C 2.948096 3.393436 3.918068 0.000000 15 H 3.079669 3.151988 4.159276 1.108865 0.000000 16 H 4.034111 4.488584 4.966788 1.103793 1.764291 17 O 1.434400 2.013688 2.013872 2.611427 2.748604 18 S 2.743316 3.440042 3.378859 1.841547 2.404529 19 O 3.392948 4.349673 3.708495 2.681674 3.579801 16 17 18 19 16 H 0.000000 17 O 3.616898 0.000000 18 S 2.474148 1.669077 0.000000 19 O 3.031205 2.627971 1.459397 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 -0.513905 -0.574155 0.474085 2 6 0 -0.640450 0.798977 0.193439 3 6 0 -1.869574 1.300180 -0.265455 4 6 0 -2.963032 0.450289 -0.432698 5 6 0 -2.834908 -0.915738 -0.155364 6 6 0 -1.616130 -1.426481 0.290779 7 1 0 -1.971554 2.360019 -0.495862 8 1 0 -3.912710 0.847699 -0.785417 9 1 0 -3.685898 -1.580820 -0.293203 10 1 0 -1.516499 -2.490880 0.494661 11 6 0 0.494380 1.760878 0.373386 12 1 0 0.465903 2.230496 1.379033 13 1 0 0.495359 2.551018 -0.407247 14 6 0 0.787124 -1.118391 0.934978 15 1 0 1.001430 -0.816909 1.980331 16 1 0 0.815547 -2.221803 0.929407 17 8 0 1.810842 1.196875 0.293811 18 16 0 2.124220 -0.393668 -0.103407 19 8 0 1.846641 -0.726061 -1.497073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9827322 0.7809743 0.6547956 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2510484037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001697 0.000051 0.000319 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.770383320559E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058829 0.000446541 0.000087500 2 6 0.000780589 0.001813102 0.000982062 3 6 -0.000236067 0.000003629 0.000202154 4 6 0.000122933 -0.000040983 -0.000086345 5 6 -0.000189820 -0.000140529 -0.000009297 6 6 0.000291965 -0.000034028 0.000208954 7 1 0.000080750 -0.000041921 -0.000024782 8 1 0.000060852 0.000061151 0.000021344 9 1 -0.000019658 0.000088782 0.000051758 10 1 -0.000050167 0.000074702 0.000038506 11 6 -0.001293372 -0.000090247 -0.002254826 12 1 -0.000144383 -0.000221489 -0.000084161 13 1 0.000787193 0.000053291 0.000485289 14 6 -0.000334295 -0.002264324 -0.000732156 15 1 0.000056909 0.000736415 0.000757041 16 1 0.000397503 0.000177673 -0.002473021 17 8 0.000856548 -0.001114250 -0.000908353 18 16 -0.002270441 0.001777835 0.002225475 19 8 0.001161789 -0.001285351 0.001512856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473021 RMS 0.000914544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002689696 RMS 0.000610993 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -1.46D-04 DEPred=-1.24D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 6.0000D-01 3.5665D-01 Trust test= 1.18D+00 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 ITU= 1 0 0 Eigenvalues --- 0.00055 0.00739 0.01137 0.01224 0.01429 Eigenvalues --- 0.01679 0.01879 0.02274 0.02726 0.02807 Eigenvalues --- 0.02987 0.04036 0.04276 0.05443 0.05927 Eigenvalues --- 0.06574 0.07166 0.08261 0.08482 0.09220 Eigenvalues --- 0.09405 0.10615 0.10869 0.11040 0.11087 Eigenvalues --- 0.13339 0.14157 0.15229 0.15634 0.16266 Eigenvalues --- 0.17732 0.18224 0.24675 0.25143 0.25427 Eigenvalues --- 0.25773 0.25862 0.26141 0.27096 0.27500 Eigenvalues --- 0.28045 0.33929 0.34815 0.39823 0.45489 Eigenvalues --- 0.51467 0.52981 0.54369 0.54980 0.68244 Eigenvalues --- 0.72198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.32084502D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70023 -0.40259 -0.34545 -0.00230 0.05010 Iteration 1 RMS(Cart)= 0.03234901 RMS(Int)= 0.00122347 Iteration 2 RMS(Cart)= 0.00123344 RMS(Int)= 0.00061406 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00061406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65926 0.00021 -0.00205 0.00075 -0.00143 2.65783 R2 2.65569 0.00014 0.00051 -0.00017 0.00028 2.65597 R3 2.80374 0.00072 -0.00276 0.00366 0.00136 2.80510 R4 2.65406 -0.00007 0.00055 -0.00024 0.00019 2.65426 R5 2.83174 0.00187 0.00238 0.00216 0.00413 2.83587 R6 2.63611 -0.00003 -0.00029 -0.00003 -0.00025 2.63585 R7 2.05863 0.00009 0.00008 0.00020 0.00028 2.05891 R8 2.64518 0.00012 -0.00025 -0.00006 -0.00014 2.64505 R9 2.05645 0.00009 0.00002 0.00006 0.00008 2.05653 R10 2.63569 -0.00008 -0.00034 0.00004 -0.00018 2.63551 R11 2.05756 0.00010 -0.00005 0.00010 0.00005 2.05761 R12 2.05663 0.00008 0.00004 0.00015 0.00019 2.05682 R13 2.09809 0.00008 0.00163 0.00089 0.00252 2.10061 R14 2.09897 0.00017 -0.00219 0.00047 -0.00172 2.09725 R15 2.71062 0.00018 -0.00568 0.00133 -0.00498 2.70565 R16 2.09545 -0.00028 0.00089 -0.00046 0.00043 2.09588 R17 2.08587 -0.00099 0.00049 -0.00054 -0.00005 2.08581 R18 3.48002 -0.00269 0.00120 -0.00025 0.00163 3.48165 R19 3.15410 0.00078 0.00592 0.00237 0.00798 3.16208 R20 2.75786 -0.00190 -0.00137 -0.00327 -0.00465 2.75321 A1 2.08893 -0.00017 -0.00097 -0.00060 -0.00160 2.08733 A2 2.09294 0.00002 0.00368 0.00229 0.00533 2.09827 A3 2.10112 0.00015 -0.00271 -0.00161 -0.00367 2.09745 A4 2.08527 0.00007 0.00003 -0.00007 0.00029 2.08556 A5 2.13449 -0.00035 0.00840 0.00092 0.00780 2.14229 A6 2.06341 0.00028 -0.00835 -0.00085 -0.00808 2.05533 A7 2.10337 0.00005 0.00091 0.00051 0.00115 2.10451 A8 2.09234 -0.00004 -0.00050 -0.00022 -0.00057 2.09177 A9 2.08748 -0.00001 -0.00042 -0.00030 -0.00058 2.08690 A10 2.09332 -0.00006 -0.00072 -0.00035 -0.00104 2.09228 A11 2.09489 0.00004 0.00037 0.00016 0.00052 2.09541 A12 2.09495 0.00002 0.00035 0.00019 0.00052 2.09547 A13 2.09523 0.00004 -0.00066 -0.00008 -0.00065 2.09458 A14 2.09380 -0.00001 0.00038 0.00008 0.00042 2.09422 A15 2.09414 -0.00003 0.00027 -0.00001 0.00023 2.09437 A16 2.10017 0.00007 0.00140 0.00060 0.00184 2.10201 A17 2.09085 0.00002 -0.00047 -0.00006 -0.00044 2.09041 A18 2.09216 -0.00009 -0.00093 -0.00054 -0.00139 2.09077 A19 1.93999 0.00021 0.00156 0.00112 0.00364 1.94363 A20 1.95294 -0.00066 -0.00302 -0.00221 -0.00492 1.94801 A21 2.02193 0.00055 0.00193 0.00697 0.00594 2.02787 A22 1.91316 -0.00014 -0.00424 -0.00275 -0.00716 1.90600 A23 1.81327 -0.00068 -0.00385 -0.00854 -0.01194 1.80133 A24 1.81307 0.00072 0.00755 0.00489 0.01385 1.82692 A25 1.94185 -0.00016 0.00064 -0.00327 -0.00259 1.93926 A26 1.96893 0.00035 0.00052 0.00031 0.00097 1.96990 A27 1.89354 0.00013 -0.00344 0.00349 -0.00035 1.89319 A28 1.84582 0.00042 -0.00008 0.00235 0.00224 1.84806 A29 1.85902 0.00069 0.00438 0.00301 0.00743 1.86645 A30 1.95181 -0.00143 -0.00164 -0.00592 -0.00737 1.94444 A31 2.16545 -0.00124 -0.00678 -0.00794 -0.01803 2.14742 A32 1.67549 0.00134 -0.00344 -0.00235 -0.00765 1.66784 A33 1.88676 -0.00130 -0.00236 0.00146 -0.00071 1.88605 A34 1.99172 -0.00084 0.00457 -0.00493 0.00001 1.99172 D1 0.00132 0.00025 0.00479 -0.00029 0.00431 0.00562 D2 3.13704 0.00057 0.01264 -0.00034 0.01241 -3.13374 D3 3.12157 0.00011 0.00435 0.00356 0.00749 3.12906 D4 -0.02589 0.00043 0.01221 0.00351 0.01558 -0.01030 D5 -0.01020 -0.00023 -0.00408 0.00059 -0.00342 -0.01362 D6 3.12747 -0.00013 -0.00315 0.00061 -0.00256 3.12491 D7 -3.13035 -0.00009 -0.00372 -0.00333 -0.00671 -3.13706 D8 0.00732 0.00001 -0.00279 -0.00331 -0.00585 0.00147 D9 1.26816 0.00090 0.01151 0.01615 0.02776 1.29592 D10 -2.94384 0.00156 0.01221 0.01708 0.02948 -2.91435 D11 -0.77134 0.00006 0.00789 0.01224 0.02042 -0.75092 D12 -1.89492 0.00075 0.01109 0.02004 0.03099 -1.86394 D13 0.17627 0.00142 0.01179 0.02097 0.03271 0.20898 D14 2.34876 -0.00008 0.00747 0.01614 0.02364 2.37240 D15 0.00954 -0.00011 -0.00231 -0.00022 -0.00235 0.00719 D16 -3.12910 0.00001 -0.00149 -0.00032 -0.00173 -3.13083 D17 -3.12642 -0.00041 -0.00999 -0.00018 -0.01010 -3.13652 D18 0.01812 -0.00029 -0.00918 -0.00028 -0.00948 0.00864 D19 -1.62357 -0.00027 -0.05016 -0.03090 -0.08118 -1.70475 D20 2.51426 0.00023 -0.04361 -0.02655 -0.07101 2.44325 D21 0.44051 -0.00062 -0.05266 -0.03639 -0.08995 0.35057 D22 1.51222 0.00004 -0.04232 -0.03095 -0.07318 1.43904 D23 -0.63313 0.00054 -0.03577 -0.02660 -0.06302 -0.69615 D24 -2.70688 -0.00031 -0.04483 -0.03644 -0.08195 -2.78883 D25 -0.01155 -0.00006 -0.00092 0.00044 -0.00054 -0.01210 D26 3.13785 0.00004 -0.00053 0.00035 -0.00024 3.13761 D27 3.12710 -0.00018 -0.00174 0.00054 -0.00117 3.12594 D28 -0.00667 -0.00007 -0.00134 0.00045 -0.00086 -0.00754 D29 0.00261 0.00008 0.00167 -0.00013 0.00147 0.00408 D30 -3.13324 0.00008 0.00206 -0.00028 0.00180 -3.13144 D31 3.13639 -0.00002 0.00128 -0.00005 0.00117 3.13756 D32 0.00054 -0.00002 0.00166 -0.00020 0.00149 0.00203 D33 0.00827 0.00006 0.00084 -0.00038 0.00052 0.00879 D34 -3.12940 -0.00004 -0.00009 -0.00040 -0.00034 -3.12974 D35 -3.13907 0.00007 0.00046 -0.00023 0.00020 -3.13887 D36 0.00644 -0.00004 -0.00048 -0.00025 -0.00066 0.00578 D37 0.09160 -0.00043 0.07666 0.05233 0.12835 0.21995 D38 2.22441 -0.00033 0.07701 0.05168 0.12776 2.35217 D39 -2.05744 -0.00047 0.07378 0.04725 0.12051 -1.93693 D40 1.04496 0.00016 0.00826 0.00172 0.00972 1.05468 D41 -1.01128 0.00089 0.00543 0.00768 0.01314 -0.99814 D42 -1.04706 -0.00011 0.00689 0.00205 0.00882 -1.03824 D43 -3.10330 0.00062 0.00407 0.00801 0.01225 -3.09105 D44 -3.05561 -0.00028 0.00528 0.00055 0.00566 -3.04995 D45 1.17134 0.00045 0.00245 0.00651 0.00908 1.18042 D46 -0.75233 0.00034 -0.05388 -0.03414 -0.08741 -0.83974 D47 1.21841 -0.00068 -0.05696 -0.03522 -0.09226 1.12615 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.137190 0.001800 NO RMS Displacement 0.032332 0.001200 NO Predicted change in Energy=-9.541763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.749358 -0.748901 0.176018 2 6 0 -4.492271 -1.056200 -0.374839 3 6 0 -3.393757 -0.226377 -0.096481 4 6 0 -3.538771 0.890770 0.726021 5 6 0 -4.791507 1.199006 1.268975 6 6 0 -5.890974 0.387124 0.991350 7 1 0 -2.419537 -0.453321 -0.528295 8 1 0 -2.681080 1.525835 0.939053 9 1 0 -4.908787 2.075985 1.903585 10 1 0 -6.865791 0.636341 1.406421 11 6 0 -4.263411 -2.244711 -1.262023 12 1 0 -3.847498 -3.102563 -0.690408 13 1 0 -3.581576 -2.001609 -2.103270 14 6 0 -6.924667 -1.605767 -0.120399 15 1 0 -6.869732 -2.564879 0.433834 16 1 0 -7.880575 -1.140059 0.175661 17 8 0 -5.425922 -2.800394 -1.886315 18 16 0 -6.906421 -2.021151 -1.915281 19 8 0 -6.907884 -0.773554 -2.667721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406465 0.000000 3 C 2.428197 1.404572 0.000000 4 C 2.806728 2.431409 1.394832 0.000000 5 C 2.430304 2.806710 2.418656 1.399699 0.000000 6 C 1.405481 2.430232 2.792106 2.420107 1.394652 7 H 3.416304 2.164079 1.089528 2.152341 3.403910 8 H 3.894994 3.416669 2.156499 1.088267 2.160919 9 H 3.416289 3.895546 3.405356 2.160633 1.088841 10 H 2.163148 3.416311 3.880466 3.405399 2.153633 11 C 2.552145 1.500677 2.487661 3.782680 4.306277 12 H 3.147616 2.168621 2.971713 4.248328 4.820149 13 H 3.385809 2.170400 2.685875 4.046304 4.804155 14 C 1.484396 2.506654 3.790859 4.291086 3.787807 15 H 2.149298 2.929571 4.222822 4.808553 4.379875 16 H 2.166816 3.433757 4.586983 4.824772 4.026028 17 O 2.926850 2.489674 3.736142 4.900034 5.133570 18 S 2.707572 3.021956 4.343737 5.176566 4.998176 19 O 3.070772 3.342512 4.388594 5.063436 4.885449 6 7 8 9 10 6 C 0.000000 7 H 3.881565 0.000000 8 H 3.406291 2.477613 0.000000 9 H 2.156180 4.302068 2.489109 0.000000 10 H 1.088421 4.969875 4.303654 2.479841 0.000000 11 C 3.827951 2.673446 4.643870 5.394997 4.710990 12 H 4.379729 3.013941 5.043584 5.888335 5.242727 13 H 4.540489 2.495612 4.744416 5.868828 5.482953 14 C 2.505219 4.668052 5.379349 4.659998 2.713244 15 H 3.159607 5.018825 5.876563 5.248151 3.345706 16 H 2.637451 5.548883 5.892751 4.707460 2.387499 17 O 4.319433 4.048620 5.850908 6.197567 4.972573 18 S 3.908891 4.951157 6.211429 5.946495 4.254130 19 O 3.971156 4.982465 6.013475 5.745702 4.311404 11 12 13 14 15 11 C 0.000000 12 H 1.111593 0.000000 13 H 1.109818 1.810800 0.000000 14 C 2.965440 3.469046 3.907009 0.000000 15 H 3.125915 3.269085 4.191198 1.109094 0.000000 16 H 4.046117 4.568064 4.941375 1.103764 1.765947 17 O 1.431766 2.003228 2.021568 2.606114 2.742836 18 S 2.731707 3.467965 3.330212 1.842411 2.411499 19 O 3.336694 4.324352 3.590410 2.679871 3.581892 16 17 18 19 16 H 0.000000 17 O 3.610233 0.000000 18 S 2.469279 1.673301 0.000000 19 O 3.027421 2.629618 1.456938 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 -0.515137 -0.584367 0.458060 2 6 0 -0.635135 0.791205 0.190581 3 6 0 -1.865866 1.305271 -0.249712 4 6 0 -2.967438 0.465664 -0.414506 5 6 0 -2.845362 -0.904086 -0.153664 6 6 0 -1.625343 -1.426544 0.274877 7 1 0 -1.962555 2.368265 -0.468264 8 1 0 -3.918020 0.873640 -0.752552 9 1 0 -3.701538 -1.562668 -0.290809 10 1 0 -1.531385 -2.493918 0.466040 11 6 0 0.506114 1.752150 0.352337 12 1 0 0.455262 2.280457 1.329038 13 1 0 0.529546 2.500594 -0.466795 14 6 0 0.782216 -1.147489 0.908839 15 1 0 0.987463 -0.881533 1.965830 16 1 0 0.810074 -2.249982 0.863810 17 8 0 1.818363 1.179502 0.358071 18 16 0 2.126966 -0.398870 -0.103928 19 8 0 1.843562 -0.674973 -1.506111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946664 0.7793190 0.6539087 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2986862978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006936 0.000035 0.001368 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.771676772583E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397402 0.000430586 0.000339270 2 6 0.000942435 0.000614607 0.000064689 3 6 0.000070861 0.000155688 0.000247602 4 6 0.000110440 -0.000084284 -0.000087371 5 6 -0.000213625 -0.000081098 -0.000050327 6 6 0.000130973 0.000094069 0.000546744 7 1 0.000055034 -0.000023223 0.000012618 8 1 0.000023431 0.000024398 0.000009493 9 1 -0.000006640 0.000040713 0.000033963 10 1 -0.000064536 0.000020000 0.000044742 11 6 -0.000198839 -0.000773969 -0.000627383 12 1 -0.000088205 0.000358996 0.000305959 13 1 0.000666280 0.000433846 -0.000215318 14 6 -0.000156881 -0.001759048 -0.001667526 15 1 0.000013630 0.000798473 0.000195896 16 1 0.000533322 0.000121190 -0.001993259 17 8 -0.000250159 0.000044592 -0.001404628 18 16 -0.002418310 -0.001279077 0.004354036 19 8 0.001248191 0.000863541 -0.000109200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004354036 RMS 0.000896621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003145737 RMS 0.000538004 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -1.29D-04 DEPred=-9.54D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 6.0000D-01 9.7933D-01 Trust test= 1.36D+00 RLast= 3.26D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 ITU= 0 1 0 0 Eigenvalues --- 0.00050 0.00722 0.01136 0.01221 0.01346 Eigenvalues --- 0.01531 0.01836 0.02276 0.02728 0.02805 Eigenvalues --- 0.02987 0.04047 0.04101 0.05605 0.05900 Eigenvalues --- 0.06274 0.07038 0.08209 0.08466 0.08766 Eigenvalues --- 0.09361 0.10471 0.10869 0.11035 0.11083 Eigenvalues --- 0.12822 0.14028 0.15217 0.15632 0.16124 Eigenvalues --- 0.17555 0.18827 0.24629 0.25098 0.25443 Eigenvalues --- 0.25845 0.25898 0.26116 0.27088 0.27499 Eigenvalues --- 0.28018 0.34714 0.35166 0.39646 0.45201 Eigenvalues --- 0.52782 0.53753 0.54510 0.58600 0.64321 Eigenvalues --- 0.73792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.15874253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41849 -0.04930 -0.37308 -0.08806 0.09196 Iteration 1 RMS(Cart)= 0.02944872 RMS(Int)= 0.00076362 Iteration 2 RMS(Cart)= 0.00083878 RMS(Int)= 0.00029536 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00029536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65783 0.00067 -0.00154 0.00054 -0.00117 2.65666 R2 2.65597 0.00030 0.00044 0.00012 0.00053 2.65650 R3 2.80510 0.00055 -0.00203 -0.00018 -0.00200 2.80310 R4 2.65426 0.00018 0.00000 0.00014 0.00008 2.65434 R5 2.83587 0.00092 0.00306 0.00248 0.00525 2.84112 R6 2.63585 0.00000 -0.00021 -0.00002 -0.00020 2.63565 R7 2.05891 0.00005 0.00015 0.00011 0.00026 2.05917 R8 2.64505 0.00022 -0.00036 -0.00015 -0.00042 2.64462 R9 2.05653 0.00003 0.00007 0.00005 0.00013 2.05665 R10 2.63551 -0.00009 -0.00028 -0.00010 -0.00032 2.63519 R11 2.05761 0.00005 0.00003 0.00003 0.00006 2.05767 R12 2.05682 0.00008 0.00025 0.00000 0.00024 2.05706 R13 2.10061 -0.00015 0.00201 0.00031 0.00232 2.10292 R14 2.09725 0.00067 -0.00162 0.00021 -0.00141 2.09584 R15 2.70565 0.00106 -0.00364 -0.00113 -0.00505 2.70060 R16 2.09588 -0.00059 0.00054 -0.00034 0.00021 2.09609 R17 2.08581 -0.00095 0.00017 -0.00004 0.00013 2.08594 R18 3.48165 -0.00315 0.00343 -0.00548 -0.00162 3.48003 R19 3.16208 0.00019 0.00515 0.00665 0.01171 3.17379 R20 2.75321 0.00079 -0.00378 0.00156 -0.00222 2.75099 A1 2.08733 -0.00002 -0.00153 -0.00002 -0.00156 2.08577 A2 2.09827 -0.00006 0.00409 0.00215 0.00592 2.10419 A3 2.09745 0.00008 -0.00253 -0.00208 -0.00429 2.09316 A4 2.08556 -0.00009 0.00045 -0.00064 0.00001 2.08557 A5 2.14229 -0.00033 0.00491 0.00394 0.00801 2.15030 A6 2.05533 0.00043 -0.00534 -0.00330 -0.00805 2.04728 A7 2.10451 -0.00002 0.00087 0.00059 0.00131 2.10582 A8 2.09177 0.00002 -0.00050 -0.00028 -0.00070 2.09106 A9 2.08690 0.00000 -0.00037 -0.00031 -0.00061 2.08629 A10 2.09228 0.00010 -0.00084 -0.00009 -0.00093 2.09135 A11 2.09541 -0.00004 0.00042 0.00003 0.00045 2.09585 A12 2.09547 -0.00006 0.00042 0.00006 0.00049 2.09596 A13 2.09458 0.00010 -0.00056 -0.00019 -0.00071 2.09387 A14 2.09422 -0.00005 0.00037 0.00012 0.00047 2.09470 A15 2.09437 -0.00005 0.00018 0.00007 0.00024 2.09461 A16 2.10201 -0.00007 0.00159 0.00035 0.00186 2.10387 A17 2.09041 0.00004 -0.00054 0.00002 -0.00048 2.08992 A18 2.09077 0.00002 -0.00105 -0.00037 -0.00138 2.08939 A19 1.94363 -0.00025 0.00273 -0.00324 -0.00002 1.94361 A20 1.94801 -0.00054 -0.00375 -0.00099 -0.00467 1.94335 A21 2.02787 0.00005 0.00155 0.00129 0.00143 2.02931 A22 1.90600 0.00020 -0.00745 0.00264 -0.00491 1.90109 A23 1.80133 -0.00006 -0.00269 -0.00261 -0.00518 1.79615 A24 1.82692 0.00069 0.00942 0.00333 0.01353 1.84045 A25 1.93926 -0.00019 -0.00044 -0.00141 -0.00173 1.93753 A26 1.96990 0.00008 0.00150 0.00095 0.00244 1.97234 A27 1.89319 0.00067 -0.00212 0.00512 0.00272 1.89591 A28 1.84806 0.00046 -0.00024 0.00094 0.00070 1.84877 A29 1.86645 0.00017 0.00624 0.00057 0.00685 1.87330 A30 1.94444 -0.00122 -0.00462 -0.00642 -0.01090 1.93355 A31 2.14742 -0.00038 -0.00932 -0.00474 -0.01516 2.13225 A32 1.66784 0.00086 -0.00100 0.00160 -0.00011 1.66773 A33 1.88605 -0.00088 -0.00072 0.00075 0.00003 1.88608 A34 1.99172 -0.00113 -0.00073 -0.00861 -0.00908 1.98265 D1 0.00562 0.00007 0.00278 0.00126 0.00391 0.00954 D2 -3.13374 0.00028 0.00931 0.00114 0.01049 -3.12324 D3 3.12906 -0.00009 0.00470 0.00507 0.00945 3.13851 D4 -0.01030 0.00012 0.01122 0.00495 0.01603 0.00573 D5 -0.01362 -0.00008 -0.00256 0.00004 -0.00247 -0.01609 D6 3.12491 -0.00006 -0.00191 0.00039 -0.00156 3.12336 D7 -3.13706 0.00007 -0.00456 -0.00380 -0.00808 3.13804 D8 0.00147 0.00010 -0.00391 -0.00346 -0.00717 -0.00570 D9 1.29592 0.00069 0.01504 0.01562 0.03077 1.32669 D10 -2.91435 0.00120 0.01545 0.01648 0.03211 -2.88225 D11 -0.75092 0.00018 0.00898 0.01264 0.02178 -0.72915 D12 -1.86394 0.00053 0.01698 0.01947 0.03636 -1.82757 D13 0.20898 0.00104 0.01739 0.02033 0.03770 0.24667 D14 2.37240 0.00002 0.01092 0.01649 0.02737 2.39977 D15 0.00719 0.00000 -0.00126 -0.00177 -0.00290 0.00429 D16 -3.13083 0.00002 -0.00050 -0.00141 -0.00187 -3.13270 D17 -3.13652 -0.00020 -0.00751 -0.00165 -0.00908 3.13758 D18 0.00864 -0.00018 -0.00676 -0.00129 -0.00804 0.00060 D19 -1.70475 -0.00039 -0.04290 -0.02695 -0.06997 -1.77472 D20 2.44325 -0.00009 -0.03251 -0.02732 -0.06034 2.38291 D21 0.35057 -0.00062 -0.04327 -0.03194 -0.07580 0.27476 D22 1.43904 -0.00018 -0.03644 -0.02707 -0.06354 1.37550 D23 -0.69615 0.00012 -0.02606 -0.02744 -0.05390 -0.75005 D24 -2.78883 -0.00042 -0.03682 -0.03206 -0.06937 -2.85820 D25 -0.01210 -0.00005 -0.00053 0.00095 0.00038 -0.01172 D26 3.13761 0.00000 -0.00033 0.00060 0.00022 3.13783 D27 3.12594 -0.00007 -0.00128 0.00059 -0.00066 3.12528 D28 -0.00754 -0.00002 -0.00108 0.00024 -0.00082 -0.00836 D29 0.00408 0.00003 0.00078 0.00038 0.00111 0.00519 D30 -3.13144 0.00004 0.00119 -0.00015 0.00107 -3.13037 D31 3.13756 -0.00002 0.00058 0.00073 0.00127 3.13883 D32 0.00203 -0.00001 0.00099 0.00021 0.00123 0.00326 D33 0.00879 0.00004 0.00077 -0.00087 -0.00005 0.00874 D34 -3.12974 0.00001 0.00012 -0.00122 -0.00097 -3.13071 D35 -3.13887 0.00003 0.00036 -0.00035 -0.00001 -3.13888 D36 0.00578 0.00000 -0.00029 -0.00070 -0.00092 0.00485 D37 0.21995 -0.00042 0.05688 0.03628 0.09272 0.31268 D38 2.35217 -0.00075 0.05929 0.03106 0.08977 2.44194 D39 -1.93693 -0.00030 0.05360 0.03418 0.08737 -1.84956 D40 1.05468 -0.00024 0.00157 -0.00725 -0.00560 1.04908 D41 -0.99814 0.00088 0.00296 0.00124 0.00431 -0.99383 D42 -1.03824 -0.00048 -0.00026 -0.00868 -0.00891 -1.04715 D43 -3.09105 0.00064 0.00113 -0.00019 0.00101 -3.09005 D44 -3.04995 -0.00049 -0.00123 -0.00678 -0.00797 -3.05792 D45 1.18042 0.00063 0.00016 0.00172 0.00194 1.18237 D46 -0.83974 0.00054 -0.03656 -0.01746 -0.05373 -0.89348 D47 1.12615 -0.00033 -0.03815 -0.01829 -0.05638 1.06977 Item Value Threshold Converged? Maximum Force 0.003146 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.117483 0.001800 NO RMS Displacement 0.029409 0.001200 NO Predicted change in Energy=-8.816231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754114 -0.744896 0.172607 2 6 0 -4.497582 -1.054998 -0.376358 3 6 0 -3.395562 -0.232715 -0.089402 4 6 0 -3.536146 0.882054 0.736905 5 6 0 -4.789083 1.195354 1.275907 6 6 0 -5.891151 0.389842 0.990988 7 1 0 -2.421070 -0.463551 -0.518876 8 1 0 -2.675249 1.510836 0.955905 9 1 0 -4.904551 2.070875 1.912913 10 1 0 -6.865843 0.643166 1.404195 11 6 0 -4.261972 -2.233396 -1.279821 12 1 0 -3.785329 -3.076002 -0.731009 13 1 0 -3.622153 -1.958678 -2.143073 14 6 0 -6.934627 -1.594756 -0.117945 15 1 0 -6.898362 -2.538294 0.464079 16 1 0 -7.890449 -1.111112 0.148405 17 8 0 -5.425971 -2.838959 -1.846134 18 16 0 -6.907254 -2.049426 -1.902276 19 8 0 -6.883050 -0.819770 -2.681126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405845 0.000000 3 C 2.427704 1.404614 0.000000 4 C 2.807985 2.432258 1.394724 0.000000 5 C 2.431692 2.806961 2.417716 1.399475 0.000000 6 C 1.405759 2.428833 2.789764 2.419271 1.394482 7 H 3.415624 2.163797 1.089664 2.151983 3.403042 8 H 3.896318 3.417503 2.156731 1.088335 2.161070 9 H 3.417454 3.895826 3.404826 2.160746 1.088874 10 H 2.163207 3.415082 3.878253 3.404294 2.152742 11 C 2.559622 1.503456 2.484047 3.781538 4.308818 12 H 3.182247 2.171990 2.940725 4.228838 4.824906 13 H 3.373559 2.168939 2.692184 4.046162 4.795734 14 C 1.483338 2.509443 3.792222 4.291273 3.785616 15 H 2.147215 2.944528 4.229851 4.803926 4.364429 16 H 2.167631 3.433668 4.586081 4.824831 4.026104 17 O 2.927130 2.490917 3.741814 4.908101 5.140860 18 S 2.708629 3.020569 4.349590 5.188759 5.011596 19 O 3.069837 3.325320 4.384546 5.077490 4.909535 6 7 8 9 10 6 C 0.000000 7 H 3.879359 0.000000 8 H 3.405859 2.477457 0.000000 9 H 2.156199 4.301696 2.489838 0.000000 10 H 1.088549 4.967799 4.302893 2.478671 0.000000 11 C 3.833037 2.664640 4.640629 5.397518 4.717912 12 H 4.405887 2.954844 5.011691 5.893499 5.280234 13 H 4.526172 2.513169 4.747402 5.859425 5.465732 14 C 2.501440 4.670392 5.379605 4.656441 2.707385 15 H 3.141033 5.031590 5.871288 5.226742 3.317614 16 H 2.638182 5.547856 5.892790 4.706816 2.388371 17 O 4.323286 4.053838 5.859916 6.205544 4.976249 18 S 3.918351 4.955264 6.225314 5.961826 4.264331 19 O 3.991422 4.971065 6.030366 5.777152 4.339393 11 12 13 14 15 11 C 0.000000 12 H 1.112819 0.000000 13 H 1.109073 1.808027 0.000000 14 C 2.983438 3.533839 3.899496 0.000000 15 H 3.175642 3.377623 4.226907 1.109203 0.000000 16 H 4.057733 4.635318 4.918088 1.103834 1.766560 17 O 1.429095 1.997849 2.028997 2.609735 2.755978 18 S 2.723750 3.488860 3.295164 1.841551 2.416342 19 O 3.291208 4.299932 3.495721 2.678276 3.584114 16 17 18 19 16 H 0.000000 17 O 3.610719 0.000000 18 S 2.460163 1.679498 0.000000 19 O 3.017612 2.626293 1.455763 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 -0.516674 -0.594704 0.439365 2 6 0 -0.632097 0.783467 0.186934 3 6 0 -1.865142 1.308624 -0.233482 4 6 0 -2.973327 0.477702 -0.397043 5 6 0 -2.855543 -0.895503 -0.154214 6 6 0 -1.633837 -1.428085 0.256117 7 1 0 -1.958192 2.374754 -0.438604 8 1 0 -3.925215 0.895052 -0.719845 9 1 0 -3.715972 -1.548640 -0.291035 10 1 0 -1.544253 -2.498258 0.434000 11 6 0 0.513477 1.746069 0.333349 12 1 0 0.441827 2.319787 1.284181 13 1 0 0.552390 2.459322 -0.515060 14 6 0 0.775164 -1.175063 0.880534 15 1 0 0.968139 -0.949610 1.949301 16 1 0 0.806469 -2.274939 0.792538 17 8 0 1.818987 1.169288 0.406010 18 16 0 2.131409 -0.402458 -0.096703 19 8 0 1.856029 -0.628436 -1.508208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061053 0.7771592 0.6518085 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2770002423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006397 0.000684 0.000677 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772808654782E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180025 0.000998156 0.000855403 2 6 0.001409233 -0.000464263 -0.000870578 3 6 0.000371864 0.000400876 0.000251583 4 6 0.000254749 -0.000158287 -0.000118797 5 6 -0.000307636 0.000031776 -0.000029860 6 6 -0.000034178 0.000238716 0.000818586 7 1 0.000051141 -0.000000416 0.000050520 8 1 -0.000011565 -0.000012821 -0.000006967 9 1 0.000002648 0.000003604 0.000015409 10 1 -0.000070772 -0.000029190 0.000034132 11 6 0.000357235 -0.000498028 0.001336603 12 1 -0.000268419 0.000702371 0.000324798 13 1 0.000319262 0.000607672 -0.000821832 14 6 -0.000825266 -0.002287960 -0.002816516 15 1 0.000058335 0.000702043 -0.000176447 16 1 0.000591382 0.000267696 -0.001320252 17 8 -0.001793940 0.000770783 -0.001507248 18 16 -0.001416497 -0.003375270 0.005062592 19 8 0.001132399 0.002102543 -0.001081130 ------------------------------------------------------------------- Cartesian Forces: Max 0.005062592 RMS 0.001173752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003180578 RMS 0.000613290 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -1.13D-04 DEPred=-8.82D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 1.0091D+00 7.6165D-01 Trust test= 1.28D+00 RLast= 2.54D-01 DXMaxT set to 7.62D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 1 0 1 0 0 Eigenvalues --- 0.00035 0.00717 0.01091 0.01165 0.01230 Eigenvalues --- 0.01511 0.01829 0.02276 0.02728 0.02805 Eigenvalues --- 0.02987 0.04011 0.04065 0.05511 0.06016 Eigenvalues --- 0.06199 0.06990 0.08374 0.08514 0.08714 Eigenvalues --- 0.09348 0.10335 0.10870 0.11041 0.11087 Eigenvalues --- 0.12765 0.13928 0.15250 0.15687 0.16209 Eigenvalues --- 0.17506 0.20110 0.24857 0.25076 0.25437 Eigenvalues --- 0.25864 0.26041 0.26138 0.27084 0.27499 Eigenvalues --- 0.27980 0.34601 0.36931 0.39426 0.44517 Eigenvalues --- 0.52648 0.53616 0.54418 0.57911 0.67036 Eigenvalues --- 0.81549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.45288809D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95185 -0.60542 -0.73428 0.32453 0.06332 Iteration 1 RMS(Cart)= 0.05548377 RMS(Int)= 0.00278557 Iteration 2 RMS(Cart)= 0.00309591 RMS(Int)= 0.00093258 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00093255 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65666 0.00084 -0.00067 -0.00091 -0.00193 2.65473 R2 2.65650 0.00048 0.00023 0.00057 0.00070 2.65720 R3 2.80310 0.00159 0.00062 0.00156 0.00295 2.80605 R4 2.65434 0.00048 -0.00010 0.00078 0.00046 2.65480 R5 2.84112 -0.00027 0.00521 0.00005 0.00450 2.84562 R6 2.63565 0.00001 -0.00008 -0.00040 -0.00038 2.63527 R7 2.05917 0.00003 0.00030 0.00011 0.00041 2.05957 R8 2.64462 0.00047 -0.00020 0.00027 0.00041 2.64504 R9 2.05665 -0.00002 0.00012 0.00005 0.00017 2.05682 R10 2.63519 -0.00001 -0.00011 -0.00032 -0.00021 2.63498 R11 2.05767 0.00001 0.00009 -0.00001 0.00008 2.05775 R12 2.05706 0.00007 0.00018 0.00012 0.00030 2.05736 R13 2.10292 -0.00049 0.00220 -0.00021 0.00199 2.10492 R14 2.09584 0.00097 -0.00087 0.00075 -0.00011 2.09573 R15 2.70060 0.00167 -0.00414 -0.00125 -0.00623 2.69436 R16 2.09609 -0.00069 -0.00017 0.00001 -0.00016 2.09593 R17 2.08594 -0.00071 -0.00014 0.00074 0.00060 2.08654 R18 3.48003 -0.00318 -0.00323 -0.00561 -0.00790 3.47213 R19 3.17379 -0.00115 0.01193 -0.00195 0.00970 3.18349 R20 2.75099 0.00237 -0.00257 0.00237 -0.00020 2.75079 A1 2.08577 0.00009 -0.00137 0.00018 -0.00124 2.08453 A2 2.10419 -0.00034 0.00509 0.00326 0.00707 2.11126 A3 2.09316 0.00025 -0.00364 -0.00339 -0.00576 2.08740 A4 2.08557 -0.00010 0.00015 -0.00053 0.00029 2.08586 A5 2.15030 -0.00077 0.00647 0.00328 0.00689 2.15720 A6 2.04728 0.00087 -0.00669 -0.00277 -0.00728 2.04000 A7 2.10582 -0.00014 0.00104 0.00048 0.00099 2.10681 A8 2.09106 0.00012 -0.00051 -0.00030 -0.00055 2.09051 A9 2.08629 0.00003 -0.00052 -0.00018 -0.00044 2.08585 A10 2.09135 0.00020 -0.00085 -0.00007 -0.00088 2.09047 A11 2.09585 -0.00010 0.00040 0.00009 0.00047 2.09633 A12 2.09596 -0.00010 0.00045 -0.00002 0.00041 2.09637 A13 2.09387 0.00016 -0.00051 -0.00036 -0.00072 2.09315 A14 2.09470 -0.00008 0.00037 0.00008 0.00037 2.09507 A15 2.09461 -0.00008 0.00014 0.00029 0.00035 2.09496 A16 2.10387 -0.00021 0.00152 0.00032 0.00154 2.10541 A17 2.08992 0.00007 -0.00023 -0.00021 -0.00029 2.08963 A18 2.08939 0.00014 -0.00129 -0.00011 -0.00125 2.08814 A19 1.94361 -0.00051 0.00051 -0.00064 0.00129 1.94490 A20 1.94335 -0.00041 -0.00426 -0.00338 -0.00693 1.93642 A21 2.02931 0.00035 0.00338 -0.00005 -0.00154 2.02777 A22 1.90109 0.00046 -0.00422 0.00064 -0.00385 1.89724 A23 1.79615 0.00003 -0.00884 -0.00203 -0.00985 1.78631 A24 1.84045 0.00018 0.01331 0.00593 0.02130 1.86175 A25 1.93753 -0.00027 -0.00256 -0.00291 -0.00542 1.93211 A26 1.97234 -0.00034 0.00218 -0.00553 -0.00305 1.96929 A27 1.89591 0.00119 0.00478 0.00554 0.00952 1.90543 A28 1.84877 0.00051 0.00226 -0.00018 0.00203 1.85080 A29 1.87330 -0.00025 0.00530 0.00462 0.01000 1.88330 A30 1.93355 -0.00088 -0.01205 -0.00126 -0.01288 1.92066 A31 2.13225 0.00028 -0.01887 -0.00873 -0.03196 2.10030 A32 1.66773 0.00018 -0.00244 -0.00319 -0.00819 1.65954 A33 1.88608 -0.00055 0.00093 -0.00059 0.00012 1.88620 A34 1.98265 -0.00101 -0.00970 -0.00774 -0.01690 1.96575 D1 0.00954 -0.00006 0.00327 -0.00008 0.00302 0.01256 D2 -3.12324 0.00002 0.00800 0.00392 0.01199 -3.11126 D3 3.13851 -0.00020 0.00914 0.00415 0.01290 -3.13178 D4 0.00573 -0.00012 0.01387 0.00816 0.02186 0.02759 D5 -0.01609 0.00003 -0.00176 0.00068 -0.00106 -0.01715 D6 3.12336 -0.00001 -0.00105 0.00074 -0.00037 3.12299 D7 3.13804 0.00017 -0.00768 -0.00358 -0.01089 3.12715 D8 -0.00570 0.00013 -0.00697 -0.00352 -0.01020 -0.01590 D9 1.32669 0.00051 0.03304 0.02751 0.06064 1.38734 D10 -2.88225 0.00074 0.03561 0.02154 0.05745 -2.82480 D11 -0.72915 0.00024 0.02516 0.02019 0.04576 -0.68339 D12 -1.82757 0.00037 0.03896 0.03179 0.07057 -1.75700 D13 0.24667 0.00060 0.04153 0.02582 0.06738 0.31405 D14 2.39977 0.00010 0.03108 0.02446 0.05569 2.45546 D15 0.00429 0.00007 -0.00275 -0.00029 -0.00285 0.00144 D16 -3.13270 0.00002 -0.00200 -0.00074 -0.00262 -3.13532 D17 3.13758 -0.00002 -0.00708 -0.00403 -0.01115 3.12643 D18 0.00060 -0.00007 -0.00633 -0.00448 -0.01092 -0.01033 D19 -1.77472 -0.00034 -0.07324 -0.05456 -0.12773 -1.90245 D20 2.38291 -0.00029 -0.06520 -0.05255 -0.11887 2.26404 D21 0.27476 -0.00046 -0.08212 -0.05775 -0.14074 0.13403 D22 1.37550 -0.00026 -0.06867 -0.05064 -0.11902 1.25648 D23 -0.75005 -0.00020 -0.06063 -0.04863 -0.11016 -0.86021 D24 -2.85820 -0.00037 -0.07755 -0.05383 -0.13203 -2.99022 D25 -0.01172 -0.00004 0.00065 0.00007 0.00064 -0.01108 D26 3.13783 -0.00003 0.00044 -0.00012 0.00026 3.13809 D27 3.12528 0.00001 -0.00010 0.00052 0.00041 3.12569 D28 -0.00836 0.00002 -0.00031 0.00033 0.00003 -0.00833 D29 0.00519 0.00000 0.00090 0.00053 0.00137 0.00656 D30 -3.13037 0.00001 0.00078 0.00006 0.00088 -3.12949 D31 3.13883 -0.00001 0.00111 0.00071 0.00175 3.14058 D32 0.00326 0.00000 0.00100 0.00025 0.00126 0.00452 D33 0.00874 0.00000 -0.00034 -0.00091 -0.00116 0.00758 D34 -3.13071 0.00004 -0.00105 -0.00096 -0.00184 -3.13256 D35 -3.13888 -0.00001 -0.00022 -0.00044 -0.00067 -3.13955 D36 0.00485 0.00003 -0.00093 -0.00050 -0.00136 0.00350 D37 0.31268 -0.00030 0.10451 0.07385 0.17742 0.49010 D38 2.44194 -0.00072 0.10070 0.07154 0.17108 2.61302 D39 -1.84956 -0.00014 0.09754 0.07364 0.17070 -1.67886 D40 1.04908 -0.00041 -0.00354 -0.00571 -0.00956 1.03951 D41 -0.99383 0.00076 0.00776 0.00419 0.01210 -0.98172 D42 -1.04715 -0.00061 -0.00610 -0.00796 -0.01427 -1.06142 D43 -3.09005 0.00056 0.00520 0.00194 0.00739 -3.08266 D44 -3.05792 -0.00062 -0.00552 -0.00970 -0.01552 -3.07343 D45 1.18237 0.00056 0.00579 0.00019 0.00615 1.18852 D46 -0.89348 0.00057 -0.06272 -0.04294 -0.10429 -0.99777 D47 1.06977 -0.00024 -0.06578 -0.04745 -0.11290 0.95688 Item Value Threshold Converged? Maximum Force 0.003181 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.191438 0.001800 NO RMS Displacement 0.055489 0.001200 NO Predicted change in Energy=-9.412645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.760137 -0.735493 0.165703 2 6 0 -4.504533 -1.049660 -0.380458 3 6 0 -3.396534 -0.240386 -0.078728 4 6 0 -3.530590 0.867918 0.756971 5 6 0 -4.783938 1.187619 1.291808 6 6 0 -5.890599 0.393408 0.993807 7 1 0 -2.421613 -0.476707 -0.504776 8 1 0 -2.664922 1.486335 0.986848 9 1 0 -4.895725 2.058586 1.935749 10 1 0 -6.864924 0.651234 1.405512 11 6 0 -4.266361 -2.212092 -1.307588 12 1 0 -3.684024 -3.019115 -0.807274 13 1 0 -3.718342 -1.888944 -2.215971 14 6 0 -6.950230 -1.575724 -0.121727 15 1 0 -6.947989 -2.487717 0.509471 16 1 0 -7.901833 -1.058460 0.092846 17 8 0 -5.427601 -2.907253 -1.756103 18 16 0 -6.904151 -2.105798 -1.880371 19 8 0 -6.825472 -0.912178 -2.709836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404825 0.000000 3 C 2.427241 1.404859 0.000000 4 C 2.809164 2.432985 1.394526 0.000000 5 C 2.432989 2.807126 2.417118 1.399693 0.000000 6 C 1.406127 2.427391 2.787900 2.418862 1.394373 7 H 3.415005 2.163859 1.089879 2.151710 3.402687 8 H 3.897584 3.418328 2.156914 1.088424 2.161588 9 H 3.418647 3.896028 3.404551 2.161203 1.088917 10 H 2.163491 3.413821 3.876556 3.403724 2.152008 11 C 2.565599 1.505837 2.480790 3.780241 4.310775 12 H 3.236025 2.175813 2.886999 4.192783 4.828309 13 H 3.342416 2.166011 2.718292 4.058808 4.785943 14 C 1.484899 2.514979 3.796543 4.293883 3.785098 15 H 2.144634 2.971608 4.243737 4.795848 4.336273 16 H 2.167136 3.430123 4.582184 4.822838 4.025376 17 O 2.918983 2.488997 3.748466 4.915904 5.145099 18 S 2.715313 3.020486 4.362231 5.213394 5.040300 19 O 3.071625 3.291149 4.373974 5.103307 4.958847 6 7 8 9 10 6 C 0.000000 7 H 3.877721 0.000000 8 H 3.405809 2.477434 0.000000 9 H 2.156351 4.301756 2.490856 0.000000 10 H 1.088707 4.966333 4.302638 2.477809 0.000000 11 C 3.837082 2.656908 4.637608 5.399446 4.723566 12 H 4.445017 2.854649 4.955454 5.897071 5.337228 13 H 4.497833 2.569846 4.770771 5.848590 5.428501 14 C 2.498943 4.675783 5.382287 4.654289 2.701680 15 H 3.107014 5.055782 5.862222 5.187960 3.265395 16 H 2.639075 5.543321 5.890711 4.706268 2.391930 17 O 4.320965 4.063168 5.870247 6.210654 4.972378 18 S 3.941347 4.963804 6.252635 5.994885 4.289498 19 O 4.036770 4.944279 6.060406 5.842159 4.402489 11 12 13 14 15 11 C 0.000000 12 H 1.113874 0.000000 13 H 1.109012 1.806347 0.000000 14 C 3.002397 3.636132 3.863815 0.000000 15 H 3.250969 3.559447 4.268159 1.109120 0.000000 16 H 4.063095 4.737541 4.849942 1.104152 1.768098 17 O 1.425796 1.988177 2.042057 2.600492 2.760510 18 S 2.701355 3.514954 3.210768 1.837371 2.420563 19 O 3.194546 4.234102 3.294272 2.674727 3.586262 16 17 18 19 16 H 0.000000 17 O 3.599789 0.000000 18 S 2.446604 1.684629 0.000000 19 O 3.005825 2.616099 1.455656 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 -0.521626 -0.613019 0.401310 2 6 0 -0.627671 0.769749 0.177166 3 6 0 -1.863933 1.315834 -0.206337 4 6 0 -2.984270 0.500652 -0.364537 5 6 0 -2.875816 -0.878626 -0.152476 6 6 0 -1.651705 -1.430582 0.223254 7 1 0 -1.949714 2.387194 -0.387067 8 1 0 -3.938101 0.934558 -0.658811 9 1 0 -3.745174 -1.520640 -0.285791 10 1 0 -1.570588 -2.505071 0.378746 11 6 0 0.529231 1.725423 0.302898 12 1 0 0.423140 2.377218 1.199906 13 1 0 0.611512 2.368922 -0.596573 14 6 0 0.766110 -1.222673 0.819624 15 1 0 0.936011 -1.073694 1.905481 16 1 0 0.797885 -2.313665 0.652659 17 8 0 1.812343 1.137006 0.503603 18 16 0 2.141895 -0.406831 -0.084561 19 8 0 1.880507 -0.530266 -1.511226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0343394 0.7724031 0.6485687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3599301274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.013195 0.001330 0.001260 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.774298312243E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254174 0.000855208 0.001144889 2 6 0.001839775 -0.001244618 -0.001381146 3 6 0.000608112 0.000530250 0.000250721 4 6 0.000079636 -0.000121561 -0.000066283 5 6 -0.000183298 0.000005833 -0.000139641 6 6 -0.000121440 0.000382279 0.000978701 7 1 -0.000035686 0.000021993 0.000081808 8 1 -0.000081525 -0.000058081 -0.000018382 9 1 0.000022629 -0.000070857 -0.000024342 10 1 -0.000030747 -0.000085396 0.000012653 11 6 0.002155008 -0.000558113 0.002798834 12 1 -0.000225882 0.000967745 0.000403889 13 1 -0.000342406 0.000608186 -0.001202185 14 6 -0.001137750 -0.001082256 -0.002803164 15 1 0.000089796 0.000395081 -0.000599630 16 1 0.000485880 0.000320324 -0.000481207 17 8 -0.001991149 0.000736847 -0.002233288 18 16 -0.001782968 -0.004634039 0.005587458 19 8 0.000906190 0.003031176 -0.002309684 ------------------------------------------------------------------- Cartesian Forces: Max 0.005587458 RMS 0.001444252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003850619 RMS 0.000693208 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.49D-04 DEPred=-9.41D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 1.2809D+00 1.4514D+00 Trust test= 1.58D+00 RLast= 4.84D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 1 0 1 0 0 Eigenvalues --- 0.00054 0.00584 0.00834 0.01146 0.01226 Eigenvalues --- 0.01505 0.01826 0.02280 0.02728 0.02805 Eigenvalues --- 0.02987 0.03769 0.04052 0.04984 0.06062 Eigenvalues --- 0.06273 0.06966 0.08368 0.08460 0.09020 Eigenvalues --- 0.09334 0.10316 0.10870 0.11042 0.11096 Eigenvalues --- 0.12369 0.13698 0.15231 0.15686 0.16188 Eigenvalues --- 0.17245 0.19768 0.24822 0.25050 0.25443 Eigenvalues --- 0.25863 0.26014 0.26099 0.27089 0.27499 Eigenvalues --- 0.27929 0.34971 0.36899 0.38496 0.42133 Eigenvalues --- 0.50881 0.53015 0.54131 0.55026 0.65753 Eigenvalues --- 0.72872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.74482736D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46937 1.52703 -3.85485 1.25552 0.60293 Iteration 1 RMS(Cart)= 0.03506588 RMS(Int)= 0.00188190 Iteration 2 RMS(Cart)= 0.00088088 RMS(Int)= 0.00173650 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00173650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65473 0.00162 0.00067 0.00180 0.00246 2.65719 R2 2.65720 0.00052 0.00022 0.00005 0.00039 2.65758 R3 2.80605 0.00153 -0.00136 0.00784 0.00466 2.81071 R4 2.65480 0.00060 -0.00022 -0.00049 -0.00038 2.65442 R5 2.84562 -0.00068 0.00313 -0.00054 0.00392 2.84954 R6 2.63527 0.00000 0.00021 -0.00023 -0.00015 2.63512 R7 2.05957 -0.00007 0.00011 -0.00006 0.00005 2.05962 R8 2.64504 0.00031 0.00007 -0.00085 -0.00124 2.64379 R9 2.05682 -0.00010 0.00012 -0.00004 0.00009 2.05691 R10 2.63498 -0.00008 0.00004 -0.00013 -0.00042 2.63456 R11 2.05775 -0.00007 0.00008 0.00006 0.00014 2.05790 R12 2.05736 0.00001 0.00001 0.00016 0.00017 2.05753 R13 2.10492 -0.00064 -0.00042 -0.00165 -0.00207 2.10284 R14 2.09573 0.00099 0.00189 -0.00019 0.00169 2.09742 R15 2.69436 0.00261 -0.00076 0.00551 0.00677 2.70113 R16 2.09593 -0.00067 -0.00127 -0.00016 -0.00143 2.09450 R17 2.08654 -0.00036 0.00029 0.00162 0.00191 2.08846 R18 3.47213 -0.00233 -0.01527 -0.00287 -0.02011 3.45202 R19 3.18349 -0.00056 0.01105 -0.00034 0.01195 3.19544 R20 2.75079 0.00385 0.00649 -0.00197 0.00452 2.75531 A1 2.08453 0.00007 0.00051 -0.00151 -0.00068 2.08385 A2 2.11126 -0.00019 0.00140 0.00756 0.00996 2.12122 A3 2.08740 0.00012 -0.00187 -0.00603 -0.00934 2.07805 A4 2.08586 -0.00027 -0.00040 0.00050 -0.00094 2.08492 A5 2.15720 -0.00064 0.00002 -0.00561 -0.00112 2.15607 A6 2.04000 0.00090 0.00020 0.00493 0.00193 2.04193 A7 2.10681 -0.00017 -0.00001 0.00017 0.00092 2.10773 A8 2.09051 0.00013 0.00000 -0.00050 -0.00088 2.08963 A9 2.08585 0.00004 0.00001 0.00033 -0.00004 2.08581 A10 2.09047 0.00035 0.00030 -0.00018 0.00005 2.09052 A11 2.09633 -0.00017 -0.00017 0.00010 -0.00004 2.09629 A12 2.09637 -0.00018 -0.00011 0.00007 -0.00001 2.09636 A13 2.09315 0.00028 0.00004 0.00028 0.00004 2.09319 A14 2.09507 -0.00015 -0.00001 -0.00011 0.00002 2.09509 A15 2.09496 -0.00013 -0.00002 -0.00017 -0.00006 2.09490 A16 2.10541 -0.00026 -0.00043 0.00075 0.00065 2.10607 A17 2.08963 0.00005 0.00041 -0.00018 0.00007 2.08970 A18 2.08814 0.00020 0.00001 -0.00057 -0.00072 2.08742 A19 1.94490 -0.00062 -0.00715 0.00624 -0.00384 1.94105 A20 1.93642 -0.00008 -0.00051 -0.00206 -0.00347 1.93295 A21 2.02777 -0.00004 -0.00779 0.00905 0.01018 2.03794 A22 1.89724 0.00059 0.00661 -0.00267 0.00437 1.90161 A23 1.78631 0.00046 0.00577 -0.00372 0.00025 1.78655 A24 1.86175 -0.00022 0.00448 -0.00789 -0.00729 1.85446 A25 1.93211 -0.00038 -0.00091 -0.00521 -0.00632 1.92579 A26 1.96929 -0.00044 0.00039 -0.01376 -0.01340 1.95589 A27 1.90543 0.00138 0.01455 0.00556 0.02042 1.92585 A28 1.85080 0.00045 0.00018 0.00174 0.00184 1.85264 A29 1.88330 -0.00073 -0.00264 0.01399 0.01110 1.89440 A30 1.92066 -0.00037 -0.01243 -0.00126 -0.01364 1.90702 A31 2.10030 0.00087 -0.01035 0.00204 0.00085 2.10115 A32 1.65954 -0.00014 0.00856 0.01009 0.02377 1.68331 A33 1.88620 -0.00011 0.00295 -0.00982 -0.00697 1.87923 A34 1.96575 -0.00096 -0.02608 -0.01019 -0.03714 1.92861 D1 0.01256 -0.00021 -0.00091 -0.00197 -0.00237 0.01019 D2 -3.11126 -0.00020 -0.00506 0.01024 0.00505 -3.10620 D3 -3.13178 -0.00031 0.00747 0.00457 0.01313 -3.11864 D4 0.02759 -0.00030 0.00333 0.01678 0.02056 0.04815 D5 -0.01715 0.00016 0.00311 0.00200 0.00487 -0.01228 D6 3.12299 0.00006 0.00305 0.00114 0.00418 3.12717 D7 3.12715 0.00026 -0.00510 -0.00447 -0.01028 3.11687 D8 -0.01590 0.00016 -0.00516 -0.00533 -0.01097 -0.02687 D9 1.38734 0.00015 0.03008 0.02480 0.05468 1.44202 D10 -2.82480 0.00018 0.02994 0.01434 0.04407 -2.78072 D11 -0.68339 0.00041 0.02496 0.00733 0.03202 -0.65137 D12 -1.75700 0.00005 0.03848 0.03136 0.07015 -1.68685 D13 0.31405 0.00008 0.03834 0.02090 0.05954 0.37359 D14 2.45546 0.00031 0.03335 0.01389 0.04749 2.50295 D15 0.00144 0.00014 -0.00205 0.00132 -0.00112 0.00032 D16 -3.13532 0.00004 -0.00175 0.00045 -0.00146 -3.13678 D17 3.12643 0.00012 0.00239 -0.01018 -0.00810 3.11833 D18 -0.01033 0.00002 0.00269 -0.01106 -0.00844 -0.01877 D19 -1.90245 -0.00035 -0.02530 -0.02809 -0.05336 -1.95581 D20 2.26404 -0.00062 -0.02860 -0.02754 -0.05391 2.21013 D21 0.13403 -0.00023 -0.02859 -0.02207 -0.04893 0.08510 D22 1.25648 -0.00033 -0.02962 -0.01613 -0.04608 1.21041 D23 -0.86021 -0.00060 -0.03292 -0.01558 -0.04662 -0.90683 D24 -2.99022 -0.00021 -0.03290 -0.01012 -0.04164 -3.03187 D25 -0.01108 -0.00001 0.00276 -0.00068 0.00217 -0.00891 D26 3.13809 -0.00005 0.00151 -0.00065 0.00100 3.13909 D27 3.12569 0.00009 0.00246 0.00019 0.00250 3.12819 D28 -0.00833 0.00005 0.00121 0.00022 0.00134 -0.00699 D29 0.00656 -0.00004 -0.00055 0.00069 0.00031 0.00688 D30 -3.12949 -0.00003 -0.00177 0.00005 -0.00173 -3.13122 D31 3.14058 0.00000 0.00071 0.00066 0.00148 -3.14113 D32 0.00452 0.00001 -0.00052 0.00002 -0.00056 0.00396 D33 0.00758 -0.00003 -0.00239 -0.00135 -0.00384 0.00374 D34 -3.13256 0.00007 -0.00233 -0.00049 -0.00315 -3.13571 D35 -3.13955 -0.00004 -0.00117 -0.00071 -0.00180 -3.14135 D36 0.00350 0.00006 -0.00110 0.00015 -0.00111 0.00239 D37 0.49010 -0.00026 0.00521 -0.00023 0.00725 0.49735 D38 2.61302 -0.00072 -0.00415 0.00997 0.00836 2.62138 D39 -1.67886 0.00005 0.00660 0.00248 0.01059 -1.66827 D40 1.03951 -0.00086 -0.03252 -0.02268 -0.05432 0.98519 D41 -0.98172 0.00026 -0.00867 -0.01322 -0.02186 -1.00358 D42 -1.06142 -0.00078 -0.03812 -0.02788 -0.06560 -1.12702 D43 -3.08266 0.00035 -0.01427 -0.01842 -0.03314 -3.11579 D44 -3.07343 -0.00072 -0.03000 -0.03706 -0.06663 -3.14006 D45 1.18852 0.00041 -0.00615 -0.02760 -0.03416 1.15435 D46 -0.99777 0.00078 0.02061 0.01914 0.03798 -0.95978 D47 0.95688 0.00034 0.02115 0.01039 0.03143 0.98830 Item Value Threshold Converged? Maximum Force 0.003851 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.163097 0.001800 NO RMS Displacement 0.034978 0.001200 NO Predicted change in Energy=-1.083983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.757509 -0.728269 0.154972 2 6 0 -4.497988 -1.044645 -0.384196 3 6 0 -3.389478 -0.242388 -0.066934 4 6 0 -3.525098 0.860909 0.774982 5 6 0 -4.780240 1.181749 1.303164 6 6 0 -5.887618 0.393636 0.992930 7 1 0 -2.412052 -0.480948 -0.485999 8 1 0 -2.658453 1.473931 1.015601 9 1 0 -4.892837 2.048069 1.953328 10 1 0 -6.862935 0.651457 1.402526 11 6 0 -4.261096 -2.197592 -1.326745 12 1 0 -3.643789 -2.989514 -0.847093 13 1 0 -3.750738 -1.852329 -2.249906 14 6 0 -6.956228 -1.562454 -0.126913 15 1 0 -6.983969 -2.438665 0.551284 16 1 0 -7.897114 -1.009350 0.046860 17 8 0 -5.413891 -2.925869 -1.755455 18 16 0 -6.920259 -2.163670 -1.851496 19 8 0 -6.848226 -0.998485 -2.725026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406125 0.000000 3 C 2.427528 1.404660 0.000000 4 C 2.809548 2.433382 1.394446 0.000000 5 C 2.433427 2.807789 2.416517 1.399035 0.000000 6 C 1.406333 2.428209 2.787211 2.418129 1.394149 7 H 3.415274 2.163158 1.089903 2.151633 3.402055 8 H 3.898014 3.418559 2.156856 1.088470 2.161028 9 H 3.419035 3.896769 3.404078 2.160685 1.088992 10 H 2.163794 3.414983 3.875975 3.402770 2.151441 11 C 2.567810 1.507913 2.483881 3.783302 4.313453 12 H 3.253486 2.174038 2.867058 4.179829 4.828515 13 H 3.327774 2.166012 2.736382 4.069708 4.784330 14 C 1.487364 2.525324 3.803667 4.296366 3.782948 15 H 2.141663 2.999752 4.257487 4.785501 4.304549 16 H 2.160695 3.426530 4.573835 4.810671 4.011747 17 O 2.932107 2.501646 3.761705 4.930551 5.160348 18 S 2.727321 3.045091 4.398000 5.251056 5.071823 19 O 3.091451 3.317413 4.427197 5.172097 5.025564 6 7 8 9 10 6 C 0.000000 7 H 3.877072 0.000000 8 H 3.405152 2.477310 0.000000 9 H 2.156178 4.301226 2.490269 0.000000 10 H 1.088799 4.965806 4.301609 2.476932 0.000000 11 C 3.839392 2.659452 4.640596 5.402186 4.726052 12 H 4.457146 2.817884 4.935874 5.897434 5.355404 13 H 4.486268 2.604637 4.787549 5.846766 5.412483 14 C 2.494447 4.684884 5.384779 4.649824 2.692451 15 H 3.069033 5.080457 5.850990 5.144836 3.207509 16 H 2.627069 5.536159 5.877815 4.691280 2.380259 17 O 4.335568 4.074334 5.884677 6.226286 4.986967 18 S 3.961934 5.002007 6.294075 6.027095 4.303125 19 O 4.084601 4.996071 6.136719 5.915407 4.445133 11 12 13 14 15 11 C 0.000000 12 H 1.112777 0.000000 13 H 1.109909 1.809008 0.000000 14 C 3.017737 3.677963 3.855683 0.000000 15 H 3.316496 3.662744 4.317897 1.108362 0.000000 16 H 4.064399 4.776083 4.814372 1.105164 1.769525 17 O 1.429376 1.990586 2.040354 2.624853 2.832589 18 S 2.710658 3.525067 3.209599 1.826730 2.419305 19 O 3.175892 4.214172 3.247956 2.660811 3.581446 16 17 18 19 16 H 0.000000 17 O 3.617704 0.000000 18 S 2.427026 1.690951 0.000000 19 O 2.963720 2.590791 1.458047 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 -0.527544 -0.618168 0.369514 2 6 0 -0.640818 0.768666 0.166912 3 6 0 -1.884531 1.315320 -0.190042 4 6 0 -3.004501 0.499080 -0.344629 5 6 0 -2.889487 -0.882009 -0.153153 6 6 0 -1.659291 -1.435394 0.199032 7 1 0 -1.976301 2.389124 -0.352561 8 1 0 -3.963636 0.934317 -0.619210 9 1 0 -3.759179 -1.524563 -0.282237 10 1 0 -1.574629 -2.511531 0.341323 11 6 0 0.519728 1.724690 0.280727 12 1 0 0.402026 2.398160 1.158711 13 1 0 0.612310 2.341805 -0.637149 14 6 0 0.759708 -1.242358 0.776479 15 1 0 0.898183 -1.159822 1.873055 16 1 0 0.789477 -2.322237 0.543320 17 8 0 1.808223 1.148879 0.507300 18 16 0 2.159134 -0.408513 -0.050113 19 8 0 1.940030 -0.497379 -1.488861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0527896 0.7647912 0.6397583 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9511116682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004053 0.002355 -0.001433 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.776002724240E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670849 -0.000106952 0.001086287 2 6 -0.001234694 -0.002173985 -0.002406223 3 6 0.000636177 -0.000036020 -0.000213522 4 6 0.000428320 -0.000128509 -0.000070430 5 6 -0.000284485 0.000294164 0.000192417 6 6 -0.000203724 0.000304991 0.000611775 7 1 -0.000004360 0.000041074 0.000034832 8 1 -0.000039902 -0.000062036 -0.000039900 9 1 0.000000383 -0.000052031 -0.000045207 10 1 -0.000014599 -0.000054811 -0.000003170 11 6 0.000305245 -0.000011223 0.001636371 12 1 -0.000304596 0.000468431 0.000224487 13 1 -0.000232464 0.000622024 -0.000689798 14 6 0.000031715 0.000046445 -0.000897092 15 1 0.000056766 -0.000190140 -0.000547307 16 1 -0.000208736 0.000152756 0.000139450 17 8 -0.002466857 0.002063427 0.001477164 18 16 0.003570803 -0.003603308 0.001789281 19 8 -0.000705842 0.002425702 -0.002279415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603308 RMS 0.001134719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269227 RMS 0.000621877 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -1.70D-04 DEPred=-1.08D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.1543D+00 6.9100D-01 Trust test= 1.57D+00 RLast= 2.30D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 1 0 1 0 0 Eigenvalues --- 0.00050 0.00743 0.00879 0.01152 0.01227 Eigenvalues --- 0.01537 0.01827 0.02285 0.02727 0.02807 Eigenvalues --- 0.02987 0.03982 0.04100 0.04779 0.05838 Eigenvalues --- 0.06242 0.06970 0.08251 0.08616 0.08946 Eigenvalues --- 0.09373 0.10250 0.10869 0.11038 0.11080 Eigenvalues --- 0.12434 0.13908 0.15182 0.15652 0.16167 Eigenvalues --- 0.16735 0.18381 0.24724 0.25213 0.25418 Eigenvalues --- 0.25659 0.25865 0.26427 0.27151 0.27499 Eigenvalues --- 0.27904 0.32202 0.35104 0.40207 0.41664 Eigenvalues --- 0.45997 0.52810 0.53813 0.54637 0.59095 Eigenvalues --- 0.70087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.21057287D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59128 1.94770 -1.79825 -1.60747 1.86674 Iteration 1 RMS(Cart)= 0.01466781 RMS(Int)= 0.00278053 Iteration 2 RMS(Cart)= 0.00016784 RMS(Int)= 0.00277703 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00277703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65719 -0.00026 -0.00100 0.00104 0.00040 2.65759 R2 2.65758 0.00053 0.00025 -0.00008 0.00041 2.65800 R3 2.81071 0.00021 0.00061 0.00247 0.00038 2.81109 R4 2.65442 0.00040 0.00049 0.00039 0.00146 2.65588 R5 2.84954 -0.00259 -0.00376 -0.00011 -0.00168 2.84787 R6 2.63512 0.00011 0.00001 0.00003 -0.00021 2.63491 R7 2.05962 -0.00003 0.00001 -0.00025 -0.00023 2.05938 R8 2.64379 0.00061 0.00151 -0.00022 0.00044 2.64423 R9 2.05691 -0.00008 0.00004 -0.00021 -0.00017 2.05674 R10 2.63456 0.00019 0.00028 -0.00005 -0.00037 2.63419 R11 2.05790 -0.00007 -0.00004 -0.00015 -0.00019 2.05770 R12 2.05753 0.00000 -0.00003 -0.00031 -0.00033 2.05720 R13 2.10284 -0.00041 -0.00139 -0.00127 -0.00265 2.10019 R14 2.09742 0.00066 0.00270 0.00020 0.00289 2.10032 R15 2.70113 -0.00090 -0.00176 0.00166 0.00284 2.70397 R16 2.09450 -0.00019 -0.00052 -0.00028 -0.00080 2.09370 R17 2.08846 0.00028 0.00021 0.00067 0.00088 2.08934 R18 3.45202 -0.00033 -0.00657 -0.00075 -0.01039 3.44162 R19 3.19544 -0.00301 -0.00790 0.00015 -0.00609 3.18935 R20 2.75531 0.00327 0.00709 0.00112 0.00821 2.76352 A1 2.08385 0.00033 0.00176 0.00019 0.00234 2.08618 A2 2.12122 -0.00110 -0.00467 0.00087 -0.00134 2.11988 A3 2.07805 0.00077 0.00291 -0.00104 -0.00101 2.07704 A4 2.08492 0.00001 0.00029 -0.00054 -0.00206 2.08287 A5 2.15607 0.00053 -0.00558 0.00308 0.00521 2.16128 A6 2.04193 -0.00053 0.00518 -0.00255 -0.00304 2.03889 A7 2.10773 -0.00013 -0.00133 0.00016 0.00019 2.10792 A8 2.08963 0.00011 0.00077 -0.00011 -0.00003 2.08961 A9 2.08581 0.00002 0.00057 -0.00004 -0.00016 2.08565 A10 2.09052 0.00012 0.00081 0.00010 0.00080 2.09133 A11 2.09629 -0.00010 -0.00034 -0.00002 -0.00031 2.09598 A12 2.09636 -0.00002 -0.00047 -0.00008 -0.00049 2.09587 A13 2.09319 -0.00003 0.00028 0.00016 -0.00002 2.09317 A14 2.09509 0.00002 -0.00035 -0.00010 -0.00022 2.09486 A15 2.09490 0.00001 0.00008 -0.00006 0.00025 2.09515 A16 2.10607 -0.00029 -0.00180 -0.00006 -0.00121 2.10486 A17 2.08970 0.00009 0.00048 -0.00001 0.00014 2.08984 A18 2.08742 0.00020 0.00132 0.00007 0.00107 2.08849 A19 1.94105 -0.00055 -0.00323 0.00480 -0.00308 1.93797 A20 1.93295 0.00010 0.00116 -0.00037 -0.00078 1.93217 A21 2.03794 -0.00020 -0.01799 -0.00278 -0.00639 2.03155 A22 1.90161 0.00045 0.00693 0.00149 0.00914 1.91075 A23 1.78655 0.00039 0.00838 -0.00246 0.00309 1.78965 A24 1.85446 -0.00011 0.00639 -0.00073 -0.00064 1.85382 A25 1.92579 -0.00007 -0.00048 -0.00114 -0.00187 1.92392 A26 1.95589 0.00003 -0.00165 -0.00149 -0.00359 1.95230 A27 1.92585 0.00044 0.00625 0.00021 0.00792 1.93377 A28 1.85264 0.00013 -0.00200 0.00418 0.00213 1.85477 A29 1.89440 -0.00066 -0.00480 0.00049 -0.00477 1.88962 A30 1.90702 0.00008 0.00233 -0.00209 -0.00018 1.90684 A31 2.10115 0.00090 -0.01195 -0.00287 -0.00107 2.10008 A32 1.68331 -0.00070 -0.00801 0.00240 0.00246 1.68576 A33 1.87923 0.00082 0.00436 -0.00137 0.00297 1.88220 A34 1.92861 0.00067 -0.00849 0.00150 -0.00858 1.92003 D1 0.01019 -0.00007 -0.00343 -0.00037 -0.00304 0.00715 D2 -3.10620 -0.00036 -0.00950 0.00040 -0.00916 -3.11536 D3 -3.11864 -0.00014 -0.00194 -0.00170 -0.00201 -3.12065 D4 0.04815 -0.00043 -0.00801 -0.00094 -0.00812 0.04003 D5 -0.01228 0.00009 0.00342 0.00084 0.00395 -0.00833 D6 3.12717 0.00002 0.00291 0.00058 0.00355 3.13071 D7 3.11687 0.00014 0.00207 0.00216 0.00294 3.11980 D8 -0.02687 0.00007 0.00156 0.00189 0.00254 -0.02434 D9 1.44202 -0.00022 0.01117 0.01020 0.02111 1.46313 D10 -2.78072 -0.00008 0.00704 0.01375 0.02028 -2.76044 D11 -0.65137 0.00036 0.01358 0.01019 0.02318 -0.62818 D12 -1.68685 -0.00029 0.01266 0.00887 0.02211 -1.66474 D13 0.37359 -0.00014 0.00852 0.01241 0.02128 0.39488 D14 2.50295 0.00030 0.01506 0.00886 0.02419 2.52713 D15 0.00032 0.00002 0.00123 -0.00031 0.00023 0.00055 D16 -3.13678 -0.00006 0.00028 -0.00009 -0.00013 -3.13691 D17 3.11833 0.00031 0.00737 -0.00095 0.00605 3.12438 D18 -0.01877 0.00022 0.00642 -0.00073 0.00569 -0.01308 D19 -1.95581 0.00027 -0.00509 -0.01158 -0.01664 -1.97246 D20 2.21013 0.00000 -0.01271 -0.01648 -0.02562 2.18451 D21 0.08510 0.00022 -0.00904 -0.01308 -0.01931 0.06579 D22 1.21041 -0.00002 -0.01124 -0.01086 -0.02263 1.18778 D23 -0.90683 -0.00029 -0.01887 -0.01575 -0.03161 -0.93844 D24 -3.03187 -0.00006 -0.01519 -0.01235 -0.02529 -3.05716 D25 -0.00891 0.00002 0.00101 0.00053 0.00173 -0.00718 D26 3.13909 -0.00002 0.00038 0.00040 0.00102 3.14010 D27 3.12819 0.00010 0.00196 0.00031 0.00209 3.13028 D28 -0.00699 0.00007 0.00132 0.00018 0.00138 -0.00561 D29 0.00688 -0.00001 -0.00106 -0.00006 -0.00084 0.00603 D30 -3.13122 -0.00002 -0.00156 -0.00024 -0.00185 -3.13307 D31 -3.14113 0.00003 -0.00042 0.00008 -0.00013 -3.14125 D32 0.00396 0.00002 -0.00093 -0.00010 -0.00114 0.00282 D33 0.00374 -0.00004 -0.00117 -0.00063 -0.00201 0.00172 D34 -3.13571 0.00002 -0.00066 -0.00036 -0.00161 -3.13732 D35 -3.14135 -0.00004 -0.00067 -0.00045 -0.00101 3.14083 D36 0.00239 0.00003 -0.00015 -0.00019 -0.00060 0.00178 D37 0.49735 0.00067 0.00644 0.01617 0.02625 0.52360 D38 2.62138 0.00014 -0.00190 0.01884 0.02100 2.64238 D39 -1.66827 0.00077 0.01076 0.01918 0.03218 -1.63609 D40 0.98519 -0.00007 -0.00921 -0.00535 -0.01350 0.97169 D41 -1.00358 -0.00074 0.00190 -0.00757 -0.00598 -1.00956 D42 -1.12702 0.00016 -0.00931 -0.00439 -0.01301 -1.14003 D43 -3.11579 -0.00050 0.00180 -0.00661 -0.00549 -3.12128 D44 -3.14006 0.00031 -0.00514 -0.00850 -0.01285 3.13028 D45 1.15435 -0.00035 0.00597 -0.01072 -0.00532 1.14903 D46 -0.95978 -0.00043 0.00109 -0.00851 -0.01069 -0.97047 D47 0.98830 0.00034 0.00026 -0.00854 -0.00864 0.97966 Item Value Threshold Converged? Maximum Force 0.003269 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.062097 0.001800 NO RMS Displacement 0.014692 0.001200 NO Predicted change in Energy=-7.735039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.758394 -0.724061 0.153485 2 6 0 -4.500402 -1.041704 -0.389049 3 6 0 -3.390334 -0.241487 -0.068667 4 6 0 -3.524156 0.858133 0.778148 5 6 0 -4.777954 1.177714 1.310885 6 6 0 -5.886676 0.392328 0.999422 7 1 0 -2.413430 -0.479302 -0.489048 8 1 0 -2.656734 1.469440 1.019919 9 1 0 -4.887736 2.040390 1.966186 10 1 0 -6.860820 0.647284 1.413114 11 6 0 -4.259200 -2.193672 -1.330280 12 1 0 -3.625355 -2.972291 -0.853685 13 1 0 -3.773158 -1.841634 -2.265765 14 6 0 -6.959338 -1.553868 -0.132876 15 1 0 -6.998634 -2.421326 0.555238 16 1 0 -7.896877 -0.989766 0.025955 17 8 0 -5.412969 -2.937072 -1.734747 18 16 0 -6.918667 -2.182190 -1.841803 19 8 0 -6.838682 -1.031345 -2.740549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406337 0.000000 3 C 2.426919 1.405433 0.000000 4 C 2.808088 2.434088 1.394334 0.000000 5 C 2.432609 2.809382 2.417185 1.399268 0.000000 6 C 1.406552 2.430237 2.788236 2.418148 1.393953 7 H 3.414899 2.163735 1.089779 2.151332 3.402416 8 H 3.896466 3.419086 2.156492 1.088380 2.160865 9 H 3.418496 3.898263 3.404379 2.160675 1.088890 10 H 2.163930 3.416437 3.876836 3.403082 2.151775 11 C 2.570778 1.507026 2.481456 3.781438 4.314059 12 H 3.258648 2.169968 2.851102 4.164765 4.820414 13 H 3.323086 2.165834 2.744862 4.076291 4.787327 14 C 1.487565 2.524738 3.803190 4.295136 3.782118 15 H 2.140166 3.006027 4.261547 4.782943 4.295988 16 H 2.158697 3.422128 4.569223 4.806372 4.009575 17 O 2.929532 2.497219 3.759395 4.928066 5.158545 18 S 2.730119 3.042894 4.399940 5.256463 5.080457 19 O 3.104332 3.316204 4.433275 5.190128 5.053776 6 7 8 9 10 6 C 0.000000 7 H 3.877979 0.000000 8 H 3.404866 2.476646 0.000000 9 H 2.156066 4.301071 2.489733 0.000000 10 H 1.088623 4.966557 4.301730 2.477840 0.000000 11 C 3.842342 2.655862 4.637858 5.402687 4.729236 12 H 4.457381 2.795839 4.917072 5.888315 5.357979 13 H 4.485420 2.619452 4.796388 5.849940 5.409484 14 C 2.494069 4.684744 5.383468 4.649331 2.691628 15 H 3.057842 5.087837 5.848597 5.133573 3.189249 16 H 2.626543 5.531183 5.873223 4.690551 2.382762 17 O 4.334165 4.073037 5.882377 6.224781 4.985269 18 S 3.970605 5.002692 6.299835 6.037850 4.313207 19 O 4.113459 4.995684 6.154976 5.949378 4.480089 11 12 13 14 15 11 C 0.000000 12 H 1.111373 0.000000 13 H 1.111440 1.814993 0.000000 14 C 3.022230 3.694176 3.844967 0.000000 15 H 3.333393 3.696977 4.324095 1.107939 0.000000 16 H 4.064659 4.790623 4.794029 1.105629 1.770973 17 O 1.430880 1.993257 2.042289 2.621165 2.832731 18 S 2.708237 3.527965 3.192170 1.821229 2.410267 19 O 3.161263 4.201546 3.206154 2.662244 3.580480 16 17 18 19 16 H 0.000000 17 O 3.614121 0.000000 18 S 2.422249 1.687730 0.000000 19 O 2.962270 2.583812 1.462390 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 -0.531311 -0.623654 0.356991 2 6 0 -0.638686 0.764858 0.161318 3 6 0 -1.883296 1.317002 -0.186998 4 6 0 -3.006623 0.505062 -0.338848 5 6 0 -2.896591 -0.877256 -0.151653 6 6 0 -1.667194 -1.436786 0.192751 7 1 0 -1.972684 2.391638 -0.344431 8 1 0 -3.965362 0.944636 -0.607479 9 1 0 -3.769956 -1.515343 -0.277187 10 1 0 -1.585661 -2.513200 0.333411 11 6 0 0.520230 1.720944 0.279391 12 1 0 0.390372 2.399721 1.149763 13 1 0 0.628240 2.323951 -0.647980 14 6 0 0.756487 -1.254707 0.752209 15 1 0 0.891039 -1.195573 1.850356 16 1 0 0.784561 -2.329424 0.494115 17 8 0 1.803008 1.138060 0.528679 18 16 0 2.161094 -0.409603 -0.041361 19 8 0 1.959974 -0.468751 -1.488648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0610350 0.7628787 0.6383667 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9380173902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003869 0.000909 0.000243 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.776801701348E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012209 -0.000537296 0.000474047 2 6 -0.000557425 -0.000831948 -0.001020341 3 6 0.000192102 -0.000024133 -0.000190307 4 6 0.000350805 -0.000105834 -0.000104627 5 6 -0.000150444 0.000214723 0.000228423 6 6 0.000080424 0.000138462 0.000213549 7 1 0.000032925 0.000024907 -0.000002043 8 1 0.000014619 -0.000018099 -0.000018378 9 1 -0.000007671 -0.000002221 -0.000020111 10 1 -0.000042027 -0.000006841 0.000000040 11 6 -0.001451288 0.000605822 0.000491708 12 1 -0.000088328 -0.000154712 -0.000186597 13 1 -0.000203886 0.000097587 0.000071274 14 6 -0.000326521 0.000778174 0.000300461 15 1 -0.000108368 -0.000399952 0.000083448 16 1 -0.000344099 0.000072254 0.000258030 17 8 -0.000412107 0.000965815 0.001770019 18 16 0.003172101 -0.000739869 -0.002267425 19 8 -0.001163021 -0.000076840 -0.000081168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172101 RMS 0.000717678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684057 RMS 0.000428575 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -7.99D-05 DEPred=-7.74D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.1543D+00 3.0417D-01 Trust test= 1.03D+00 RLast= 1.01D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00047 0.00717 0.00865 0.01148 0.01229 Eigenvalues --- 0.01554 0.01826 0.02283 0.02728 0.02807 Eigenvalues --- 0.02987 0.03993 0.04090 0.04693 0.05684 Eigenvalues --- 0.06236 0.06949 0.07908 0.08422 0.08938 Eigenvalues --- 0.09381 0.10833 0.10876 0.11033 0.11095 Eigenvalues --- 0.12364 0.13927 0.15155 0.15652 0.16178 Eigenvalues --- 0.16615 0.18418 0.24739 0.25186 0.25469 Eigenvalues --- 0.25606 0.25876 0.26397 0.27142 0.27499 Eigenvalues --- 0.27908 0.32487 0.35628 0.40088 0.44585 Eigenvalues --- 0.48422 0.52619 0.53620 0.54565 0.58542 Eigenvalues --- 0.69909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.76999544D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25818 -0.44918 1.31400 -1.83766 0.71466 Iteration 1 RMS(Cart)= 0.05342898 RMS(Int)= 0.00285077 Iteration 2 RMS(Cart)= 0.00304601 RMS(Int)= 0.00117553 Iteration 3 RMS(Cart)= 0.00000939 RMS(Int)= 0.00117550 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.00064 -0.00169 -0.00035 -0.00268 2.65491 R2 2.65800 0.00036 0.00044 0.00066 0.00093 2.65893 R3 2.81109 0.00058 0.00395 0.00017 0.00501 2.81610 R4 2.65588 0.00013 0.00091 0.00028 0.00088 2.65677 R5 2.84787 -0.00163 0.00012 -0.00059 -0.00150 2.84637 R6 2.63491 -0.00002 -0.00030 -0.00016 -0.00029 2.63462 R7 2.05938 0.00002 0.00020 -0.00005 0.00015 2.05953 R8 2.64423 0.00038 0.00112 0.00013 0.00173 2.64597 R9 2.05674 0.00000 0.00004 -0.00007 -0.00003 2.05671 R10 2.63419 0.00024 -0.00002 -0.00004 0.00026 2.63445 R11 2.05770 -0.00001 -0.00003 -0.00013 -0.00016 2.05754 R12 2.05720 0.00004 0.00005 0.00010 0.00014 2.05734 R13 2.10019 -0.00002 0.00029 -0.00032 -0.00003 2.10016 R14 2.10032 -0.00012 0.00130 0.00004 0.00134 2.10166 R15 2.70397 -0.00163 -0.00395 -0.00222 -0.00708 2.69690 R16 2.09370 0.00037 -0.00026 0.00057 0.00032 2.09402 R17 2.08934 0.00037 0.00044 0.00080 0.00124 2.09058 R18 3.44162 0.00139 -0.00655 -0.00003 -0.00573 3.43589 R19 3.18935 -0.00168 -0.00133 0.00238 0.00115 3.19050 R20 2.76352 -0.00007 0.00261 0.00108 0.00369 2.76721 A1 2.08618 -0.00005 0.00045 -0.00109 -0.00061 2.08557 A2 2.11988 -0.00059 0.00146 0.00362 0.00298 2.12286 A3 2.07704 0.00064 -0.00189 -0.00256 -0.00248 2.07456 A4 2.08287 0.00029 -0.00003 0.00068 0.00158 2.08444 A5 2.16128 0.00001 0.00358 0.00079 0.00032 2.16160 A6 2.03889 -0.00030 -0.00358 -0.00153 -0.00202 2.03687 A7 2.10792 -0.00005 0.00005 0.00007 -0.00064 2.10728 A8 2.08961 0.00006 0.00005 -0.00003 0.00040 2.09000 A9 2.08565 0.00000 -0.00010 -0.00003 0.00025 2.08590 A10 2.09133 -0.00007 -0.00012 -0.00025 -0.00031 2.09102 A11 2.09598 0.00000 0.00014 0.00011 0.00022 2.09619 A12 2.09587 0.00007 -0.00001 0.00014 0.00009 2.09596 A13 2.09317 -0.00007 -0.00032 -0.00014 -0.00025 2.09292 A14 2.09486 0.00004 0.00002 0.00006 -0.00002 2.09484 A15 2.09515 0.00003 0.00030 0.00008 0.00028 2.09542 A16 2.10486 -0.00004 -0.00003 0.00074 0.00024 2.10510 A17 2.08984 0.00000 0.00004 -0.00056 -0.00028 2.08955 A18 2.08849 0.00004 -0.00001 -0.00018 0.00004 2.08853 A19 1.93797 -0.00015 0.00139 0.00196 0.00494 1.94291 A20 1.93217 -0.00001 -0.00398 -0.00126 -0.00396 1.92821 A21 2.03155 0.00067 -0.00634 -0.00277 -0.01530 2.01625 A22 1.91075 0.00007 0.00071 0.00102 0.00134 1.91209 A23 1.78965 -0.00029 -0.00660 0.00062 -0.00412 1.78553 A24 1.85382 -0.00032 0.01547 0.00069 0.01813 1.87194 A25 1.92392 -0.00013 -0.00412 0.00033 -0.00380 1.92011 A26 1.95230 0.00026 -0.00353 -0.00071 -0.00377 1.94854 A27 1.93377 0.00001 0.00689 0.00253 0.00828 1.94205 A28 1.85477 -0.00008 0.00197 -0.00028 0.00151 1.85628 A29 1.88962 -0.00023 0.00298 -0.00135 0.00165 1.89128 A30 1.90684 0.00016 -0.00412 -0.00069 -0.00407 1.90278 A31 2.10008 0.00033 -0.02549 -0.00375 -0.03460 2.06548 A32 1.68576 -0.00072 -0.01303 -0.00092 -0.01665 1.66911 A33 1.88220 0.00043 0.00221 -0.00224 -0.00084 1.88136 A34 1.92003 0.00100 -0.00761 -0.00157 -0.00874 1.91129 D1 0.00715 -0.00003 0.00027 -0.00066 -0.00029 0.00686 D2 -3.11536 -0.00020 0.00263 0.00355 0.00643 -3.10893 D3 -3.12065 -0.00006 0.00470 0.00223 0.00705 -3.11360 D4 0.04003 -0.00023 0.00707 0.00644 0.01378 0.05381 D5 -0.00833 0.00003 0.00067 0.00081 0.00137 -0.00696 D6 3.13071 0.00000 0.00082 0.00089 0.00165 3.13237 D7 3.11980 0.00004 -0.00373 -0.00196 -0.00573 3.11408 D8 -0.02434 0.00002 -0.00359 -0.00188 -0.00544 -0.02978 D9 1.46313 -0.00013 0.04112 0.01362 0.05469 1.51782 D10 -2.76044 -0.00015 0.03839 0.01304 0.05176 -2.70868 D11 -0.62818 0.00024 0.03570 0.01346 0.04978 -0.57841 D12 -1.66474 -0.00015 0.04557 0.01648 0.06198 -1.60276 D13 0.39488 -0.00017 0.04284 0.01590 0.05905 0.45392 D14 2.52713 0.00022 0.04015 0.01632 0.05707 2.58420 D15 0.00055 0.00001 -0.00085 0.00022 -0.00064 -0.00009 D16 -3.13691 -0.00003 -0.00136 0.00006 -0.00125 -3.13816 D17 3.12438 0.00017 -0.00292 -0.00368 -0.00687 3.11751 D18 -0.01308 0.00013 -0.00344 -0.00383 -0.00748 -0.02056 D19 -1.97246 0.00020 -0.08754 -0.03303 -0.12002 -2.09248 D20 2.18451 0.00021 -0.08669 -0.03480 -0.12237 2.06215 D21 0.06579 0.00015 -0.09952 -0.03264 -0.13207 -0.06628 D22 1.18778 0.00002 -0.08529 -0.02894 -0.11350 1.07427 D23 -0.93844 0.00004 -0.08444 -0.03071 -0.11584 -1.05428 D24 -3.05716 -0.00002 -0.09727 -0.02854 -0.12555 3.10048 D25 -0.00718 0.00001 0.00048 0.00008 0.00051 -0.00668 D26 3.14010 -0.00001 0.00020 -0.00017 0.00004 3.14014 D27 3.13028 0.00005 0.00099 0.00023 0.00112 3.13140 D28 -0.00561 0.00003 0.00072 -0.00002 0.00065 -0.00497 D29 0.00603 -0.00001 0.00047 0.00006 0.00057 0.00660 D30 -3.13307 0.00000 0.00008 -0.00013 0.00000 -3.13307 D31 -3.14125 0.00000 0.00074 0.00032 0.00104 -3.14022 D32 0.00282 0.00002 0.00036 0.00013 0.00047 0.00329 D33 0.00172 -0.00001 -0.00105 -0.00050 -0.00151 0.00022 D34 -3.13732 0.00002 -0.00119 -0.00059 -0.00179 -3.13911 D35 3.14083 -0.00002 -0.00066 -0.00032 -0.00094 3.13989 D36 0.00178 0.00001 -0.00081 -0.00040 -0.00123 0.00056 D37 0.52360 0.00066 0.13837 0.03629 0.17377 0.69737 D38 2.64238 0.00064 0.13179 0.03763 0.16854 2.81093 D39 -1.63609 0.00047 0.13555 0.03928 0.17520 -1.46089 D40 0.97169 -0.00004 0.00015 -0.01018 -0.01054 0.96115 D41 -1.00956 -0.00095 0.01314 -0.00752 0.00569 -1.00386 D42 -1.14003 0.00027 -0.00050 -0.01127 -0.01202 -1.15205 D43 -3.12128 -0.00065 0.01249 -0.00861 0.00421 -3.11707 D44 3.13028 0.00040 -0.00232 -0.00985 -0.01255 3.11774 D45 1.14903 -0.00051 0.01067 -0.00719 0.00369 1.15272 D46 -0.97047 -0.00033 -0.08873 -0.01654 -0.10340 -1.07387 D47 0.97966 0.00010 -0.09473 -0.01983 -0.11368 0.86598 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.222919 0.001800 NO RMS Displacement 0.053673 0.001200 NO Predicted change in Energy=-9.852183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.762089 -0.714365 0.147142 2 6 0 -4.505308 -1.035085 -0.392705 3 6 0 -3.389377 -0.247025 -0.060717 4 6 0 -3.517962 0.845500 0.795787 5 6 0 -4.772262 1.169536 1.327065 6 6 0 -5.885299 0.394652 1.004271 7 1 0 -2.412592 -0.489210 -0.479080 8 1 0 -2.646886 1.447742 1.046918 9 1 0 -4.878208 2.026737 1.989997 10 1 0 -6.859041 0.651678 1.417826 11 6 0 -4.269297 -2.173337 -1.350528 12 1 0 -3.547529 -2.908737 -0.934174 13 1 0 -3.891122 -1.790714 -2.323903 14 6 0 -6.970443 -1.536638 -0.143539 15 1 0 -7.043043 -2.372973 0.579767 16 1 0 -7.900652 -0.948003 -0.033591 17 8 0 -5.407151 -2.988370 -1.629321 18 16 0 -6.905525 -2.234371 -1.821273 19 8 0 -6.775729 -1.121444 -2.764059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404918 0.000000 3 C 2.427215 1.405900 0.000000 4 C 2.808919 2.433920 1.394183 0.000000 5 C 2.433323 2.808776 2.417634 1.400186 0.000000 6 C 1.407043 2.429005 2.788472 2.418887 1.394092 7 H 3.414964 2.164463 1.089858 2.151414 3.403181 8 H 3.897280 3.419163 2.156475 1.088364 2.161736 9 H 3.419211 3.897573 3.404708 2.161417 1.088806 10 H 2.164259 3.415150 3.877154 3.404013 2.151990 11 C 2.569054 1.506235 2.479627 3.779491 4.312455 12 H 3.299816 2.172810 2.805824 4.133756 4.821357 13 H 3.281023 2.162806 2.785092 4.101384 4.782160 14 C 1.490217 2.527950 3.807098 4.298435 3.783920 15 H 2.139857 3.029149 4.275412 4.778225 4.273672 16 H 2.158866 3.415392 4.565491 4.807545 4.015243 17 O 2.907387 2.481504 3.747919 4.914137 5.141155 18 S 2.737247 3.039759 4.405950 5.273537 5.103864 19 O 3.109385 3.284143 4.420413 5.210991 5.098997 6 7 8 9 10 6 C 0.000000 7 H 3.878304 0.000000 8 H 3.405604 2.476963 0.000000 9 H 2.156291 4.301813 2.490668 0.000000 10 H 1.088698 4.966970 4.302736 2.478279 0.000000 11 C 3.840717 2.653876 4.635965 5.400972 4.727712 12 H 4.487217 2.710960 4.869783 5.889006 5.401349 13 H 4.453012 2.698766 4.837164 5.844400 5.364174 14 C 2.494972 4.688678 5.386730 4.650491 2.690539 15 H 3.029905 5.109873 5.843141 5.102227 3.143997 16 H 2.634678 5.525193 5.874449 4.698846 2.398030 17 O 4.313846 4.066477 5.870298 6.207298 4.964176 18 S 3.992032 5.003351 6.318266 6.065710 4.338572 19 O 4.158332 4.965664 6.178318 6.009383 4.543024 11 12 13 14 15 11 C 0.000000 12 H 1.111356 0.000000 13 H 1.112150 1.816419 0.000000 14 C 3.026284 3.771485 3.781635 0.000000 15 H 3.385197 3.846775 4.324920 1.108106 0.000000 16 H 4.052469 4.858519 4.693829 1.106286 1.772637 17 O 1.427135 1.986898 2.053087 2.599799 2.816900 18 S 2.678624 3.538057 3.088057 1.818196 2.408965 19 O 3.063781 4.118758 2.993764 2.660344 3.580357 16 17 18 19 16 H 0.000000 17 O 3.595413 0.000000 18 S 2.416780 1.688338 0.000000 19 O 2.958208 2.577993 1.464343 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 -0.535477 -0.638312 0.320579 2 6 0 -0.633371 0.752626 0.148816 3 6 0 -1.878735 1.323783 -0.166465 4 6 0 -3.012907 0.525745 -0.309767 5 6 0 -2.913120 -0.861303 -0.146483 6 6 0 -1.682954 -1.437839 0.166231 7 1 0 -1.959958 2.401871 -0.304014 8 1 0 -3.972140 0.978969 -0.552658 9 1 0 -3.794986 -1.488730 -0.265421 10 1 0 -1.609563 -2.516987 0.289990 11 6 0 0.537224 1.695021 0.250513 12 1 0 0.384111 2.443985 1.057186 13 1 0 0.700674 2.218292 -0.717138 14 6 0 0.752064 -1.291488 0.689833 15 1 0 0.870435 -1.300593 1.791561 16 1 0 0.781375 -2.348477 0.364589 17 8 0 1.778051 1.096361 0.622898 18 16 0 2.169453 -0.410082 -0.031255 19 8 0 1.983508 -0.375911 -1.483343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0908156 0.7599730 0.6373181 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2224647387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.012121 0.001373 0.001003 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.777579578925E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443610 -0.000946658 0.000852671 2 6 0.000974728 -0.000024187 -0.000315171 3 6 0.000001749 0.000258342 0.000077042 4 6 -0.000234336 0.000016018 0.000019892 5 6 0.000142614 -0.000184839 -0.000148126 6 6 0.000209674 0.000200491 0.000182748 7 1 -0.000083582 0.000021869 0.000010131 8 1 -0.000053650 -0.000020400 0.000001861 9 1 0.000013018 -0.000045469 -0.000036750 10 1 0.000041958 -0.000014299 -0.000022384 11 6 0.000646013 0.000459436 0.000816413 12 1 0.000119573 -0.000104889 -0.000237237 13 1 -0.000250618 -0.000174480 0.000156028 14 6 -0.000814055 0.002679199 0.000933604 15 1 -0.000078490 -0.000414739 0.000053107 16 1 -0.000213276 0.000106427 0.000600434 17 8 0.000181077 -0.000976178 -0.000548730 18 16 0.001115020 -0.000140658 -0.002109379 19 8 -0.001273807 -0.000694985 -0.000286156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679199 RMS 0.000637991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577339 RMS 0.000406711 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -7.78D-05 DEPred=-9.85D-05 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.1543D+00 1.4196D+00 Trust test= 7.90D-01 RLast= 4.73D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00072 0.00711 0.00909 0.01150 0.01228 Eigenvalues --- 0.01553 0.01811 0.02285 0.02728 0.02804 Eigenvalues --- 0.02986 0.03985 0.04030 0.04644 0.05338 Eigenvalues --- 0.06127 0.06916 0.07388 0.08224 0.08721 Eigenvalues --- 0.09349 0.10605 0.10870 0.11024 0.11078 Eigenvalues --- 0.11932 0.13659 0.15112 0.15608 0.16217 Eigenvalues --- 0.16583 0.18082 0.24733 0.25005 0.25440 Eigenvalues --- 0.25582 0.25876 0.26195 0.27133 0.27499 Eigenvalues --- 0.27885 0.32083 0.35488 0.39180 0.43513 Eigenvalues --- 0.48440 0.52946 0.53837 0.54780 0.64463 Eigenvalues --- 0.69783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.46307579D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79514 0.21840 -0.05115 -0.32136 0.35897 Iteration 1 RMS(Cart)= 0.02792065 RMS(Int)= 0.00116607 Iteration 2 RMS(Cart)= 0.00085666 RMS(Int)= 0.00092792 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00092792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65491 0.00094 0.00115 0.00069 0.00232 2.65723 R2 2.65893 0.00009 -0.00045 0.00034 0.00002 2.65895 R3 2.81610 0.00002 -0.00226 -0.00006 -0.00302 2.81309 R4 2.65677 0.00002 -0.00031 0.00028 0.00021 2.65697 R5 2.84637 0.00021 -0.00148 -0.00091 -0.00159 2.84478 R6 2.63462 -0.00014 0.00020 -0.00017 -0.00011 2.63452 R7 2.05953 -0.00008 -0.00018 0.00000 -0.00018 2.05936 R8 2.64597 -0.00032 -0.00045 0.00005 -0.00078 2.64519 R9 2.05671 -0.00005 -0.00006 -0.00003 -0.00009 2.05662 R10 2.63445 -0.00019 0.00003 -0.00021 -0.00042 2.63404 R11 2.05754 -0.00006 0.00000 0.00000 -0.00001 2.05754 R12 2.05734 -0.00005 -0.00015 -0.00003 -0.00018 2.05716 R13 2.10016 0.00006 -0.00067 -0.00041 -0.00108 2.09908 R14 2.10166 -0.00028 -0.00026 0.00038 0.00012 2.10178 R15 2.69690 0.00082 0.00347 0.00072 0.00491 2.70181 R16 2.09402 0.00035 0.00003 -0.00014 -0.00010 2.09392 R17 2.09058 0.00030 -0.00053 0.00032 -0.00021 2.09037 R18 3.43589 0.00258 0.00463 0.00171 0.00557 3.44146 R19 3.19050 0.00087 -0.00425 -0.00303 -0.00723 3.18326 R20 2.76721 -0.00046 -0.00074 -0.00024 -0.00098 2.76622 A1 2.08557 -0.00023 0.00063 -0.00014 0.00047 2.08605 A2 2.12286 0.00022 -0.00354 0.00146 -0.00049 2.12237 A3 2.07456 0.00001 0.00292 -0.00130 0.00012 2.07468 A4 2.08444 -0.00016 -0.00042 -0.00029 -0.00143 2.08302 A5 2.16160 0.00001 -0.00243 -0.00004 0.00066 2.16226 A6 2.03687 0.00014 0.00291 0.00035 0.00088 2.03776 A7 2.10728 0.00006 -0.00026 0.00024 0.00056 2.10785 A8 2.09000 -0.00004 0.00015 -0.00013 -0.00027 2.08973 A9 2.08590 -0.00002 0.00011 -0.00011 -0.00029 2.08561 A10 2.09102 0.00010 0.00039 0.00001 0.00035 2.09137 A11 2.09619 -0.00003 -0.00022 0.00006 -0.00013 2.09606 A12 2.09596 -0.00007 -0.00017 -0.00007 -0.00022 2.09574 A13 2.09292 0.00015 0.00031 0.00005 0.00020 2.09312 A14 2.09484 -0.00008 -0.00013 -0.00008 -0.00013 2.09471 A15 2.09542 -0.00007 -0.00018 0.00003 -0.00007 2.09536 A16 2.10510 0.00007 -0.00064 0.00014 -0.00015 2.10495 A17 2.08955 -0.00004 0.00016 -0.00009 -0.00011 2.08944 A18 2.08853 -0.00003 0.00048 -0.00004 0.00026 2.08879 A19 1.94291 0.00010 -0.00137 0.00177 -0.00094 1.94197 A20 1.92821 0.00012 0.00342 -0.00172 0.00081 1.92901 A21 2.01625 0.00018 0.00322 0.00010 0.00819 2.02445 A22 1.91209 -0.00009 0.00107 -0.00039 0.00098 1.91306 A23 1.78553 -0.00010 0.00441 -0.00083 0.00228 1.78781 A24 1.87194 -0.00024 -0.01109 0.00113 -0.01173 1.86021 A25 1.92011 -0.00033 0.00294 0.00029 0.00320 1.92332 A26 1.94854 0.00025 0.00232 -0.00093 0.00101 1.94955 A27 1.94205 0.00004 -0.00577 0.00109 -0.00374 1.93831 A28 1.85628 -0.00012 -0.00108 0.00009 -0.00089 1.85539 A29 1.89128 -0.00036 -0.00441 0.00109 -0.00335 1.88792 A30 1.90278 0.00049 0.00597 -0.00162 0.00378 1.90656 A31 2.06548 0.00008 0.01851 -0.00139 0.02136 2.08684 A32 1.66911 -0.00021 0.00549 0.00227 0.01012 1.67923 A33 1.88136 0.00076 0.00043 -0.00040 0.00039 1.88175 A34 1.91129 0.00063 0.00914 0.00105 0.00974 1.92103 D1 0.00686 -0.00010 -0.00098 -0.00198 -0.00295 0.00391 D2 -3.10893 -0.00014 -0.00593 -0.00328 -0.00940 -3.11832 D3 -3.11360 -0.00017 -0.00660 -0.00333 -0.00984 -3.12343 D4 0.05381 -0.00021 -0.01155 -0.00463 -0.01629 0.03752 D5 -0.00696 0.00006 -0.00003 0.00136 0.00137 -0.00559 D6 3.13237 0.00001 -0.00032 0.00091 0.00065 3.13302 D7 3.11408 0.00013 0.00551 0.00270 0.00807 3.12215 D8 -0.02978 0.00008 0.00522 0.00226 0.00735 -0.02243 D9 1.51782 -0.00016 -0.03474 0.01283 -0.02193 1.49589 D10 -2.70868 -0.00037 -0.03261 0.01255 -0.02035 -2.72903 D11 -0.57841 0.00047 -0.02751 0.01057 -0.01743 -0.59583 D12 -1.60276 -0.00023 -0.04037 0.01148 -0.02878 -1.63154 D13 0.45392 -0.00043 -0.03823 0.01119 -0.02720 0.42672 D14 2.58420 0.00041 -0.03314 0.00922 -0.02428 2.55992 D15 -0.00009 0.00007 0.00120 0.00124 0.00237 0.00228 D16 -3.13816 0.00003 0.00125 0.00075 0.00194 -3.13622 D17 3.11751 0.00010 0.00580 0.00244 0.00836 3.12587 D18 -0.02056 0.00007 0.00585 0.00196 0.00793 -0.01263 D19 -2.09248 -0.00002 0.07222 -0.00420 0.06774 -2.02474 D20 2.06215 -0.00006 0.06942 -0.00372 0.06658 2.12872 D21 -0.06628 0.00003 0.07915 -0.00394 0.07553 0.00925 D22 1.07427 -0.00006 0.06740 -0.00546 0.06147 1.13574 D23 -1.05428 -0.00010 0.06460 -0.00498 0.06031 -0.99397 D24 3.10048 0.00000 0.07434 -0.00520 0.06926 -3.11344 D25 -0.00668 0.00001 -0.00039 0.00017 -0.00017 -0.00685 D26 3.14014 -0.00002 -0.00012 -0.00009 -0.00020 3.13994 D27 3.13140 0.00004 -0.00044 0.00065 0.00026 3.13166 D28 -0.00497 0.00001 -0.00018 0.00039 0.00023 -0.00473 D29 0.00660 -0.00005 -0.00063 -0.00081 -0.00144 0.00516 D30 -3.13307 -0.00001 -0.00028 -0.00062 -0.00094 -3.13401 D31 -3.14022 -0.00002 -0.00090 -0.00055 -0.00141 3.14156 D32 0.00329 0.00002 -0.00054 -0.00036 -0.00091 0.00239 D33 0.00022 0.00001 0.00084 0.00005 0.00083 0.00105 D34 -3.13911 0.00006 0.00113 0.00049 0.00155 -3.13756 D35 3.13989 -0.00002 0.00049 -0.00014 0.00033 3.14022 D36 0.00056 0.00003 0.00077 0.00030 0.00105 0.00161 D37 0.69737 0.00021 -0.09920 0.00598 -0.09235 0.60502 D38 2.81093 0.00036 -0.09597 0.00765 -0.08742 2.72350 D39 -1.46089 0.00012 -0.09713 0.00727 -0.08985 -1.55074 D40 0.96115 -0.00046 0.00745 -0.00677 0.00102 0.96218 D41 -1.00386 -0.00124 -0.00477 -0.00869 -0.01357 -1.01743 D42 -1.15205 0.00015 0.00988 -0.00852 0.00155 -1.15050 D43 -3.11707 -0.00063 -0.00235 -0.01044 -0.01304 -3.13010 D44 3.11774 0.00022 0.01047 -0.00835 0.00241 3.12015 D45 1.15272 -0.00056 -0.00175 -0.01027 -0.01217 1.14054 D46 -1.07387 0.00027 0.05705 -0.00079 0.05486 -1.01901 D47 0.86598 0.00116 0.06251 -0.00002 0.06205 0.92803 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.121250 0.001800 NO RMS Displacement 0.028028 0.001200 NO Predicted change in Energy=-2.933257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.759579 -0.720374 0.151496 2 6 0 -4.502216 -1.038429 -0.391760 3 6 0 -3.389989 -0.241724 -0.067611 4 6 0 -3.521286 0.853315 0.785173 5 6 0 -4.774532 1.172156 1.320975 6 6 0 -5.884910 0.390906 1.005398 7 1 0 -2.413574 -0.479536 -0.489091 8 1 0 -2.652686 1.461648 1.029910 9 1 0 -4.881968 2.030880 1.981687 10 1 0 -6.858358 0.644761 1.421345 11 6 0 -4.261984 -2.185211 -1.336951 12 1 0 -3.586714 -2.943648 -0.886809 13 1 0 -3.826959 -1.818346 -2.292555 14 6 0 -6.965788 -1.542732 -0.139671 15 1 0 -7.026876 -2.395302 0.565434 16 1 0 -7.898183 -0.962518 -0.006958 17 8 0 -5.410676 -2.962752 -1.683473 18 16 0 -6.909896 -2.209476 -1.833452 19 8 0 -6.813343 -1.078045 -2.757203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406146 0.000000 3 C 2.427358 1.406009 0.000000 4 C 2.808558 2.434357 1.394127 0.000000 5 C 2.433036 2.809680 2.417475 1.399774 0.000000 6 C 1.407054 2.430410 2.788584 2.418478 1.393872 7 H 3.415275 2.164316 1.089765 2.151109 3.402727 8 H 3.896872 3.419399 2.156303 1.088316 2.161193 9 H 3.418947 3.898477 3.404460 2.160962 1.088802 10 H 2.164122 3.416414 3.877168 3.403566 2.151872 11 C 2.569827 1.505392 2.479666 3.779509 4.312677 12 H 3.277555 2.170962 2.830227 4.149306 4.819239 13 H 3.303626 2.162698 2.761713 4.087006 4.785248 14 C 1.488621 2.527263 3.805805 4.296623 3.782288 15 H 2.140741 3.021793 4.273827 4.784450 4.286100 16 H 2.158094 3.418542 4.565855 4.804367 4.009667 17 O 2.918408 2.489346 3.754755 4.922030 5.150616 18 S 2.735082 3.040847 4.402270 5.265032 5.093684 19 O 3.114302 3.307295 4.433136 5.207324 5.084456 6 7 8 9 10 6 C 0.000000 7 H 3.878317 0.000000 8 H 3.405049 2.476436 0.000000 9 H 2.156049 4.301151 2.489900 0.000000 10 H 1.088603 4.966883 4.302117 2.478191 0.000000 11 C 3.841467 2.654207 4.635887 5.401218 4.728435 12 H 4.470057 2.757950 4.894165 5.886585 5.376608 13 H 4.471292 2.653781 4.814152 5.847968 5.389743 14 C 2.493680 4.687765 5.384893 4.648996 2.689505 15 H 3.043126 5.105364 5.850243 5.118348 3.162746 16 H 2.628667 5.526904 5.870853 4.691769 2.388437 17 O 4.324575 4.071306 5.877438 6.216855 4.974920 18 S 3.983925 5.001691 6.308711 6.053792 4.329322 19 O 4.144512 4.986033 6.172790 5.987713 4.519995 11 12 13 14 15 11 C 0.000000 12 H 1.110786 0.000000 13 H 1.112212 1.816630 0.000000 14 C 3.026023 3.733487 3.816166 0.000000 15 H 3.362712 3.774177 4.329024 1.108052 0.000000 16 H 4.060271 4.825742 4.746710 1.106174 1.771913 17 O 1.429735 1.990447 2.046658 2.611160 2.826956 18 S 2.694167 3.532517 3.141378 1.821144 2.408914 19 O 3.122878 4.170130 3.111661 2.662827 3.580598 16 17 18 19 16 H 0.000000 17 O 3.605458 0.000000 18 S 2.422333 1.684511 0.000000 19 O 2.958729 2.583117 1.463822 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 -0.534446 -0.630976 0.340240 2 6 0 -0.636349 0.759133 0.154608 3 6 0 -1.881157 1.320124 -0.180954 4 6 0 -3.009914 0.515191 -0.327857 5 6 0 -2.906028 -0.869111 -0.148179 6 6 0 -1.676898 -1.437081 0.182771 7 1 0 -1.966198 2.396125 -0.331210 8 1 0 -3.968386 0.961239 -0.586321 9 1 0 -3.784080 -1.501483 -0.269096 10 1 0 -1.599894 -2.514522 0.317858 11 6 0 0.526050 1.708763 0.269664 12 1 0 0.384089 2.419197 1.111671 13 1 0 0.662075 2.275210 -0.677780 14 6 0 0.753151 -1.275148 0.718567 15 1 0 0.882500 -1.254479 1.818849 16 1 0 0.779900 -2.340675 0.422666 17 8 0 1.790816 1.116748 0.576301 18 16 0 2.165431 -0.407303 -0.035672 19 8 0 1.978766 -0.425388 -1.487431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0751829 0.7606338 0.6373439 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0162661898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006132 -0.000426 -0.000543 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.777888139853E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635453 -0.000608061 0.000412041 2 6 -0.000202845 0.000162665 0.000303853 3 6 -0.000076828 -0.000070807 -0.000053121 4 6 0.000031473 -0.000019892 -0.000043549 5 6 0.000035385 0.000016918 0.000067205 6 6 0.000234931 0.000038652 -0.000007914 7 1 -0.000005855 0.000000973 -0.000020461 8 1 0.000012977 0.000004648 -0.000004250 9 1 -0.000002084 0.000002913 -0.000003526 10 1 -0.000017976 0.000007516 0.000006648 11 6 -0.000810220 0.000462167 -0.000336756 12 1 0.000130714 -0.000257637 -0.000123888 13 1 -0.000083330 -0.000195162 0.000215378 14 6 -0.000465578 0.001405757 0.000416788 15 1 -0.000062746 -0.000314390 0.000107087 16 1 -0.000194519 -0.000056713 0.000235859 17 8 0.000858826 -0.000204313 0.000784727 18 16 0.000991683 0.000374199 -0.002225337 19 8 -0.001009462 -0.000749434 0.000269214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225337 RMS 0.000496643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001543131 RMS 0.000285992 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -3.09D-05 DEPred=-2.93D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.3875D+00 7.5714D-01 Trust test= 1.05D+00 RLast= 2.52D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00088 0.00560 0.00920 0.01147 0.01230 Eigenvalues --- 0.01547 0.01771 0.02284 0.02728 0.02804 Eigenvalues --- 0.02987 0.03808 0.04068 0.04771 0.04983 Eigenvalues --- 0.06122 0.06852 0.06998 0.08179 0.08722 Eigenvalues --- 0.09333 0.10715 0.10870 0.11039 0.11066 Eigenvalues --- 0.11910 0.13875 0.15216 0.15674 0.16228 Eigenvalues --- 0.16776 0.18835 0.24334 0.24935 0.25394 Eigenvalues --- 0.25448 0.25874 0.25935 0.27118 0.27498 Eigenvalues --- 0.27973 0.33197 0.33793 0.38293 0.41510 Eigenvalues --- 0.51121 0.52404 0.53183 0.54838 0.55338 Eigenvalues --- 0.70112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.83835903D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62013 0.03120 -0.56473 -0.00705 -0.07955 Iteration 1 RMS(Cart)= 0.03707541 RMS(Int)= 0.00101343 Iteration 2 RMS(Cart)= 0.00116868 RMS(Int)= 0.00036473 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00036473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65723 -0.00036 -0.00008 -0.00086 -0.00115 2.65608 R2 2.65895 0.00011 0.00068 0.00056 0.00118 2.66013 R3 2.81309 0.00040 0.00180 -0.00021 0.00177 2.81485 R4 2.65697 -0.00012 0.00080 0.00025 0.00096 2.65793 R5 2.84478 -0.00009 -0.00179 0.00074 -0.00128 2.84350 R6 2.63452 -0.00008 -0.00028 -0.00015 -0.00036 2.63415 R7 2.05936 0.00000 -0.00003 -0.00003 -0.00006 2.05930 R8 2.64519 -0.00003 0.00059 0.00001 0.00076 2.64595 R9 2.05662 0.00001 -0.00008 -0.00006 -0.00015 2.05647 R10 2.63404 0.00006 -0.00015 -0.00021 -0.00026 2.63377 R11 2.05754 0.00000 -0.00011 -0.00007 -0.00018 2.05736 R12 2.05716 0.00002 -0.00003 0.00005 0.00001 2.05718 R13 2.09908 0.00021 -0.00108 0.00022 -0.00086 2.09822 R14 2.10178 -0.00028 0.00133 -0.00029 0.00104 2.10282 R15 2.70181 -0.00067 -0.00078 -0.00092 -0.00189 2.69992 R16 2.09392 0.00031 -0.00004 0.00057 0.00053 2.09445 R17 2.09037 0.00016 0.00091 0.00044 0.00135 2.09171 R18 3.44146 0.00154 -0.00278 0.00042 -0.00219 3.43928 R19 3.18326 0.00035 -0.00331 0.00166 -0.00159 3.18167 R20 2.76622 -0.00082 0.00286 -0.00066 0.00220 2.76843 A1 2.08605 -0.00018 0.00005 -0.00084 -0.00073 2.08531 A2 2.12237 -0.00016 0.00231 0.00311 0.00464 2.12701 A3 2.07468 0.00034 -0.00237 -0.00226 -0.00392 2.07076 A4 2.08302 0.00020 -0.00011 0.00033 0.00047 2.08348 A5 2.16226 0.00002 0.00098 0.00245 0.00222 2.16448 A6 2.03776 -0.00021 -0.00088 -0.00277 -0.00270 2.03506 A7 2.10785 0.00003 0.00002 0.00038 0.00017 2.10801 A8 2.08973 -0.00003 0.00002 -0.00028 -0.00015 2.08958 A9 2.08561 0.00000 -0.00004 -0.00010 -0.00002 2.08559 A10 2.09137 -0.00008 0.00009 -0.00041 -0.00029 2.09107 A11 2.09606 0.00003 0.00003 0.00023 0.00025 2.09631 A12 2.09574 0.00005 -0.00012 0.00018 0.00005 2.09580 A13 2.09312 -0.00004 -0.00004 -0.00024 -0.00022 2.09290 A14 2.09471 0.00002 -0.00012 0.00012 -0.00002 2.09469 A15 2.09536 0.00002 0.00016 0.00012 0.00024 2.09560 A16 2.10495 0.00008 0.00001 0.00079 0.00063 2.10557 A17 2.08944 -0.00004 -0.00024 -0.00046 -0.00061 2.08884 A18 2.08879 -0.00004 0.00023 -0.00033 -0.00002 2.08877 A19 1.94197 -0.00007 0.00206 0.00151 0.00405 1.94602 A20 1.92901 0.00017 -0.00243 0.00043 -0.00169 1.92733 A21 2.02445 0.00039 -0.00463 -0.00420 -0.01057 2.01387 A22 1.91306 -0.00010 0.00262 -0.00018 0.00233 1.91540 A23 1.78781 -0.00028 -0.00098 -0.00025 -0.00066 1.78715 A24 1.86021 -0.00016 0.00390 0.00278 0.00717 1.86739 A25 1.92332 -0.00029 -0.00116 -0.00170 -0.00280 1.92051 A26 1.94955 0.00028 -0.00320 -0.00098 -0.00395 1.94559 A27 1.93831 0.00018 0.00539 0.00546 0.01030 1.94862 A28 1.85539 -0.00007 0.00076 0.00122 0.00191 1.85730 A29 1.88792 -0.00021 -0.00054 -0.00233 -0.00285 1.88507 A30 1.90656 0.00008 -0.00140 -0.00195 -0.00302 1.90354 A31 2.08684 0.00011 -0.00932 -0.00302 -0.01401 2.07283 A32 1.67923 -0.00051 -0.00246 0.00169 -0.00184 1.67739 A33 1.88175 0.00042 -0.00060 0.00182 0.00118 1.88293 A34 1.92103 0.00068 -0.00335 0.00107 -0.00210 1.91893 D1 0.00391 -0.00005 -0.00247 0.00033 -0.00208 0.00183 D2 -3.11832 -0.00011 -0.00203 0.00050 -0.00139 -3.11971 D3 -3.12343 -0.00008 -0.00064 -0.00016 -0.00072 -3.12415 D4 0.03752 -0.00014 -0.00019 0.00000 -0.00003 0.03749 D5 -0.00559 0.00003 0.00247 -0.00014 0.00228 -0.00331 D6 3.13302 0.00001 0.00212 0.00026 0.00237 3.13538 D7 3.12215 0.00005 0.00071 0.00038 0.00104 3.12318 D8 -0.02243 0.00003 0.00036 0.00079 0.00112 -0.02131 D9 1.49589 -0.00010 0.02820 0.02205 0.05024 1.54613 D10 -2.72903 -0.00020 0.02636 0.02187 0.04835 -2.68068 D11 -0.59583 0.00024 0.02617 0.02256 0.04900 -0.54684 D12 -1.63154 -0.00013 0.03001 0.02155 0.05156 -1.57999 D13 0.42672 -0.00022 0.02817 0.02137 0.04967 0.47639 D14 2.55992 0.00021 0.02798 0.02206 0.05032 2.61024 D15 0.00228 0.00003 0.00098 -0.00062 0.00034 0.00262 D16 -3.13622 0.00001 0.00026 -0.00012 0.00014 -3.13608 D17 3.12587 0.00009 0.00059 -0.00072 -0.00025 3.12562 D18 -0.01263 0.00006 -0.00013 -0.00023 -0.00044 -0.01307 D19 -2.02474 0.00005 -0.04185 -0.02739 -0.06909 -2.09383 D20 2.12872 0.00011 -0.04492 -0.02850 -0.07366 2.05506 D21 0.00925 -0.00011 -0.04474 -0.02945 -0.07412 -0.06487 D22 1.13574 -0.00001 -0.04143 -0.02725 -0.06844 1.06730 D23 -0.99397 0.00005 -0.04450 -0.02836 -0.07302 -1.06699 D24 -3.11344 -0.00016 -0.04432 -0.02932 -0.07348 3.09626 D25 -0.00685 0.00001 0.00055 0.00070 0.00123 -0.00561 D26 3.13994 -0.00001 0.00007 0.00038 0.00046 3.14041 D27 3.13166 0.00003 0.00127 0.00021 0.00143 3.13309 D28 -0.00473 0.00001 0.00079 -0.00011 0.00066 -0.00408 D29 0.00516 -0.00003 -0.00057 -0.00050 -0.00105 0.00412 D30 -3.13401 -0.00001 -0.00088 -0.00042 -0.00128 -3.13529 D31 3.14156 -0.00001 -0.00009 -0.00018 -0.00028 3.14128 D32 0.00239 0.00001 -0.00040 -0.00010 -0.00051 0.00188 D33 0.00105 0.00001 -0.00095 0.00022 -0.00071 0.00033 D34 -3.13756 0.00004 -0.00059 -0.00018 -0.00080 -3.13836 D35 3.14022 -0.00001 -0.00064 0.00014 -0.00048 3.13974 D36 0.00161 0.00001 -0.00029 -0.00026 -0.00057 0.00104 D37 0.60502 0.00048 0.05876 0.03251 0.09093 0.69595 D38 2.72350 0.00041 0.05805 0.03187 0.08966 2.81317 D39 -1.55074 0.00012 0.06202 0.03263 0.09474 -1.45601 D40 0.96218 -0.00027 -0.01172 -0.01773 -0.02974 0.93244 D41 -1.01743 -0.00091 -0.00696 -0.02003 -0.02704 -1.04447 D42 -1.15050 0.00012 -0.01321 -0.01748 -0.03076 -1.18126 D43 -3.13010 -0.00052 -0.00845 -0.01978 -0.02806 3.12502 D44 3.12015 0.00027 -0.01309 -0.01664 -0.02990 3.09025 D45 1.14054 -0.00037 -0.00833 -0.01894 -0.02720 1.11334 D46 -1.01901 0.00002 -0.03123 -0.01043 -0.04110 -1.06011 D47 0.92803 0.00043 -0.03381 -0.00742 -0.04115 0.88688 Item Value Threshold Converged? Maximum Force 0.001543 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.152999 0.001800 NO RMS Displacement 0.037065 0.001200 NO Predicted change in Energy=-4.174121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.760187 -0.714112 0.147596 2 6 0 -4.503455 -1.032483 -0.395355 3 6 0 -3.388102 -0.242749 -0.062806 4 6 0 -3.516056 0.845706 0.798558 5 6 0 -4.769017 1.164366 1.336186 6 6 0 -5.881637 0.389953 1.012379 7 1 0 -2.412042 -0.481346 -0.484582 8 1 0 -2.645564 1.448710 1.049340 9 1 0 -4.873896 2.017281 2.004631 10 1 0 -6.854520 0.642983 1.430170 11 6 0 -4.262630 -2.170756 -1.349562 12 1 0 -3.536167 -2.901587 -0.936077 13 1 0 -3.894648 -1.786894 -2.327049 14 6 0 -6.973629 -1.525308 -0.149547 15 1 0 -7.066486 -2.351993 0.582829 16 1 0 -7.896916 -0.921601 -0.058550 17 8 0 -5.399913 -2.990735 -1.624356 18 16 0 -6.902153 -2.254851 -1.815384 19 8 0 -6.802499 -1.159009 -2.782538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405536 0.000000 3 C 2.427600 1.406514 0.000000 4 C 2.809432 2.434745 1.393935 0.000000 5 C 2.433895 2.809787 2.417452 1.400178 0.000000 6 C 1.407679 2.429903 2.788199 2.418555 1.393733 7 H 3.415246 2.164653 1.089732 2.150898 3.402777 8 H 3.897668 3.419828 2.156215 1.088238 2.161523 9 H 3.419736 3.898490 3.404352 2.161234 1.088707 10 H 2.164316 3.415733 3.876796 3.403729 2.151743 11 C 2.570208 1.504716 2.477449 3.777676 4.311926 12 H 3.302372 2.172919 2.802490 4.129355 4.818202 13 H 3.279476 2.161301 2.787072 4.104063 4.784741 14 C 1.489556 2.530822 3.809001 4.298305 3.781807 15 H 2.139743 3.044188 4.289087 4.783030 4.267399 16 H 2.156654 3.411936 4.559634 4.801036 4.010025 17 O 2.907340 2.479684 3.746632 4.913015 5.140789 18 S 2.744313 3.043750 4.412328 5.283162 5.116024 19 O 3.141661 3.316663 4.460334 5.257741 5.147525 6 7 8 9 10 6 C 0.000000 7 H 3.877905 0.000000 8 H 3.405070 2.476402 0.000000 9 H 2.155992 4.301168 2.490245 0.000000 10 H 1.088611 4.966487 4.302271 2.478219 0.000000 11 C 3.841507 2.650844 4.633591 5.400362 4.728840 12 H 4.486864 2.706487 4.864169 5.884942 5.401349 13 H 4.454051 2.701345 4.840387 5.847574 5.364870 14 C 2.492137 4.691501 5.386489 4.647505 2.685364 15 H 3.017722 5.128600 5.848721 5.091122 3.119743 16 H 2.632187 5.518982 5.867068 4.693867 2.398082 17 O 4.314335 4.064910 5.868881 6.206969 4.964869 18 S 4.004083 5.007739 6.327840 6.079263 4.351244 19 O 4.201032 5.001594 6.226042 6.060141 4.582226 11 12 13 14 15 11 C 0.000000 12 H 1.110331 0.000000 13 H 1.112763 1.818201 0.000000 14 C 3.034164 3.785356 3.780220 0.000000 15 H 3.410071 3.882304 4.341346 1.108334 0.000000 16 H 4.054026 4.868935 4.681129 1.106888 1.773978 17 O 1.428737 1.988775 2.051544 2.607513 2.838508 18 S 2.681631 3.538547 3.086401 1.819987 2.405798 19 O 3.086743 4.137019 3.009536 2.663851 3.580307 16 17 18 19 16 H 0.000000 17 O 3.601124 0.000000 18 S 2.419416 1.683670 0.000000 19 O 2.945204 2.581445 1.464988 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 -0.540244 -0.639846 0.314276 2 6 0 -0.637956 0.751695 0.142228 3 6 0 -1.884427 1.322081 -0.172816 4 6 0 -3.019079 0.524486 -0.312315 5 6 0 -2.920197 -0.862054 -0.144300 6 6 0 -1.689902 -1.438569 0.166338 7 1 0 -1.965655 2.399761 -0.312539 8 1 0 -3.978297 0.977453 -0.555181 9 1 0 -3.803070 -1.488812 -0.258276 10 1 0 -1.616811 -2.517296 0.293140 11 6 0 0.527807 1.697039 0.249424 12 1 0 0.370766 2.447291 1.052726 13 1 0 0.698294 2.214986 -0.720579 14 6 0 0.746863 -1.299840 0.669999 15 1 0 0.863381 -1.335940 1.771599 16 1 0 0.775220 -2.348851 0.317901 17 8 0 1.769000 1.098600 0.627050 18 16 0 2.173635 -0.403224 -0.017573 19 8 0 2.028601 -0.376972 -1.475128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0948975 0.7557838 0.6334916 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9461993414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006596 0.002211 -0.000107 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.778627846130E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236853 -0.000517189 0.000231795 2 6 0.000679267 0.000719736 0.001057644 3 6 -0.000269353 0.000095606 0.000085370 4 6 -0.000187584 -0.000013230 -0.000027799 5 6 0.000136818 -0.000158369 -0.000076743 6 6 0.000316105 -0.000032477 -0.000123278 7 1 -0.000008382 -0.000016117 -0.000022340 8 1 0.000018755 0.000024517 0.000013534 9 1 0.000001430 0.000018090 0.000013131 10 1 -0.000003800 0.000026435 0.000008050 11 6 -0.000935914 0.000500697 -0.000694586 12 1 0.000216361 -0.000292912 -0.000144718 13 1 0.000100498 -0.000359975 0.000379784 14 6 -0.000522361 0.001846988 0.000541833 15 1 -0.000131216 -0.000223909 0.000162249 16 1 -0.000107925 -0.000159189 0.000353236 17 8 0.001606919 -0.001103169 0.000044501 18 16 -0.000339555 0.000751311 -0.002499411 19 8 -0.000806917 -0.001106845 0.000697747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499411 RMS 0.000623240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840349 RMS 0.000344703 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -7.40D-05 DEPred=-4.17D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.3875D+00 8.5028D-01 Trust test= 1.77D+00 RLast= 2.83D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00057 0.00476 0.00946 0.01145 0.01233 Eigenvalues --- 0.01513 0.01796 0.02281 0.02726 0.02807 Eigenvalues --- 0.02987 0.03778 0.04173 0.04616 0.04812 Eigenvalues --- 0.06076 0.06562 0.07064 0.08166 0.08652 Eigenvalues --- 0.09326 0.10815 0.10874 0.11028 0.11070 Eigenvalues --- 0.11552 0.13822 0.15209 0.15697 0.16128 Eigenvalues --- 0.16701 0.19280 0.23233 0.24888 0.25373 Eigenvalues --- 0.25430 0.25852 0.25887 0.27119 0.27498 Eigenvalues --- 0.28442 0.31593 0.34187 0.37584 0.42662 Eigenvalues --- 0.51064 0.52955 0.53549 0.54739 0.59132 Eigenvalues --- 0.70634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.36364961D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.06487 -2.37481 -0.68878 0.36917 0.62956 Iteration 1 RMS(Cart)= 0.03572398 RMS(Int)= 0.00077214 Iteration 2 RMS(Cart)= 0.00088054 RMS(Int)= 0.00029493 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00029493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65608 0.00002 -0.00067 -0.00043 -0.00107 2.65501 R2 2.66013 -0.00008 0.00124 0.00038 0.00165 2.66178 R3 2.81485 0.00039 -0.00066 0.00059 -0.00038 2.81448 R4 2.65793 -0.00019 0.00011 0.00022 0.00039 2.65831 R5 2.84350 0.00080 0.00041 -0.00228 -0.00163 2.84187 R6 2.63415 -0.00017 -0.00030 -0.00041 -0.00073 2.63342 R7 2.05930 0.00000 -0.00007 0.00008 0.00001 2.05930 R8 2.64595 -0.00029 -0.00019 0.00022 -0.00006 2.64589 R9 2.05647 0.00003 -0.00014 0.00006 -0.00008 2.05639 R10 2.63377 -0.00008 -0.00044 -0.00022 -0.00072 2.63305 R11 2.05736 0.00002 -0.00009 0.00009 0.00000 2.05736 R12 2.05718 0.00001 0.00015 0.00011 0.00026 2.05744 R13 2.09822 0.00028 0.00026 0.00011 0.00037 2.09859 R14 2.10282 -0.00042 -0.00105 0.00032 -0.00073 2.10209 R15 2.69992 0.00001 -0.00014 -0.00152 -0.00134 2.69858 R16 2.09445 0.00029 0.00132 0.00016 0.00148 2.09593 R17 2.09171 0.00003 0.00106 0.00020 0.00126 2.09297 R18 3.43928 0.00184 0.00603 -0.00007 0.00573 3.44500 R19 3.18167 0.00147 0.00165 -0.00028 0.00144 3.18312 R20 2.76843 -0.00134 -0.00400 0.00198 -0.00202 2.76641 A1 2.08531 -0.00028 -0.00253 -0.00037 -0.00284 2.08247 A2 2.12701 0.00023 0.00759 0.00166 0.00943 2.13644 A3 2.07076 0.00006 -0.00502 -0.00134 -0.00660 2.06416 A4 2.08348 0.00011 0.00113 0.00048 0.00141 2.08489 A5 2.16448 -0.00027 0.00078 -0.00324 -0.00172 2.16276 A6 2.03506 0.00016 -0.00192 0.00269 0.00022 2.03528 A7 2.10801 0.00006 0.00069 -0.00021 0.00062 2.10864 A8 2.08958 -0.00006 -0.00060 -0.00008 -0.00075 2.08883 A9 2.08559 0.00000 -0.00010 0.00029 0.00012 2.08571 A10 2.09107 -0.00007 -0.00092 -0.00005 -0.00097 2.09010 A11 2.09631 0.00004 0.00053 0.00013 0.00066 2.09697 A12 2.09580 0.00002 0.00039 -0.00008 0.00032 2.09611 A13 2.09290 0.00003 -0.00025 0.00014 -0.00016 2.09274 A14 2.09469 -0.00002 0.00016 -0.00016 0.00002 2.09471 A15 2.09560 -0.00001 0.00009 0.00003 0.00014 2.09574 A16 2.10557 0.00015 0.00186 0.00002 0.00194 2.10752 A17 2.08884 -0.00005 -0.00103 -0.00001 -0.00106 2.08777 A18 2.08877 -0.00010 -0.00084 -0.00001 -0.00088 2.08789 A19 1.94602 -0.00001 0.00565 -0.00294 0.00233 1.94834 A20 1.92733 0.00011 0.00072 -0.00072 -0.00021 1.92711 A21 2.01387 0.00053 -0.00507 0.00399 0.00032 2.01419 A22 1.91540 -0.00022 -0.00258 -0.00014 -0.00262 1.91277 A23 1.78715 -0.00040 0.00010 -0.00155 -0.00197 1.78518 A24 1.86739 -0.00008 0.00075 0.00137 0.00188 1.86926 A25 1.92051 -0.00031 -0.00180 -0.00022 -0.00180 1.91871 A26 1.94559 0.00024 -0.00246 -0.00127 -0.00378 1.94182 A27 1.94862 0.00022 0.00917 0.00598 0.01485 1.96346 A28 1.85730 -0.00014 0.00137 -0.00305 -0.00172 1.85558 A29 1.88507 -0.00017 -0.00349 -0.00235 -0.00572 1.87935 A30 1.90354 0.00013 -0.00324 0.00043 -0.00278 1.90075 A31 2.07283 -0.00013 -0.00032 -0.00241 -0.00084 2.07199 A32 1.67739 -0.00033 0.00814 0.00114 0.00977 1.68716 A33 1.88293 0.00015 0.00128 -0.00426 -0.00309 1.87984 A34 1.91893 0.00044 0.00678 -0.00123 0.00557 1.92450 D1 0.00183 -0.00007 -0.00117 -0.00329 -0.00452 -0.00269 D2 -3.11971 -0.00002 -0.00061 0.00084 0.00013 -3.11958 D3 -3.12415 -0.00007 -0.00422 0.00063 -0.00378 -3.12793 D4 0.03749 -0.00003 -0.00366 0.00476 0.00088 0.03836 D5 -0.00331 0.00003 0.00043 0.00227 0.00273 -0.00058 D6 3.13538 0.00001 0.00080 0.00151 0.00230 3.13768 D7 3.12318 0.00004 0.00351 -0.00150 0.00216 3.12534 D8 -0.02131 0.00002 0.00388 -0.00226 0.00172 -0.01959 D9 1.54613 -0.00006 0.04262 0.01221 0.05488 1.60100 D10 -2.68068 -0.00028 0.04168 0.00750 0.04928 -2.63140 D11 -0.54684 0.00022 0.04226 0.01143 0.05361 -0.49322 D12 -1.57999 -0.00007 0.03956 0.01609 0.05559 -1.52440 D13 0.47639 -0.00028 0.03863 0.01138 0.04998 0.52638 D14 2.61024 0.00021 0.03921 0.01531 0.05432 2.66456 D15 0.00262 0.00005 0.00046 0.00261 0.00313 0.00575 D16 -3.13608 0.00004 0.00103 0.00106 0.00210 -3.13398 D17 3.12562 0.00001 -0.00005 -0.00128 -0.00121 3.12441 D18 -0.01307 -0.00001 0.00052 -0.00283 -0.00225 -0.01532 D19 -2.09383 -0.00009 -0.03330 -0.01841 -0.05188 -2.14571 D20 2.05506 0.00011 -0.03440 -0.01570 -0.04999 2.00507 D21 -0.06487 -0.00026 -0.03241 -0.01985 -0.05254 -0.11741 D22 1.06730 -0.00005 -0.03278 -0.01437 -0.04736 1.01994 D23 -1.06699 0.00015 -0.03388 -0.01166 -0.04547 -1.11246 D24 3.09626 -0.00022 -0.03189 -0.01581 -0.04802 3.04824 D25 -0.00561 0.00000 0.00100 -0.00085 0.00015 -0.00546 D26 3.14041 -0.00001 0.00034 -0.00087 -0.00055 3.13986 D27 3.13309 0.00001 0.00043 0.00070 0.00118 3.13427 D28 -0.00408 0.00000 -0.00022 0.00067 0.00048 -0.00360 D29 0.00412 -0.00004 -0.00175 -0.00021 -0.00199 0.00212 D30 -3.13529 -0.00001 -0.00119 -0.00031 -0.00151 -3.13679 D31 3.14128 -0.00002 -0.00109 -0.00019 -0.00129 3.13999 D32 0.00188 0.00001 -0.00053 -0.00029 -0.00080 0.00107 D33 0.00033 0.00002 0.00104 -0.00051 0.00055 0.00088 D34 -3.13836 0.00004 0.00067 0.00025 0.00098 -3.13738 D35 3.13974 -0.00001 0.00048 -0.00040 0.00006 3.13980 D36 0.00104 0.00001 0.00011 0.00035 0.00049 0.00154 D37 0.69595 0.00026 0.02631 0.01552 0.04218 0.73813 D38 2.81317 0.00026 0.03068 0.01301 0.04387 2.85703 D39 -1.45601 -0.00019 0.02823 0.01270 0.04079 -1.41521 D40 0.93244 -0.00038 -0.04269 -0.01306 -0.05538 0.87706 D41 -1.04447 -0.00076 -0.05355 -0.01109 -0.06450 -1.10897 D42 -1.18126 -0.00001 -0.04380 -0.01494 -0.05854 -1.23980 D43 3.12502 -0.00040 -0.05466 -0.01298 -0.06766 3.05736 D44 3.09025 0.00017 -0.04186 -0.01031 -0.05204 3.03821 D45 1.11334 -0.00021 -0.05272 -0.00834 -0.06115 1.05219 D46 -1.06011 0.00035 0.00813 0.00207 0.01011 -1.05000 D47 0.88688 0.00048 0.01477 -0.00242 0.01248 0.89936 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.176812 0.001800 NO RMS Displacement 0.035735 0.001200 NO Predicted change in Energy=-1.983994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.756889 -0.709200 0.142401 2 6 0 -4.498739 -1.026100 -0.396646 3 6 0 -3.382340 -0.241232 -0.055341 4 6 0 -3.508948 0.840079 0.814552 5 6 0 -4.762451 1.156166 1.352353 6 6 0 -5.875635 0.387788 1.017919 7 1 0 -2.406082 -0.479396 -0.476913 8 1 0 -2.637737 1.438955 1.072434 9 1 0 -4.867097 2.002729 2.028860 10 1 0 -6.848918 0.640010 1.435626 11 6 0 -4.259072 -2.155243 -1.360584 12 1 0 -3.498425 -2.867211 -0.976159 13 1 0 -3.934428 -1.759883 -2.348352 14 6 0 -6.978636 -1.505219 -0.160701 15 1 0 -7.109358 -2.301730 0.599974 16 1 0 -7.889424 -0.876839 -0.112937 17 8 0 -5.380436 -3.007180 -1.597234 18 16 0 -6.900199 -2.308347 -1.795394 19 8 0 -6.844703 -1.252573 -2.807976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404970 0.000000 3 C 2.428288 1.406718 0.000000 4 C 2.811635 2.435018 1.393548 0.000000 5 C 2.435669 2.809062 2.416408 1.400147 0.000000 6 C 1.408551 2.428151 2.786409 2.418084 1.393352 7 H 3.415300 2.164381 1.089736 2.150630 3.402022 8 H 3.899826 3.420237 2.156232 1.088193 2.161651 9 H 3.421259 3.897765 3.403492 2.161219 1.088706 10 H 2.164561 3.414160 3.875143 3.403110 2.150975 11 C 2.567773 1.503854 2.477046 3.777016 4.310318 12 H 3.317959 2.173971 2.785166 4.117129 4.817395 13 H 3.260238 2.160101 2.805175 4.116406 4.783741 14 C 1.489356 2.536753 3.813412 4.300032 3.779388 15 H 2.138854 3.071777 4.308800 4.783300 4.246303 16 H 2.154299 3.405806 4.552046 4.795478 4.007261 17 O 2.906675 2.478604 3.744368 4.911271 5.139593 18 S 2.760340 3.060664 4.435774 5.312719 5.145982 19 O 3.191132 3.371847 4.537376 5.350623 5.238907 6 7 8 9 10 6 C 0.000000 7 H 3.876123 0.000000 8 H 3.404689 2.476734 0.000000 9 H 2.155732 4.300749 2.490510 0.000000 10 H 1.088749 4.964843 4.301658 2.477204 0.000000 11 C 3.838953 2.650077 4.633202 5.398773 4.726471 12 H 4.496943 2.672849 4.845676 5.883852 5.416928 13 H 4.439882 2.734552 4.859604 5.846974 5.345299 14 C 2.487817 4.696867 5.388152 4.643110 2.677143 15 H 2.988354 5.157654 5.849046 5.059428 3.069198 16 H 2.633147 5.509762 5.860735 4.691871 2.404481 17 O 4.313938 4.060985 5.866655 6.205744 4.965549 18 S 4.029095 5.027976 6.358875 6.110957 4.374349 19 O 4.274033 5.072773 6.324593 6.156533 4.646510 11 12 13 14 15 11 C 0.000000 12 H 1.110525 0.000000 13 H 1.112379 1.816366 0.000000 14 C 3.042742 3.825162 3.757375 0.000000 15 H 3.462568 3.980302 4.366509 1.109119 0.000000 16 H 4.046035 4.897714 4.628049 1.107555 1.773995 17 O 1.428026 1.986779 2.052039 2.621785 2.883497 18 S 2.681055 3.543380 3.066328 1.823017 2.404492 19 O 3.097620 4.142486 2.989702 2.662675 3.575598 16 17 18 19 16 H 0.000000 17 O 3.610611 0.000000 18 S 2.420422 1.684433 0.000000 19 O 2.914765 2.586237 1.463920 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 -0.547870 -0.643124 0.290962 2 6 0 -0.650730 0.748487 0.127313 3 6 0 -1.900980 1.319183 -0.172750 4 6 0 -3.036840 0.522320 -0.302385 5 6 0 -2.935032 -0.864536 -0.139055 6 6 0 -1.700804 -1.440698 0.154451 7 1 0 -1.983619 2.397396 -0.307488 8 1 0 -3.998911 0.975464 -0.533132 9 1 0 -3.818816 -1.491619 -0.243812 10 1 0 -1.626068 -2.519985 0.276628 11 6 0 0.515481 1.693140 0.223014 12 1 0 0.348533 2.472641 0.996171 13 1 0 0.704185 2.177533 -0.760419 14 6 0 0.738652 -1.314528 0.626012 15 1 0 0.840507 -1.409052 1.726391 16 1 0 0.771374 -2.344794 0.220846 17 8 0 1.746784 1.105611 0.644869 18 16 0 2.186997 -0.392535 0.013137 19 8 0 2.113167 -0.367922 -1.448713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1128589 0.7471861 0.6253605 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5022987596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001478 0.003275 -0.001498 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779638684589E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193488 0.000159736 0.000337259 2 6 0.000009022 0.000616426 0.000816080 3 6 -0.000130086 -0.000101316 0.000095357 4 6 -0.000091084 -0.000030661 -0.000045259 5 6 0.000016158 -0.000078150 -0.000031345 6 6 0.000097157 -0.000049280 -0.000113982 7 1 0.000024752 -0.000021407 -0.000024969 8 1 0.000034951 0.000029858 0.000009160 9 1 -0.000001973 0.000030681 0.000027429 10 1 0.000004470 0.000029630 0.000018963 11 6 -0.000450363 -0.000011727 -0.001214835 12 1 0.000217285 -0.000226176 -0.000011741 13 1 0.000283844 -0.000130873 0.000129868 14 6 -0.000277124 0.000384021 -0.000017215 15 1 -0.000022364 0.000031298 0.000014013 16 1 0.000010115 -0.000212106 0.000085496 17 8 0.000591076 -0.000394385 0.000400008 18 16 -0.000348787 0.000453343 -0.000784698 19 8 -0.000160537 -0.000478913 0.000310411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214835 RMS 0.000308908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942632 RMS 0.000160558 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 DE= -1.01D-04 DEPred=-1.98D-05 R= 5.09D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.3875D+00 7.3152D-01 Trust test= 5.09D+00 RLast= 2.44D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00041 0.00457 0.00901 0.01143 0.01231 Eigenvalues --- 0.01502 0.01800 0.02277 0.02726 0.02808 Eigenvalues --- 0.02987 0.03790 0.04163 0.04793 0.04939 Eigenvalues --- 0.06000 0.06498 0.07115 0.08152 0.08589 Eigenvalues --- 0.09319 0.10794 0.10872 0.11047 0.11068 Eigenvalues --- 0.11471 0.13680 0.15209 0.15706 0.16084 Eigenvalues --- 0.16676 0.19647 0.22260 0.24901 0.25306 Eigenvalues --- 0.25423 0.25799 0.25882 0.27106 0.27497 Eigenvalues --- 0.28052 0.29940 0.34369 0.37629 0.42183 Eigenvalues --- 0.48939 0.51742 0.53002 0.54346 0.54838 Eigenvalues --- 0.70266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.56412842D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39525 0.48341 -1.96328 0.32604 0.75859 Iteration 1 RMS(Cart)= 0.03704996 RMS(Int)= 0.00086059 Iteration 2 RMS(Cart)= 0.00101900 RMS(Int)= 0.00031119 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00031119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65501 0.00005 -0.00192 0.00153 -0.00076 2.65425 R2 2.66178 -0.00009 0.00096 -0.00037 0.00051 2.66229 R3 2.81448 0.00033 0.00087 0.00070 0.00149 2.81596 R4 2.65831 -0.00016 0.00010 -0.00030 -0.00028 2.65803 R5 2.84187 0.00094 0.00110 0.00144 0.00241 2.84428 R6 2.63342 -0.00005 -0.00028 0.00007 -0.00012 2.63330 R7 2.05930 0.00004 0.00003 0.00010 0.00013 2.05943 R8 2.64589 -0.00006 0.00018 -0.00023 0.00011 2.64600 R9 2.05639 0.00005 -0.00004 0.00013 0.00009 2.05647 R10 2.63305 -0.00005 -0.00026 0.00007 -0.00011 2.63294 R11 2.05736 0.00004 -0.00003 0.00013 0.00010 2.05745 R12 2.05744 0.00001 0.00020 -0.00008 0.00012 2.05756 R13 2.09859 0.00029 0.00058 0.00042 0.00100 2.09959 R14 2.10209 -0.00008 -0.00052 -0.00026 -0.00077 2.10132 R15 2.69858 -0.00002 -0.00215 0.00035 -0.00174 2.69684 R16 2.09593 -0.00001 0.00092 -0.00019 0.00073 2.09666 R17 2.09297 -0.00012 0.00097 -0.00039 0.00058 2.09355 R18 3.44500 0.00043 -0.00135 0.00127 -0.00005 3.44496 R19 3.18312 0.00057 0.00615 -0.00178 0.00464 3.18776 R20 2.76641 -0.00057 -0.00059 -0.00030 -0.00089 2.76552 A1 2.08247 -0.00004 -0.00182 0.00034 -0.00130 2.08117 A2 2.13644 -0.00008 0.00607 -0.00014 0.00487 2.14131 A3 2.06416 0.00012 -0.00430 -0.00020 -0.00362 2.06054 A4 2.08489 0.00002 0.00132 -0.00044 0.00108 2.08598 A5 2.16276 0.00003 0.00031 -0.00024 -0.00104 2.16172 A6 2.03528 -0.00005 -0.00171 0.00068 -0.00013 2.03515 A7 2.10864 0.00001 0.00027 -0.00004 0.00001 2.10864 A8 2.08883 -0.00002 -0.00043 0.00011 -0.00020 2.08863 A9 2.08571 0.00001 0.00016 -0.00008 0.00019 2.08591 A10 2.09010 -0.00001 -0.00079 0.00029 -0.00047 2.08964 A11 2.09697 0.00001 0.00046 -0.00016 0.00028 2.09725 A12 2.09611 0.00000 0.00033 -0.00014 0.00018 2.09629 A13 2.09274 0.00000 -0.00028 0.00020 -0.00004 2.09270 A14 2.09471 0.00000 0.00015 -0.00010 0.00003 2.09474 A15 2.09574 0.00000 0.00013 -0.00010 0.00001 2.09574 A16 2.10752 0.00001 0.00130 -0.00036 0.00073 2.10824 A17 2.08777 0.00003 -0.00062 0.00050 -0.00001 2.08776 A18 2.08789 -0.00004 -0.00068 -0.00014 -0.00071 2.08718 A19 1.94834 0.00000 0.00174 0.00084 0.00288 1.95123 A20 1.92711 0.00015 0.00057 0.00002 0.00081 1.92792 A21 2.01419 -0.00009 -0.00644 -0.00093 -0.00847 2.00572 A22 1.91277 -0.00018 -0.00106 -0.00187 -0.00301 1.90977 A23 1.78518 -0.00013 -0.00070 -0.00101 -0.00135 1.78383 A24 1.86926 0.00023 0.00601 0.00285 0.00922 1.87849 A25 1.91871 -0.00015 -0.00376 -0.00050 -0.00395 1.91476 A26 1.94182 0.00012 -0.00321 0.00048 -0.00246 1.93936 A27 1.96346 0.00019 0.01269 0.00054 0.01218 1.97564 A28 1.85558 -0.00006 0.00082 -0.00156 -0.00091 1.85467 A29 1.87935 -0.00008 -0.00238 0.00016 -0.00211 1.87724 A30 1.90075 -0.00004 -0.00477 0.00075 -0.00352 1.89724 A31 2.07199 0.00004 -0.00956 -0.00021 -0.01025 2.06174 A32 1.68716 -0.00006 0.00390 0.00010 0.00317 1.69033 A33 1.87984 0.00015 0.00003 0.00006 0.00002 1.87986 A34 1.92450 0.00007 -0.00358 -0.00034 -0.00364 1.92087 D1 -0.00269 0.00003 -0.00020 0.00108 0.00095 -0.00174 D2 -3.11958 0.00004 0.00414 0.00091 0.00521 -3.11437 D3 -3.12793 0.00003 0.00319 0.00150 0.00474 -3.12319 D4 0.03836 0.00004 0.00753 0.00133 0.00900 0.04736 D5 -0.00058 -0.00002 0.00055 -0.00039 0.00009 -0.00048 D6 3.13768 -0.00001 0.00103 -0.00049 0.00049 3.13817 D7 3.12534 -0.00002 -0.00264 -0.00079 -0.00344 3.12191 D8 -0.01959 -0.00001 -0.00217 -0.00090 -0.00304 -0.02262 D9 1.60100 0.00002 0.04813 0.00256 0.05070 1.65171 D10 -2.63140 -0.00008 0.04476 0.00061 0.04563 -2.58577 D11 -0.49322 0.00010 0.04538 0.00234 0.04808 -0.44514 D12 -1.52440 0.00002 0.05148 0.00297 0.05442 -1.46998 D13 0.52638 -0.00007 0.04811 0.00102 0.04935 0.57573 D14 2.66456 0.00010 0.04873 0.00275 0.05180 2.71636 D15 0.00575 -0.00002 -0.00054 -0.00104 -0.00161 0.00413 D16 -3.13398 0.00000 -0.00020 -0.00094 -0.00113 -3.13511 D17 3.12441 -0.00003 -0.00456 -0.00090 -0.00558 3.11883 D18 -0.01532 -0.00001 -0.00421 -0.00080 -0.00510 -0.02042 D19 -2.14571 -0.00001 -0.06363 -0.00363 -0.06718 -2.21289 D20 2.00507 0.00012 -0.06387 -0.00183 -0.06589 1.93919 D21 -0.11741 -0.00023 -0.06763 -0.00496 -0.07256 -0.18997 D22 1.01994 0.00001 -0.05943 -0.00378 -0.06305 0.95689 D23 -1.11246 0.00013 -0.05967 -0.00198 -0.06176 -1.17422 D24 3.04824 -0.00022 -0.06343 -0.00511 -0.06843 2.97981 D25 -0.00546 0.00001 0.00094 0.00029 0.00121 -0.00426 D26 3.13986 0.00001 0.00037 0.00024 0.00063 3.14048 D27 3.13427 -0.00001 0.00059 0.00019 0.00072 3.13499 D28 -0.00360 -0.00001 0.00003 0.00014 0.00014 -0.00346 D29 0.00212 0.00000 -0.00058 0.00041 -0.00014 0.00198 D30 -3.13679 0.00000 -0.00070 0.00020 -0.00047 -3.13727 D31 3.13999 0.00000 -0.00001 0.00046 0.00044 3.14043 D32 0.00107 0.00000 -0.00014 0.00025 0.00011 0.00118 D33 0.00088 0.00001 -0.00017 -0.00036 -0.00051 0.00037 D34 -3.13738 -0.00001 -0.00064 -0.00026 -0.00091 -3.13828 D35 3.13980 0.00001 -0.00004 -0.00016 -0.00017 3.13962 D36 0.00154 -0.00001 -0.00051 -0.00005 -0.00057 0.00097 D37 0.73813 0.00021 0.06492 0.00545 0.07017 0.80829 D38 2.85703 0.00007 0.06308 0.00529 0.06822 2.92525 D39 -1.41521 -0.00010 0.06392 0.00385 0.06782 -1.34739 D40 0.87706 -0.00013 -0.04113 -0.00174 -0.04290 0.83416 D41 -1.10897 -0.00022 -0.03885 -0.00143 -0.04023 -1.14919 D42 -1.23980 0.00000 -0.04273 -0.00157 -0.04415 -1.28395 D43 3.05736 -0.00009 -0.04045 -0.00126 -0.04149 3.01588 D44 3.03821 0.00012 -0.03994 -0.00020 -0.04021 2.99801 D45 1.05219 0.00003 -0.03766 0.00011 -0.03754 1.01465 D46 -1.05000 -0.00002 -0.01318 -0.00221 -0.01477 -1.06477 D47 0.89936 0.00014 -0.01230 -0.00219 -0.01434 0.88502 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.175065 0.001800 NO RMS Displacement 0.036994 0.001200 NO Predicted change in Energy=-3.243761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.755969 -0.701185 0.136759 2 6 0 -4.497082 -1.018822 -0.399078 3 6 0 -3.377910 -0.243496 -0.045862 4 6 0 -3.502504 0.831483 0.832028 5 6 0 -4.756890 1.149367 1.366857 6 6 0 -5.872231 0.389223 1.021223 7 1 0 -2.401058 -0.484006 -0.464898 8 1 0 -2.629314 1.423604 1.098856 9 1 0 -4.860405 1.990748 2.050053 10 1 0 -6.845732 0.642879 1.437717 11 6 0 -4.260259 -2.137836 -1.377410 12 1 0 -3.457824 -2.824522 -1.032438 13 1 0 -3.993692 -1.730290 -2.377074 14 6 0 -6.983425 -1.488038 -0.171047 15 1 0 -7.145496 -2.252057 0.616994 16 1 0 -7.883325 -0.841883 -0.166525 17 8 0 -5.363020 -3.026495 -1.552991 18 16 0 -6.896362 -2.357888 -1.770760 19 8 0 -6.857018 -1.345214 -2.826519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404568 0.000000 3 C 2.428579 1.406570 0.000000 4 C 2.812575 2.434839 1.393483 0.000000 5 C 2.436359 2.808393 2.416077 1.400205 0.000000 6 C 1.408823 2.427114 2.785792 2.418055 1.393294 7 H 3.415346 2.164180 1.089805 2.150747 3.401937 8 H 3.900812 3.420206 2.156385 1.088239 2.161853 9 H 3.421875 3.897147 3.403306 2.161336 1.088758 10 H 2.164852 3.413389 3.874591 3.402881 2.150538 11 C 2.567844 1.505128 2.477919 3.777918 4.310840 12 H 3.340217 2.177556 2.764311 4.104218 4.820371 13 H 3.237906 2.161494 2.832719 4.135491 4.784549 14 C 1.490144 2.540485 3.816320 4.301529 3.778692 15 H 2.136964 3.093116 4.320694 4.777640 4.223437 16 H 2.153467 3.398828 4.546581 4.794670 4.011351 17 O 2.901160 2.472269 3.735931 4.902431 5.131348 18 S 2.771964 3.071018 4.452576 5.335247 5.169412 19 O 3.226158 3.401220 4.588032 5.419939 5.312050 6 7 8 9 10 6 C 0.000000 7 H 3.875580 0.000000 8 H 3.404773 2.477177 0.000000 9 H 2.155728 4.300904 2.490822 0.000000 10 H 1.088813 4.964367 4.301457 2.476536 0.000000 11 C 3.839000 2.650369 4.634191 5.399340 4.726731 12 H 4.513872 2.629994 4.824460 5.886918 5.440814 13 H 4.423761 2.783185 4.887807 5.847800 5.321531 14 C 2.486035 4.700267 5.389675 4.641384 2.673554 15 H 2.959893 5.177469 5.842822 5.027593 3.023921 16 H 2.640240 5.502032 5.859885 4.698411 2.419651 17 O 4.307319 4.052334 5.857373 6.197360 4.960552 18 S 4.048534 5.042267 6.382952 6.136315 4.393346 19 O 4.333958 5.116103 6.399094 6.236670 4.704928 11 12 13 14 15 11 C 0.000000 12 H 1.111056 0.000000 13 H 1.111971 1.814537 0.000000 14 C 3.048473 3.867564 3.723405 0.000000 15 H 3.509314 4.080106 4.378419 1.109505 0.000000 16 H 4.033900 4.926025 4.561255 1.107861 1.773946 17 O 1.427104 1.985331 2.057746 2.627229 2.913041 18 S 2.674357 3.547733 3.031005 1.822992 2.403048 19 O 3.077552 4.118447 2.923854 2.662313 3.572586 16 17 18 19 16 H 0.000000 17 O 3.612030 0.000000 18 S 2.417838 1.686889 0.000000 19 O 2.895206 2.584688 1.463450 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 -0.554373 -0.648993 0.263605 2 6 0 -0.657696 0.743551 0.112091 3 6 0 -1.910805 1.319476 -0.164434 4 6 0 -3.050119 0.526208 -0.284784 5 6 0 -2.948578 -0.862160 -0.134124 6 6 0 -1.711435 -1.442742 0.137298 7 1 0 -1.992760 2.399091 -0.288489 8 1 0 -4.014530 0.983110 -0.497897 9 1 0 -3.834978 -1.486874 -0.231190 10 1 0 -1.637841 -2.523161 0.250401 11 6 0 0.513937 1.684979 0.192101 12 1 0 0.338147 2.501021 0.925325 13 1 0 0.728019 2.124897 -0.806458 14 6 0 0.732352 -1.330849 0.579741 15 1 0 0.816903 -1.480792 1.675811 16 1 0 0.771592 -2.340118 0.124556 17 8 0 1.722975 1.100590 0.675155 18 16 0 2.196164 -0.388395 0.039062 19 8 0 2.177915 -0.338049 -1.423407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1335028 0.7411609 0.6197191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2838781032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003767 0.002566 -0.000687 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780011226684E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104671 0.000029313 0.000167848 2 6 0.000378296 0.000084950 0.000069100 3 6 -0.000065923 0.000016894 0.000060485 4 6 -0.000104141 -0.000005696 0.000012141 5 6 0.000057082 -0.000064783 -0.000066335 6 6 0.000017222 -0.000030847 -0.000030017 7 1 0.000003636 -0.000005810 0.000004902 8 1 0.000003463 0.000006543 0.000006466 9 1 0.000002064 0.000008579 0.000004496 10 1 0.000005313 0.000004092 -0.000002870 11 6 -0.000175266 0.000091414 -0.000191882 12 1 0.000031363 0.000021781 0.000036942 13 1 0.000063085 -0.000027746 0.000002630 14 6 -0.000140469 0.000298908 -0.000013889 15 1 -0.000030527 0.000016318 -0.000068772 16 1 0.000034815 -0.000061915 0.000098113 17 8 0.000057250 -0.000224230 -0.000116873 18 16 -0.000054947 -0.000231788 0.000128476 19 8 0.000022354 0.000074025 -0.000100962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378296 RMS 0.000102487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198244 RMS 0.000055067 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 33 DE= -3.73D-05 DEPred=-3.24D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.3875D+00 7.7758D-01 Trust test= 1.15D+00 RLast= 2.59D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00043 0.00387 0.00869 0.01143 0.01230 Eigenvalues --- 0.01499 0.01802 0.02277 0.02726 0.02807 Eigenvalues --- 0.02987 0.03791 0.04084 0.04753 0.05144 Eigenvalues --- 0.05958 0.06348 0.07104 0.08195 0.08457 Eigenvalues --- 0.09282 0.10868 0.11013 0.11041 0.11230 Eigenvalues --- 0.11314 0.13505 0.15210 0.15701 0.16203 Eigenvalues --- 0.16632 0.19555 0.21810 0.24816 0.25196 Eigenvalues --- 0.25413 0.25722 0.25883 0.26878 0.27364 Eigenvalues --- 0.27512 0.29475 0.34016 0.36905 0.39829 Eigenvalues --- 0.46487 0.51447 0.53032 0.54155 0.54822 Eigenvalues --- 0.70115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.32166684D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24345 -0.10740 -0.09440 -0.02585 -0.01580 Iteration 1 RMS(Cart)= 0.01909210 RMS(Int)= 0.00027833 Iteration 2 RMS(Cart)= 0.00026903 RMS(Int)= 0.00018246 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65425 0.00020 -0.00034 0.00026 -0.00023 2.65402 R2 2.66229 -0.00008 0.00040 -0.00018 0.00018 2.66247 R3 2.81596 0.00004 0.00034 0.00003 0.00038 2.81635 R4 2.65803 -0.00005 0.00003 -0.00020 -0.00022 2.65781 R5 2.84428 0.00017 0.00029 -0.00019 0.00001 2.84429 R6 2.63330 -0.00003 -0.00015 0.00011 0.00000 2.63330 R7 2.05943 0.00000 0.00003 0.00002 0.00005 2.05948 R8 2.64600 -0.00010 0.00004 -0.00027 -0.00014 2.64586 R9 2.05647 0.00001 0.00000 0.00003 0.00004 2.05651 R10 2.63294 -0.00005 -0.00014 0.00007 -0.00003 2.63292 R11 2.05745 0.00001 0.00002 0.00004 0.00006 2.05751 R12 2.05756 0.00000 0.00006 -0.00001 0.00005 2.05761 R13 2.09959 0.00002 0.00024 -0.00011 0.00013 2.09972 R14 2.10132 0.00000 -0.00024 0.00013 -0.00011 2.10121 R15 2.69684 0.00015 -0.00061 0.00021 -0.00043 2.69641 R16 2.09666 -0.00006 0.00040 -0.00021 0.00019 2.09685 R17 2.09355 -0.00006 0.00037 -0.00004 0.00032 2.09388 R18 3.44496 0.00015 0.00076 -0.00074 0.00007 3.44503 R19 3.18776 0.00009 0.00115 -0.00001 0.00122 3.18898 R20 2.76552 0.00012 -0.00041 0.00105 0.00063 2.76615 A1 2.08117 -0.00001 -0.00073 0.00019 -0.00047 2.08070 A2 2.14131 0.00004 0.00265 0.00051 0.00264 2.14395 A3 2.06054 -0.00003 -0.00194 -0.00070 -0.00219 2.05835 A4 2.08598 -0.00005 0.00045 -0.00022 0.00035 2.08633 A5 2.16172 -0.00007 -0.00038 -0.00053 -0.00154 2.16018 A6 2.03515 0.00012 -0.00010 0.00074 0.00115 2.03630 A7 2.10864 0.00000 0.00010 0.00006 0.00003 2.10868 A8 2.08863 0.00000 -0.00016 0.00002 -0.00007 2.08856 A9 2.08591 0.00000 0.00006 -0.00008 0.00004 2.08595 A10 2.08964 0.00003 -0.00025 0.00007 -0.00016 2.08948 A11 2.09725 -0.00001 0.00017 -0.00008 0.00007 2.09732 A12 2.09629 -0.00002 0.00009 0.00001 0.00009 2.09638 A13 2.09270 0.00003 -0.00004 0.00001 0.00000 2.09269 A14 2.09474 -0.00002 0.00001 0.00003 0.00003 2.09477 A15 2.09574 -0.00001 0.00003 -0.00004 -0.00002 2.09572 A16 2.10824 0.00000 0.00046 -0.00011 0.00025 2.10849 A17 2.08776 0.00001 -0.00017 0.00014 0.00002 2.08778 A18 2.08718 0.00000 -0.00029 -0.00003 -0.00026 2.08691 A19 1.95123 -0.00008 0.00117 -0.00123 0.00015 1.95137 A20 1.92792 0.00002 0.00011 -0.00001 0.00024 1.92817 A21 2.00572 0.00007 -0.00233 0.00004 -0.00304 2.00269 A22 1.90977 -0.00001 -0.00098 0.00059 -0.00043 1.90933 A23 1.78383 -0.00003 -0.00059 -0.00002 -0.00036 1.78347 A24 1.87849 0.00003 0.00261 0.00072 0.00356 1.88205 A25 1.91476 0.00002 -0.00127 0.00019 -0.00094 1.91382 A26 1.93936 0.00000 -0.00126 -0.00075 -0.00187 1.93749 A27 1.97564 0.00001 0.00536 0.00114 0.00596 1.98161 A28 1.85467 -0.00004 -0.00039 -0.00054 -0.00100 1.85367 A29 1.87724 -0.00008 -0.00146 -0.00043 -0.00182 1.87542 A30 1.89724 0.00009 -0.00130 0.00030 -0.00077 1.89647 A31 2.06174 -0.00008 -0.00285 -0.00265 -0.00605 2.05569 A32 1.69033 0.00008 0.00218 0.00153 0.00314 1.69348 A33 1.87986 -0.00002 -0.00036 -0.00079 -0.00122 1.87864 A34 1.92087 -0.00006 -0.00006 -0.00275 -0.00267 1.91820 D1 -0.00174 0.00001 -0.00052 0.00045 -0.00004 -0.00177 D2 -3.11437 0.00002 0.00108 0.00060 0.00174 -3.11263 D3 -3.12319 -0.00001 0.00045 0.00063 0.00111 -3.12209 D4 0.04736 0.00000 0.00205 0.00079 0.00289 0.05025 D5 -0.00048 -0.00001 0.00051 -0.00006 0.00042 -0.00006 D6 3.13817 -0.00001 0.00054 -0.00020 0.00033 3.13850 D7 3.12191 0.00001 -0.00037 -0.00022 -0.00061 3.12130 D8 -0.02262 0.00001 -0.00034 -0.00036 -0.00071 -0.02333 D9 1.65171 0.00001 0.02156 0.00662 0.02816 1.67987 D10 -2.58577 -0.00003 0.01951 0.00562 0.02523 -2.56054 D11 -0.44514 0.00010 0.02076 0.00628 0.02719 -0.41796 D12 -1.46998 -0.00001 0.02250 0.00679 0.02928 -1.44070 D13 0.57573 -0.00004 0.02045 0.00579 0.02635 0.60208 D14 2.71636 0.00008 0.02171 0.00645 0.02830 2.74466 D15 0.00413 0.00000 0.00008 -0.00046 -0.00038 0.00375 D16 -3.13511 0.00000 0.00005 -0.00061 -0.00056 -3.13567 D17 3.11883 -0.00002 -0.00140 -0.00062 -0.00208 3.11675 D18 -0.02042 -0.00002 -0.00144 -0.00077 -0.00226 -0.02267 D19 -2.21289 -0.00004 -0.02522 -0.00779 -0.03294 -2.24583 D20 1.93919 0.00002 -0.02486 -0.00769 -0.03265 1.90653 D21 -0.18997 -0.00009 -0.02671 -0.00866 -0.03533 -0.22529 D22 0.95689 -0.00003 -0.02367 -0.00762 -0.03119 0.92570 D23 -1.17422 0.00003 -0.02331 -0.00752 -0.03091 -1.20513 D24 2.97981 -0.00008 -0.02516 -0.00850 -0.03358 2.94623 D25 -0.00426 0.00000 0.00036 0.00007 0.00042 -0.00384 D26 3.14048 0.00000 0.00009 0.00004 0.00014 3.14062 D27 3.13499 0.00000 0.00040 0.00022 0.00060 3.13559 D28 -0.00346 0.00000 0.00013 0.00020 0.00032 -0.00314 D29 0.00198 0.00000 -0.00037 0.00033 -0.00003 0.00195 D30 -3.13727 0.00000 -0.00039 0.00022 -0.00016 -3.13742 D31 3.14043 0.00000 -0.00010 0.00035 0.00025 3.14068 D32 0.00118 0.00000 -0.00012 0.00025 0.00012 0.00130 D33 0.00037 0.00000 -0.00007 -0.00033 -0.00039 -0.00002 D34 -3.13828 0.00000 -0.00010 -0.00019 -0.00030 -3.13858 D35 3.13962 0.00000 -0.00005 -0.00023 -0.00027 3.13936 D36 0.00097 0.00000 -0.00008 -0.00009 -0.00017 0.00079 D37 0.80829 0.00003 0.02515 0.00756 0.03256 0.84085 D38 2.92525 -0.00005 0.02493 0.00606 0.03087 2.95612 D39 -1.34739 -0.00007 0.02459 0.00699 0.03161 -1.31578 D40 0.83416 -0.00006 -0.01920 -0.00500 -0.02428 0.80988 D41 -1.14919 -0.00003 -0.01991 -0.00242 -0.02232 -1.17151 D42 -1.28395 -0.00003 -0.01997 -0.00566 -0.02560 -1.30955 D43 3.01588 0.00000 -0.02068 -0.00308 -0.02364 2.99224 D44 2.99801 0.00001 -0.01808 -0.00496 -0.02311 2.97490 D45 1.01465 0.00004 -0.01878 -0.00238 -0.02114 0.99351 D46 -1.06477 0.00006 -0.00306 -0.00094 -0.00364 -1.06841 D47 0.88502 0.00005 -0.00253 -0.00190 -0.00433 0.88069 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.091032 0.001800 NO RMS Displacement 0.019075 0.001200 NO Predicted change in Energy=-5.718063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754966 -0.697456 0.133913 2 6 0 -4.495706 -1.015047 -0.400750 3 6 0 -3.375520 -0.244057 -0.041765 4 6 0 -3.499344 0.827315 0.840634 5 6 0 -4.754008 1.145370 1.374511 6 6 0 -5.870240 0.389074 1.023413 7 1 0 -2.398347 -0.485220 -0.459740 8 1 0 -2.625334 1.416257 1.111856 9 1 0 -4.857090 1.983854 2.061375 10 1 0 -6.843856 0.642920 1.439593 11 6 0 -4.261701 -2.128932 -1.385602 12 1 0 -3.439593 -2.801789 -1.060023 13 1 0 -4.025005 -1.716220 -2.390588 14 6 0 -6.985381 -1.478868 -0.176911 15 1 0 -7.165805 -2.225195 0.624127 16 1 0 -7.878337 -0.823109 -0.195467 17 8 0 -5.353340 -3.036091 -1.531771 18 16 0 -6.893378 -2.383847 -1.756781 19 8 0 -6.862566 -1.393386 -2.834139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404444 0.000000 3 C 2.428620 1.406454 0.000000 4 C 2.812866 2.434762 1.393484 0.000000 5 C 2.436598 2.808144 2.415900 1.400131 0.000000 6 C 1.408917 2.426755 2.785514 2.417977 1.393280 7 H 3.415313 2.164050 1.089830 2.150794 3.401829 8 H 3.901122 3.420162 2.156447 1.088259 2.161856 9 H 3.422092 3.896930 3.403209 2.161311 1.088790 10 H 2.164969 3.413140 3.874340 3.402722 2.150385 11 C 2.566688 1.505135 2.478702 3.778453 4.310642 12 H 3.348828 2.177720 2.753715 4.097129 4.820239 13 H 3.225484 2.161633 2.847115 4.145682 4.784988 14 C 1.490348 2.542384 3.817606 4.301898 3.777904 15 H 2.136530 3.105521 4.328346 4.775733 4.211952 16 H 2.152437 3.394286 4.542498 4.793014 4.012626 17 O 2.899141 2.469689 3.731936 4.898113 5.127405 18 S 2.777520 3.075917 4.460416 5.345802 5.180469 19 O 3.243521 3.415633 4.612786 5.454056 5.348273 6 7 8 9 10 6 C 0.000000 7 H 3.875329 0.000000 8 H 3.404753 2.477308 0.000000 9 H 2.155728 4.300902 2.490880 0.000000 10 H 1.088840 4.964143 4.301324 2.476279 0.000000 11 C 3.838112 2.651621 4.635014 5.399180 4.725718 12 H 4.519995 2.609794 4.813730 5.886833 5.450056 13 H 4.415037 2.808835 4.902918 5.848323 5.308648 14 C 2.484657 4.701937 5.390053 4.640042 2.671160 15 H 2.944880 5.189502 5.840713 5.011181 2.999120 16 H 2.643389 5.496754 5.858147 4.701096 2.427511 17 O 4.304405 4.048232 5.852707 6.193287 4.958403 18 S 4.057755 5.049001 6.394222 6.148300 4.402338 19 O 4.363780 5.137294 6.435767 6.276443 4.734097 11 12 13 14 15 11 C 0.000000 12 H 1.111125 0.000000 13 H 1.111914 1.814268 0.000000 14 C 3.049910 3.886208 3.704123 0.000000 15 H 3.533001 4.129585 4.383171 1.109603 0.000000 16 H 4.025128 4.936100 4.523757 1.108032 1.773495 17 O 1.426878 1.984910 2.060122 2.631377 2.930951 18 S 2.669922 3.548067 3.012475 1.823031 2.401689 19 O 3.066560 4.104610 2.890106 2.661438 3.569799 16 17 18 19 16 H 0.000000 17 O 3.613670 0.000000 18 S 2.417385 1.687534 0.000000 19 O 2.884371 2.583100 1.463785 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 -0.557702 -0.651510 0.249629 2 6 0 -0.660986 0.741541 0.104005 3 6 0 -1.915402 1.319920 -0.160628 4 6 0 -3.056528 0.528448 -0.275517 5 6 0 -2.955340 -0.860495 -0.130719 6 6 0 -1.716843 -1.443330 0.129389 7 1 0 -1.997017 2.400167 -0.279522 8 1 0 -4.022025 0.987235 -0.479572 9 1 0 -3.843121 -1.483968 -0.223388 10 1 0 -1.643876 -2.524258 0.238209 11 6 0 0.513775 1.679686 0.176471 12 1 0 0.333541 2.512465 0.889629 13 1 0 0.740852 2.097026 -0.828823 14 6 0 0.728935 -1.339033 0.554608 15 1 0 0.805896 -1.519553 1.646720 16 1 0 0.770649 -2.335895 0.072672 17 8 0 1.711761 1.098206 0.689003 18 16 0 2.200139 -0.386559 0.052819 19 8 0 2.209916 -0.323162 -1.409559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1447318 0.7382604 0.6170004 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1902639233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001889 0.001241 -0.000258 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780068542099E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198785 0.000030809 0.000174159 2 6 0.000243629 0.000086116 -0.000070867 3 6 -0.000000146 0.000018879 0.000049175 4 6 -0.000050563 -0.000007162 0.000003162 5 6 0.000019347 -0.000033356 -0.000039374 6 6 0.000003875 0.000012618 0.000008375 7 1 -0.000003466 0.000002765 0.000004931 8 1 -0.000004533 -0.000000638 0.000001815 9 1 0.000002409 -0.000001976 -0.000001883 10 1 0.000010307 -0.000003168 -0.000004360 11 6 0.000228715 -0.000030344 0.000018677 12 1 0.000030654 0.000010551 -0.000018741 13 1 0.000016946 -0.000032660 -0.000034037 14 6 -0.000119079 0.000100383 -0.000002793 15 1 0.000001740 0.000014161 -0.000022721 16 1 0.000016352 -0.000016220 0.000008530 17 8 -0.000122429 -0.000034805 -0.000180799 18 16 -0.000132102 -0.000144118 0.000164350 19 8 0.000057129 0.000028165 -0.000057600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243629 RMS 0.000079036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304455 RMS 0.000051727 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 DE= -5.73D-06 DEPred=-5.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.3875D+00 3.9651D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00041 0.00379 0.00867 0.01143 0.01230 Eigenvalues --- 0.01508 0.01795 0.02277 0.02727 0.02807 Eigenvalues --- 0.02987 0.03764 0.04083 0.04737 0.05156 Eigenvalues --- 0.05928 0.06342 0.07218 0.08198 0.08819 Eigenvalues --- 0.09304 0.10868 0.11018 0.11044 0.11211 Eigenvalues --- 0.11527 0.13575 0.15206 0.15697 0.16208 Eigenvalues --- 0.16611 0.19522 0.21975 0.24760 0.25186 Eigenvalues --- 0.25397 0.25718 0.25885 0.26890 0.27359 Eigenvalues --- 0.27512 0.29450 0.33941 0.36914 0.39730 Eigenvalues --- 0.46580 0.51362 0.53012 0.54165 0.54811 Eigenvalues --- 0.70264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.95938005D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82618 0.26181 -0.00459 -0.16158 0.07818 Iteration 1 RMS(Cart)= 0.00245178 RMS(Int)= 0.00002219 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65402 0.00030 -0.00003 0.00059 0.00057 2.65458 R2 2.66247 -0.00003 0.00006 -0.00015 -0.00009 2.66238 R3 2.81635 0.00005 -0.00011 0.00012 -0.00001 2.81634 R4 2.65781 0.00000 -0.00003 -0.00015 -0.00017 2.65764 R5 2.84429 0.00018 0.00017 0.00033 0.00053 2.84483 R6 2.63330 -0.00002 -0.00004 0.00010 0.00005 2.63336 R7 2.05948 -0.00001 0.00001 0.00000 0.00001 2.05949 R8 2.64586 -0.00004 -0.00003 -0.00018 -0.00021 2.64565 R9 2.05651 0.00000 0.00001 0.00001 0.00002 2.05653 R10 2.63292 -0.00003 -0.00004 0.00006 0.00001 2.63293 R11 2.05751 0.00000 0.00001 0.00001 0.00003 2.05754 R12 2.05761 -0.00001 0.00002 -0.00003 0.00000 2.05760 R13 2.09972 0.00001 0.00016 -0.00006 0.00011 2.09983 R14 2.10121 0.00002 -0.00019 0.00008 -0.00011 2.10111 R15 2.69641 0.00023 -0.00004 0.00050 0.00048 2.69689 R16 2.09685 -0.00003 0.00011 -0.00012 -0.00001 2.09684 R17 2.09388 -0.00002 -0.00001 -0.00002 -0.00002 2.09385 R18 3.44503 0.00004 0.00063 -0.00050 0.00010 3.44513 R19 3.18898 0.00006 0.00044 -0.00072 -0.00027 3.18871 R20 2.76615 0.00006 -0.00053 0.00040 -0.00013 2.76603 A1 2.08070 -0.00002 -0.00021 0.00003 -0.00018 2.08053 A2 2.14395 0.00005 0.00039 0.00025 0.00064 2.14458 A3 2.05835 -0.00002 -0.00018 -0.00027 -0.00046 2.05789 A4 2.08633 -0.00005 0.00012 -0.00016 -0.00006 2.08627 A5 2.16018 -0.00002 -0.00014 0.00025 0.00016 2.16034 A6 2.03630 0.00007 0.00002 -0.00006 -0.00008 2.03621 A7 2.10868 0.00000 0.00003 0.00004 0.00009 2.10877 A8 2.08856 0.00000 -0.00006 0.00005 -0.00001 2.08854 A9 2.08595 0.00000 0.00002 -0.00009 -0.00008 2.08587 A10 2.08948 0.00004 -0.00007 0.00007 0.00000 2.08948 A11 2.09732 -0.00002 0.00005 -0.00008 -0.00003 2.09730 A12 2.09638 -0.00002 0.00002 0.00000 0.00003 2.09641 A13 2.09269 0.00004 0.00000 0.00003 0.00003 2.09272 A14 2.09477 -0.00002 0.00000 0.00002 0.00002 2.09479 A15 2.09572 -0.00002 0.00000 -0.00005 -0.00005 2.09567 A16 2.10849 0.00000 0.00013 -0.00002 0.00012 2.10861 A17 2.08778 0.00000 -0.00005 0.00006 0.00001 2.08779 A18 2.08691 0.00000 -0.00009 -0.00004 -0.00013 2.08678 A19 1.95137 0.00004 0.00011 -0.00008 0.00000 1.95137 A20 1.92817 0.00004 0.00014 0.00059 0.00071 1.92888 A21 2.00269 -0.00009 0.00064 -0.00075 -0.00001 2.00268 A22 1.90933 -0.00004 -0.00059 0.00000 -0.00058 1.90875 A23 1.78347 0.00005 -0.00017 0.00036 0.00015 1.78362 A24 1.88205 0.00000 -0.00021 -0.00014 -0.00037 1.88168 A25 1.91382 -0.00001 -0.00012 -0.00022 -0.00032 1.91350 A26 1.93749 0.00002 0.00010 -0.00010 0.00001 1.93749 A27 1.98161 0.00000 0.00047 0.00075 0.00116 1.98277 A28 1.85367 0.00000 -0.00020 0.00002 -0.00018 1.85349 A29 1.87542 -0.00002 -0.00012 -0.00026 -0.00037 1.87505 A30 1.89647 0.00002 -0.00017 -0.00024 -0.00040 1.89607 A31 2.05569 0.00009 0.00118 0.00058 0.00188 2.05757 A32 1.69348 0.00007 0.00069 0.00106 0.00174 1.69521 A33 1.87864 0.00000 -0.00014 0.00000 -0.00013 1.87851 A34 1.91820 -0.00009 0.00077 -0.00150 -0.00072 1.91747 D1 -0.00177 0.00002 -0.00012 0.00078 0.00065 -0.00112 D2 -3.11263 0.00001 0.00028 -0.00053 -0.00026 -3.11288 D3 -3.12209 0.00001 -0.00003 0.00048 0.00044 -3.12165 D4 0.05025 0.00001 0.00036 -0.00082 -0.00047 0.04978 D5 -0.00006 -0.00001 -0.00002 -0.00029 -0.00031 -0.00037 D6 3.13850 -0.00001 -0.00001 -0.00021 -0.00022 3.13828 D7 3.12130 0.00000 -0.00010 -0.00001 -0.00009 3.12120 D8 -0.02333 0.00000 -0.00009 0.00008 0.00000 -0.02334 D9 1.67987 0.00001 0.00021 0.00377 0.00398 1.68385 D10 -2.56054 0.00000 -0.00004 0.00360 0.00357 -2.55697 D11 -0.41796 0.00005 0.00015 0.00376 0.00391 -0.41405 D12 -1.44070 0.00000 0.00030 0.00348 0.00377 -1.43693 D13 0.60208 0.00000 0.00005 0.00331 0.00336 0.60544 D14 2.74466 0.00004 0.00024 0.00347 0.00370 2.74835 D15 0.00375 -0.00001 0.00016 -0.00080 -0.00064 0.00311 D16 -3.13567 -0.00001 0.00016 -0.00060 -0.00044 -3.13611 D17 3.11675 -0.00001 -0.00021 0.00042 0.00021 3.11696 D18 -0.02267 0.00000 -0.00021 0.00062 0.00041 -0.02226 D19 -2.24583 -0.00001 0.00089 -0.00159 -0.00072 -2.24654 D20 1.90653 -0.00002 0.00147 -0.00195 -0.00047 1.90606 D21 -0.22529 0.00002 0.00117 -0.00168 -0.00053 -0.22583 D22 0.92570 -0.00001 0.00128 -0.00286 -0.00160 0.92410 D23 -1.20513 -0.00002 0.00186 -0.00322 -0.00136 -1.20649 D24 2.94623 0.00002 0.00156 -0.00295 -0.00142 2.94481 D25 -0.00384 0.00000 -0.00005 0.00032 0.00027 -0.00357 D26 3.14062 0.00000 -0.00005 0.00025 0.00020 3.14082 D27 3.13559 0.00000 -0.00005 0.00012 0.00006 3.13565 D28 -0.00314 0.00000 -0.00005 0.00005 0.00000 -0.00314 D29 0.00195 0.00001 -0.00009 0.00018 0.00009 0.00204 D30 -3.13742 0.00000 -0.00004 0.00005 0.00002 -3.13741 D31 3.14068 0.00000 -0.00009 0.00025 0.00016 3.14084 D32 0.00130 0.00000 -0.00004 0.00012 0.00009 0.00139 D33 -0.00002 0.00000 0.00012 -0.00019 -0.00006 -0.00008 D34 -3.13858 0.00000 0.00012 -0.00027 -0.00015 -3.13873 D35 3.13936 0.00000 0.00007 -0.00007 0.00001 3.13936 D36 0.00079 0.00000 0.00006 -0.00015 -0.00008 0.00071 D37 0.84085 -0.00006 -0.00308 0.00112 -0.00194 0.83892 D38 2.95612 -0.00002 -0.00272 0.00086 -0.00184 2.95428 D39 -1.31578 -0.00004 -0.00353 0.00097 -0.00257 -1.31835 D40 0.80988 -0.00007 -0.00185 -0.00364 -0.00548 0.80440 D41 -1.17151 0.00000 -0.00293 -0.00243 -0.00535 -1.17687 D42 -1.30955 -0.00004 -0.00191 -0.00365 -0.00555 -1.31511 D43 2.99224 0.00003 -0.00299 -0.00245 -0.00543 2.98681 D44 2.97490 -0.00004 -0.00152 -0.00343 -0.00495 2.96995 D45 0.99351 0.00004 -0.00260 -0.00222 -0.00483 0.98868 D46 -1.06841 0.00003 0.00339 0.00111 0.00449 -1.06392 D47 0.88069 0.00003 0.00375 0.00116 0.00491 0.88559 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.013113 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-1.404114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754784 -0.696959 0.133565 2 6 0 -4.495207 -1.014226 -0.401328 3 6 0 -3.375070 -0.243875 -0.041178 4 6 0 -3.498970 0.826975 0.841887 5 6 0 -4.753643 1.144923 1.375509 6 6 0 -5.869926 0.389041 1.023656 7 1 0 -2.397757 -0.484947 -0.458894 8 1 0 -2.624892 1.415510 1.113814 9 1 0 -4.856802 1.983003 2.062877 10 1 0 -6.843529 0.642863 1.439874 11 6 0 -4.260743 -2.127869 -1.386775 12 1 0 -3.437952 -2.800235 -1.061718 13 1 0 -4.024480 -1.715455 -2.391922 14 6 0 -6.985685 -1.477517 -0.177443 15 1 0 -7.168280 -2.221382 0.625385 16 1 0 -7.877774 -0.820689 -0.198920 17 8 0 -5.352054 -3.035827 -1.532929 18 16 0 -6.894051 -2.387435 -1.754556 19 8 0 -6.867917 -1.400325 -2.835019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404744 0.000000 3 C 2.428757 1.406363 0.000000 4 C 2.812969 2.434768 1.393511 0.000000 5 C 2.436645 2.808178 2.415828 1.400017 0.000000 6 C 1.408870 2.426848 2.785455 2.417904 1.393287 7 H 3.415493 2.163965 1.089836 2.150777 3.401722 8 H 3.901236 3.420139 2.156463 1.088270 2.161778 9 H 3.422106 3.896978 3.403169 2.161232 1.088804 10 H 2.164932 3.413296 3.874278 3.402582 2.150310 11 C 2.567313 1.505417 2.478807 3.778669 4.310955 12 H 3.349654 2.178010 2.753258 4.096838 4.820310 13 H 3.226356 2.162353 2.848382 4.147002 4.786123 14 C 1.490341 2.543078 3.817982 4.301965 3.777680 15 H 2.136287 3.107521 4.329351 4.775269 4.210127 16 H 2.152427 3.394140 4.542240 4.792911 4.012811 17 O 2.899948 2.470138 3.732129 4.898461 5.127941 18 S 2.778604 3.077561 4.462482 5.347945 5.182297 19 O 3.247504 3.420772 4.619839 5.461713 5.355090 6 7 8 9 10 6 C 0.000000 7 H 3.875277 0.000000 8 H 3.404706 2.477244 0.000000 9 H 2.155717 4.300815 2.490822 0.000000 10 H 1.088837 4.964088 4.301186 2.476124 0.000000 11 C 3.838552 2.651580 4.635137 5.399505 4.726276 12 H 4.520482 2.608823 4.813160 5.886900 5.450765 13 H 4.415965 2.810156 4.904281 5.849494 5.309554 14 C 2.484269 4.702499 5.390128 4.639652 2.670568 15 H 2.942558 5.191219 5.840199 5.008609 2.995456 16 H 2.643783 5.496444 5.858040 4.701348 2.428434 17 O 4.305118 4.048261 5.852954 6.193848 4.959317 18 S 4.059077 5.051224 6.396535 6.150114 4.403367 19 O 4.368888 5.144533 6.444026 6.283380 4.738135 11 12 13 14 15 11 C 0.000000 12 H 1.111181 0.000000 13 H 1.111857 1.813893 0.000000 14 C 3.051353 3.888179 3.705303 0.000000 15 H 3.537132 4.134820 4.386751 1.109599 0.000000 16 H 4.025249 4.937109 4.523023 1.108019 1.773360 17 O 1.427133 1.985279 2.060026 2.633330 2.936038 18 S 2.671507 3.548951 3.015332 1.823083 2.401436 19 O 3.069868 4.107190 2.894957 2.661304 3.569139 16 17 18 19 16 H 0.000000 17 O 3.614648 0.000000 18 S 2.417107 1.687390 0.000000 19 O 2.881806 2.582276 1.463717 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 -0.558280 -0.651644 0.248062 2 6 0 -0.662189 0.741670 0.102514 3 6 0 -1.917075 1.319557 -0.160474 4 6 0 -3.058035 0.527688 -0.274616 5 6 0 -2.956220 -0.861153 -0.130386 6 6 0 -1.717308 -1.443653 0.128528 7 1 0 -1.999284 2.399818 -0.278886 8 1 0 -4.023887 0.986228 -0.477595 9 1 0 -3.843854 -1.484946 -0.222487 10 1 0 -1.644043 -2.524590 0.237035 11 6 0 0.512304 1.680638 0.174524 12 1 0 0.331609 2.513747 0.887268 13 1 0 0.739621 2.098147 -0.830582 14 6 0 0.728405 -1.339566 0.551904 15 1 0 0.804027 -1.523788 1.643487 16 1 0 0.770975 -2.334847 0.066814 17 8 0 1.710853 1.099880 0.687270 18 16 0 2.200904 -0.386107 0.055623 19 8 0 2.216742 -0.324040 -1.406692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1456422 0.7376210 0.6162682 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1398343278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000230 -0.000145 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780078741764E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003361 0.000003075 0.000004040 2 6 0.000032373 -0.000089544 -0.000102586 3 6 0.000004180 0.000018442 -0.000001585 4 6 0.000000247 -0.000001137 0.000002361 5 6 0.000004835 0.000003678 -0.000004474 6 6 -0.000012955 -0.000006030 0.000009277 7 1 0.000000273 0.000002490 0.000004444 8 1 -0.000002993 -0.000003076 -0.000000255 9 1 0.000000527 -0.000001919 -0.000002389 10 1 0.000001002 -0.000003289 -0.000003094 11 6 -0.000020122 0.000020905 0.000080899 12 1 -0.000036460 0.000016232 -0.000001011 13 1 -0.000018284 0.000026382 -0.000006579 14 6 -0.000029552 -0.000012793 -0.000018914 15 1 -0.000005924 0.000002599 -0.000006626 16 1 0.000013568 0.000019329 0.000002909 17 8 -0.000023933 0.000017415 -0.000014450 18 16 0.000083909 -0.000107766 0.000135405 19 8 0.000012670 0.000095008 -0.000077372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135405 RMS 0.000038790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121411 RMS 0.000021843 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 DE= -1.02D-06 DEPred=-1.40D-06 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 2.3875D+00 5.4419D-02 Trust test= 7.26D-01 RLast= 1.81D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00034 0.00457 0.00913 0.01144 0.01230 Eigenvalues --- 0.01517 0.01794 0.02286 0.02726 0.02807 Eigenvalues --- 0.02987 0.03818 0.04105 0.04771 0.05015 Eigenvalues --- 0.06056 0.06360 0.07249 0.08157 0.08905 Eigenvalues --- 0.09289 0.10869 0.11019 0.11067 0.11169 Eigenvalues --- 0.12362 0.13659 0.15201 0.15694 0.16245 Eigenvalues --- 0.16645 0.19604 0.21867 0.24785 0.25165 Eigenvalues --- 0.25380 0.25764 0.25891 0.27020 0.27487 Eigenvalues --- 0.27617 0.29591 0.33949 0.36857 0.41278 Eigenvalues --- 0.48946 0.50964 0.52950 0.54211 0.54764 Eigenvalues --- 0.70277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.02576316D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00130 0.32591 -0.38664 0.05137 0.00806 Iteration 1 RMS(Cart)= 0.00464842 RMS(Int)= 0.00001512 Iteration 2 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65458 0.00001 -0.00002 0.00006 0.00005 2.65463 R2 2.66238 -0.00001 0.00001 0.00002 0.00003 2.66241 R3 2.81634 -0.00002 0.00004 0.00013 0.00016 2.81650 R4 2.65764 0.00001 -0.00006 0.00006 0.00000 2.65764 R5 2.84483 -0.00010 -0.00012 -0.00011 -0.00022 2.84460 R6 2.63336 0.00000 0.00001 -0.00002 -0.00001 2.63334 R7 2.05949 0.00000 0.00001 0.00000 0.00000 2.05950 R8 2.64565 0.00000 -0.00005 0.00002 -0.00003 2.64561 R9 2.05653 0.00000 0.00001 -0.00001 -0.00001 2.05653 R10 2.63293 0.00000 0.00000 -0.00001 -0.00001 2.63292 R11 2.05754 0.00000 0.00001 -0.00001 0.00000 2.05754 R12 2.05760 0.00000 0.00001 -0.00002 -0.00001 2.05759 R13 2.09983 -0.00004 -0.00002 -0.00014 -0.00015 2.09967 R14 2.10111 0.00001 0.00002 0.00011 0.00013 2.10123 R15 2.69689 -0.00003 -0.00003 0.00007 0.00005 2.69694 R16 2.09684 -0.00001 0.00001 -0.00002 -0.00002 2.09682 R17 2.09385 0.00000 0.00006 0.00008 0.00014 2.09399 R18 3.44513 -0.00003 -0.00002 -0.00016 -0.00018 3.44495 R19 3.18871 -0.00007 0.00011 -0.00012 -0.00001 3.18869 R20 2.76603 0.00012 0.00028 0.00020 0.00048 2.76650 A1 2.08053 0.00001 -0.00005 0.00003 -0.00003 2.08050 A2 2.14458 0.00000 0.00050 0.00012 0.00064 2.14522 A3 2.05789 -0.00001 -0.00045 -0.00015 -0.00061 2.05728 A4 2.08627 -0.00002 0.00004 -0.00007 -0.00003 2.08623 A5 2.16034 0.00000 -0.00043 0.00012 -0.00028 2.16007 A6 2.03621 0.00001 0.00038 -0.00005 0.00031 2.03652 A7 2.10877 0.00000 0.00001 0.00003 0.00005 2.10881 A8 2.08854 0.00000 -0.00001 0.00000 -0.00001 2.08854 A9 2.08587 -0.00001 0.00000 -0.00004 -0.00004 2.08583 A10 2.08948 0.00001 -0.00002 0.00001 -0.00001 2.08947 A11 2.09730 0.00000 0.00000 0.00000 0.00000 2.09729 A12 2.09641 0.00000 0.00002 -0.00001 0.00001 2.09642 A13 2.09272 0.00000 0.00000 -0.00001 -0.00001 2.09271 A14 2.09479 0.00000 0.00001 0.00000 0.00000 2.09479 A15 2.09567 0.00000 -0.00001 0.00001 0.00000 2.09568 A16 2.10861 -0.00001 0.00002 0.00000 0.00003 2.10864 A17 2.08779 0.00000 0.00002 -0.00002 0.00000 2.08779 A18 2.08678 0.00001 -0.00004 0.00001 -0.00003 2.08676 A19 1.95137 0.00000 -0.00014 0.00058 0.00042 1.95179 A20 1.92888 -0.00003 0.00003 -0.00019 -0.00016 1.92871 A21 2.00268 0.00003 -0.00049 -0.00037 -0.00082 2.00186 A22 1.90875 0.00002 0.00006 -0.00001 0.00005 1.90880 A23 1.78362 -0.00002 -0.00002 -0.00012 -0.00015 1.78346 A24 1.88168 0.00000 0.00060 0.00012 0.00071 1.88239 A25 1.91350 0.00002 -0.00006 -0.00007 -0.00013 1.91337 A26 1.93749 -0.00001 -0.00044 -0.00026 -0.00070 1.93680 A27 1.98277 -0.00004 0.00111 0.00013 0.00125 1.98402 A28 1.85349 0.00000 -0.00026 0.00014 -0.00012 1.85337 A29 1.87505 0.00000 -0.00042 0.00022 -0.00020 1.87485 A30 1.89607 0.00003 -0.00002 -0.00014 -0.00017 1.89591 A31 2.05757 -0.00004 -0.00136 -0.00012 -0.00145 2.05613 A32 1.69521 0.00004 0.00076 0.00027 0.00106 1.69627 A33 1.87851 -0.00003 -0.00037 -0.00013 -0.00050 1.87801 A34 1.91747 -0.00001 -0.00070 -0.00036 -0.00107 1.91640 D1 -0.00112 0.00000 -0.00003 -0.00021 -0.00024 -0.00137 D2 -3.11288 0.00000 0.00026 -0.00020 0.00005 -3.11283 D3 -3.12165 -0.00001 0.00011 -0.00031 -0.00020 -3.12184 D4 0.04978 -0.00001 0.00040 -0.00030 0.00010 0.04987 D5 -0.00037 0.00000 0.00011 0.00020 0.00031 -0.00005 D6 3.13828 0.00000 0.00006 0.00016 0.00022 3.13851 D7 3.12120 0.00001 -0.00001 0.00030 0.00028 3.12149 D8 -0.02334 0.00001 -0.00006 0.00026 0.00020 -0.02314 D9 1.68385 0.00001 0.00576 0.00185 0.00761 1.69147 D10 -2.55697 0.00001 0.00515 0.00182 0.00697 -2.55000 D11 -0.41405 0.00001 0.00561 0.00153 0.00714 -0.40691 D12 -1.43693 0.00000 0.00590 0.00175 0.00765 -1.42928 D13 0.60544 0.00000 0.00529 0.00172 0.00701 0.61245 D14 2.74835 0.00001 0.00575 0.00144 0.00718 2.75553 D15 0.00311 0.00000 -0.00006 0.00008 0.00003 0.00314 D16 -3.13611 0.00000 -0.00013 0.00007 -0.00007 -3.13617 D17 3.11696 0.00000 -0.00034 0.00008 -0.00025 3.11670 D18 -0.02226 0.00000 -0.00042 0.00006 -0.00035 -0.02261 D19 -2.24654 0.00000 -0.00637 -0.00115 -0.00752 -2.25406 D20 1.90606 -0.00001 -0.00637 -0.00140 -0.00776 1.89830 D21 -0.22583 0.00000 -0.00682 -0.00114 -0.00797 -0.23379 D22 0.92410 0.00000 -0.00608 -0.00114 -0.00723 0.91687 D23 -1.20649 0.00000 -0.00608 -0.00139 -0.00747 -1.21395 D24 2.94481 0.00000 -0.00654 -0.00113 -0.00768 2.93714 D25 -0.00357 0.00000 0.00007 0.00005 0.00012 -0.00345 D26 3.14082 0.00000 0.00001 0.00002 0.00003 3.14085 D27 3.13565 0.00000 0.00014 0.00007 0.00022 3.13587 D28 -0.00314 0.00000 0.00009 0.00003 0.00013 -0.00302 D29 0.00204 0.00000 0.00001 -0.00007 -0.00005 0.00199 D30 -3.13741 0.00000 -0.00001 -0.00009 -0.00010 -3.13751 D31 3.14084 0.00000 0.00007 -0.00003 0.00004 3.14087 D32 0.00139 0.00000 0.00004 -0.00005 -0.00001 0.00138 D33 -0.00008 0.00000 -0.00010 -0.00006 -0.00017 -0.00025 D34 -3.13873 0.00000 -0.00005 -0.00003 -0.00008 -3.13881 D35 3.13936 0.00000 -0.00008 -0.00004 -0.00012 3.13924 D36 0.00071 0.00000 -0.00003 -0.00001 -0.00003 0.00068 D37 0.83892 -0.00001 0.00614 0.00120 0.00735 0.84627 D38 2.95428 0.00000 0.00569 0.00163 0.00733 2.96161 D39 -1.31835 0.00001 0.00598 0.00161 0.00759 -1.31076 D40 0.80440 0.00001 -0.00496 -0.00122 -0.00618 0.79822 D41 -1.17687 0.00001 -0.00440 -0.00090 -0.00530 -1.18217 D42 -1.31511 0.00000 -0.00529 -0.00137 -0.00666 -1.32177 D43 2.98681 0.00001 -0.00473 -0.00105 -0.00578 2.98102 D44 2.96995 -0.00001 -0.00476 -0.00158 -0.00633 2.96361 D45 0.98868 -0.00001 -0.00420 -0.00126 -0.00546 0.98322 D46 -1.06392 0.00000 -0.00039 -0.00020 -0.00060 -1.06452 D47 0.88559 -0.00002 -0.00066 -0.00032 -0.00098 0.88461 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.021650 0.001800 NO RMS Displacement 0.004648 0.001200 NO Predicted change in Energy=-3.338934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754522 -0.696215 0.132999 2 6 0 -4.494874 -1.013417 -0.401830 3 6 0 -3.374576 -0.243869 -0.040461 4 6 0 -3.498318 0.826064 0.843729 5 6 0 -4.752990 1.143828 1.377415 6 6 0 -5.869437 0.388716 1.024450 7 1 0 -2.397196 -0.484901 -0.458050 8 1 0 -2.624094 1.413967 1.116542 9 1 0 -4.856023 1.981140 2.065736 10 1 0 -6.843023 0.642369 1.440797 11 6 0 -4.261016 -2.125871 -1.388581 12 1 0 -3.433803 -2.795017 -1.068420 13 1 0 -4.032106 -1.712166 -2.394973 14 6 0 -6.986253 -1.475270 -0.178897 15 1 0 -7.173822 -2.214458 0.627086 16 1 0 -7.876268 -0.815740 -0.206499 17 8 0 -5.349679 -3.038132 -1.527805 18 16 0 -6.893105 -2.393671 -1.750885 19 8 0 -6.868411 -1.411781 -2.836468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404768 0.000000 3 C 2.428754 1.406364 0.000000 4 C 2.812992 2.434796 1.393506 0.000000 5 C 2.436677 2.808209 2.415802 1.399999 0.000000 6 C 1.408887 2.426865 2.785414 2.417880 1.393281 7 H 3.415498 2.163965 1.089839 2.150749 3.401683 8 H 3.901256 3.420156 2.156455 1.088267 2.161765 9 H 3.422134 3.897009 3.403147 2.161218 1.088803 10 H 2.164942 3.413313 3.874231 3.402542 2.150283 11 C 2.567038 1.505298 2.478939 3.778735 4.310882 12 H 3.351733 2.178144 2.751102 4.095449 4.820463 13 H 3.223278 2.162181 2.851661 4.149305 4.786156 14 C 1.490426 2.543615 3.818340 4.302045 3.777466 15 H 2.136258 3.110937 4.331640 4.775043 4.207315 16 H 2.152057 3.392794 4.540907 4.792176 4.012924 17 O 2.899438 2.469409 3.731103 4.897317 5.126902 18 S 2.779703 3.078403 4.463994 5.350074 5.184617 19 O 3.251233 3.423424 4.624776 5.468942 5.363110 6 7 8 9 10 6 C 0.000000 7 H 3.875238 0.000000 8 H 3.404684 2.477200 0.000000 9 H 2.155713 4.300776 2.490815 0.000000 10 H 1.088832 4.964044 4.301147 2.476091 0.000000 11 C 3.838344 2.651886 4.635257 5.399433 4.726023 12 H 4.522010 2.604562 4.810950 5.887046 5.452942 13 H 4.413836 2.816165 4.907743 5.849553 5.306432 14 C 2.483901 4.702999 5.390203 4.639292 2.669891 15 H 2.938678 5.194713 5.839953 5.004492 2.988815 16 H 2.644488 5.494812 5.857248 4.701858 2.430486 17 O 4.304351 4.047286 5.851715 6.192763 4.958705 18 S 4.061041 5.052527 6.398805 6.152664 4.405324 19 O 4.375663 5.148567 6.451772 6.292314 4.745016 11 12 13 14 15 11 C 0.000000 12 H 1.111099 0.000000 13 H 1.111925 1.813912 0.000000 14 C 3.051808 3.892670 3.700554 0.000000 15 H 3.543331 4.147231 4.388111 1.109590 0.000000 16 H 4.022910 4.939224 4.513378 1.108092 1.773332 17 O 1.427161 1.985125 2.060623 2.634476 2.941001 18 S 2.670370 3.548748 3.010750 1.822987 2.401180 19 O 3.066726 4.103153 2.886135 2.660940 3.568441 16 17 18 19 16 H 0.000000 17 O 3.615041 0.000000 18 S 2.416941 1.687382 0.000000 19 O 2.878850 2.581503 1.463970 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 -0.559027 -0.652255 0.244757 2 6 0 -0.662713 0.741249 0.100650 3 6 0 -1.917884 1.319763 -0.159593 4 6 0 -3.059329 0.528410 -0.272397 5 6 0 -2.957774 -0.860562 -0.129426 6 6 0 -1.718623 -1.443709 0.126847 7 1 0 -1.999970 2.400164 -0.276825 8 1 0 -4.025367 0.987474 -0.473278 9 1 0 -3.845804 -1.483956 -0.220401 10 1 0 -1.645602 -2.524747 0.234452 11 6 0 0.512442 1.679314 0.171124 12 1 0 0.331144 2.516232 0.879108 13 1 0 0.742872 2.091355 -0.835604 14 6 0 0.727627 -1.341794 0.545466 15 1 0 0.801466 -1.534177 1.635754 16 1 0 0.770559 -2.333572 0.053123 17 8 0 1.708350 1.099021 0.690598 18 16 0 2.201629 -0.385854 0.058870 19 8 0 2.223690 -0.319973 -1.403450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1482858 0.7370326 0.6157022 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1238978476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000527 0.000269 -0.000029 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780082182512E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001807 -0.000020904 -0.000009464 2 6 -0.000015306 -0.000017074 -0.000035973 3 6 0.000006605 0.000000859 -0.000005410 4 6 0.000008094 0.000000865 0.000001272 5 6 -0.000002304 0.000006112 0.000004287 6 6 -0.000001346 0.000003506 0.000005171 7 1 -0.000001157 0.000000785 0.000000487 8 1 -0.000000931 -0.000001060 -0.000000500 9 1 -0.000000001 -0.000001160 -0.000001056 10 1 -0.000001541 -0.000001715 -0.000000542 11 6 0.000013878 -0.000014467 0.000028866 12 1 -0.000004075 0.000007416 0.000005580 13 1 -0.000021660 -0.000001683 0.000000958 14 6 0.000002648 -0.000018538 0.000002371 15 1 -0.000002723 -0.000002712 0.000006606 16 1 0.000003929 0.000012799 -0.000015826 17 8 -0.000011570 0.000044856 -0.000001945 18 16 0.000032864 -0.000000415 -0.000000880 19 8 -0.000003596 0.000002529 0.000015996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044856 RMS 0.000012402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038421 RMS 0.000008171 Search for a local minimum. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 DE= -3.44D-07 DEPred=-3.34D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.25D-02 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00033 0.00434 0.00911 0.01144 0.01229 Eigenvalues --- 0.01517 0.01787 0.02285 0.02726 0.02806 Eigenvalues --- 0.02987 0.03828 0.04155 0.04789 0.04982 Eigenvalues --- 0.06017 0.06363 0.07310 0.08161 0.08882 Eigenvalues --- 0.09315 0.10869 0.10925 0.11025 0.11070 Eigenvalues --- 0.12775 0.13765 0.15200 0.15679 0.16182 Eigenvalues --- 0.16643 0.19562 0.21163 0.24773 0.25233 Eigenvalues --- 0.25440 0.25761 0.25903 0.26968 0.27487 Eigenvalues --- 0.27597 0.29456 0.33939 0.36573 0.40412 Eigenvalues --- 0.48856 0.51855 0.53078 0.54206 0.54923 Eigenvalues --- 0.70251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.36368397D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15968 -0.15978 0.00507 -0.01136 0.00639 Iteration 1 RMS(Cart)= 0.00095829 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65463 -0.00001 0.00001 0.00001 0.00002 2.65464 R2 2.66241 0.00001 0.00000 0.00003 0.00003 2.66244 R3 2.81650 -0.00001 0.00002 -0.00001 0.00001 2.81651 R4 2.65764 0.00001 0.00000 0.00001 0.00001 2.65765 R5 2.84460 -0.00004 -0.00005 0.00001 -0.00004 2.84456 R6 2.63334 0.00000 0.00000 0.00000 0.00000 2.63334 R7 2.05950 0.00000 0.00000 0.00000 0.00000 2.05949 R8 2.64561 0.00001 -0.00001 0.00002 0.00001 2.64562 R9 2.05653 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.63292 0.00001 0.00000 -0.00001 -0.00001 2.63291 R11 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R12 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R13 2.09967 -0.00001 -0.00003 0.00000 -0.00004 2.09964 R14 2.10123 -0.00001 0.00002 -0.00002 0.00001 2.10124 R15 2.69694 -0.00003 0.00002 -0.00002 0.00000 2.69694 R16 2.09682 0.00001 -0.00001 0.00000 -0.00001 2.09681 R17 2.09399 0.00000 0.00002 0.00004 0.00006 2.09405 R18 3.44495 -0.00002 -0.00003 0.00000 -0.00003 3.44491 R19 3.18869 -0.00003 -0.00003 -0.00011 -0.00014 3.18856 R20 2.76650 -0.00001 0.00009 -0.00006 0.00003 2.76653 A1 2.08050 0.00000 0.00000 -0.00004 -0.00004 2.08046 A2 2.14522 0.00000 0.00008 0.00012 0.00021 2.14543 A3 2.05728 0.00000 -0.00009 -0.00007 -0.00016 2.05712 A4 2.08623 0.00000 -0.00001 0.00003 0.00002 2.08625 A5 2.16007 0.00000 -0.00005 -0.00002 -0.00006 2.16000 A6 2.03652 -0.00001 0.00006 0.00000 0.00005 2.03656 A7 2.10881 0.00000 0.00001 0.00000 0.00001 2.10882 A8 2.08854 0.00000 0.00000 -0.00001 -0.00001 2.08853 A9 2.08583 0.00000 -0.00001 0.00001 0.00000 2.08584 A10 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08946 A11 2.09729 0.00000 0.00000 0.00001 0.00001 2.09730 A12 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A13 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A14 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A15 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A16 2.10864 0.00000 0.00000 0.00002 0.00003 2.10866 A17 2.08779 0.00000 0.00000 -0.00002 -0.00002 2.08777 A18 2.08676 0.00000 0.00000 0.00000 0.00000 2.08675 A19 1.95179 0.00000 0.00005 -0.00010 -0.00005 1.95174 A20 1.92871 0.00000 -0.00003 0.00007 0.00004 1.92875 A21 2.00186 0.00000 -0.00009 -0.00015 -0.00023 2.00163 A22 1.90880 0.00001 0.00002 0.00015 0.00017 1.90897 A23 1.78346 0.00001 -0.00002 0.00017 0.00015 1.78361 A24 1.88239 -0.00002 0.00007 -0.00013 -0.00006 1.88233 A25 1.91337 0.00001 0.00000 0.00008 0.00008 1.91345 A26 1.93680 0.00000 -0.00010 -0.00012 -0.00022 1.93657 A27 1.98402 -0.00001 0.00015 0.00004 0.00019 1.98421 A28 1.85337 0.00000 -0.00002 0.00005 0.00004 1.85340 A29 1.87485 0.00001 -0.00003 0.00005 0.00002 1.87487 A30 1.89591 0.00000 -0.00001 -0.00010 -0.00011 1.89580 A31 2.05613 0.00000 -0.00020 0.00003 -0.00016 2.05597 A32 1.69627 0.00000 0.00016 0.00006 0.00023 1.69650 A33 1.87801 -0.00001 -0.00009 -0.00012 -0.00021 1.87780 A34 1.91640 0.00000 -0.00016 0.00004 -0.00012 1.91628 D1 -0.00137 0.00000 -0.00005 -0.00004 -0.00008 -0.00145 D2 -3.11283 0.00000 -0.00002 -0.00018 -0.00019 -3.11303 D3 -3.12184 0.00000 -0.00006 -0.00012 -0.00018 -3.12203 D4 0.04987 0.00000 -0.00003 -0.00026 -0.00029 0.04958 D5 -0.00005 0.00000 0.00005 0.00003 0.00008 0.00002 D6 3.13851 0.00000 0.00003 0.00004 0.00007 3.13858 D7 3.12149 0.00000 0.00006 0.00011 0.00017 3.12166 D8 -0.02314 0.00000 0.00005 0.00012 0.00017 -0.02297 D9 1.69147 0.00000 0.00103 0.00081 0.00185 1.69331 D10 -2.55000 0.00001 0.00095 0.00086 0.00180 -2.54819 D11 -0.40691 0.00000 0.00097 0.00067 0.00163 -0.40528 D12 -1.42928 0.00000 0.00102 0.00073 0.00175 -1.42753 D13 0.61245 0.00001 0.00093 0.00077 0.00170 0.61415 D14 2.75553 -0.00001 0.00096 0.00058 0.00154 2.75707 D15 0.00314 0.00000 0.00001 0.00002 0.00003 0.00317 D16 -3.13617 0.00000 -0.00001 0.00002 0.00001 -3.13616 D17 3.11670 0.00000 -0.00002 0.00014 0.00013 3.11683 D18 -0.02261 0.00000 -0.00003 0.00015 0.00011 -0.02250 D19 -2.25406 0.00000 -0.00093 -0.00033 -0.00126 -2.25532 D20 1.89830 -0.00001 -0.00098 -0.00050 -0.00148 1.89682 D21 -0.23379 0.00001 -0.00098 -0.00028 -0.00127 -0.23506 D22 0.91687 0.00000 -0.00091 -0.00046 -0.00137 0.91550 D23 -1.21395 -0.00001 -0.00095 -0.00064 -0.00159 -1.21554 D24 2.93714 0.00001 -0.00096 -0.00042 -0.00137 2.93576 D25 -0.00345 0.00000 0.00001 0.00002 0.00003 -0.00342 D26 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D27 3.13587 0.00000 0.00003 0.00002 0.00005 3.13592 D28 -0.00302 0.00000 0.00002 0.00001 0.00003 -0.00299 D29 0.00199 0.00000 -0.00001 -0.00003 -0.00004 0.00194 D30 -3.13751 0.00000 -0.00001 -0.00003 -0.00005 -3.13755 D31 3.14087 0.00000 0.00000 -0.00002 -0.00002 3.14086 D32 0.00138 0.00000 0.00000 -0.00002 -0.00002 0.00136 D33 -0.00025 0.00000 -0.00003 0.00001 -0.00001 -0.00026 D34 -3.13881 0.00000 -0.00001 0.00000 -0.00001 -3.13882 D35 3.13924 0.00000 -0.00002 0.00001 -0.00001 3.13923 D36 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D37 0.84627 -0.00001 0.00089 0.00043 0.00132 0.84759 D38 2.96161 0.00000 0.00089 0.00034 0.00123 2.96284 D39 -1.31076 0.00001 0.00094 0.00053 0.00147 -1.30929 D40 0.79822 0.00000 -0.00083 -0.00051 -0.00134 0.79688 D41 -1.18217 0.00000 -0.00070 -0.00054 -0.00124 -1.18341 D42 -1.32177 0.00000 -0.00091 -0.00067 -0.00158 -1.32334 D43 2.98102 0.00000 -0.00078 -0.00070 -0.00148 2.97955 D44 2.96361 -0.00001 -0.00087 -0.00071 -0.00158 2.96204 D45 0.98322 -0.00001 -0.00074 -0.00074 -0.00148 0.98174 D46 -1.06452 -0.00001 -0.00002 -0.00009 -0.00011 -1.06463 D47 0.88461 -0.00002 -0.00009 -0.00019 -0.00028 0.88433 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004191 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-2.906840D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754455 -0.696147 0.132889 2 6 0 -4.494788 -1.013225 -0.401995 3 6 0 -3.374476 -0.243779 -0.040434 4 6 0 -3.498192 0.825923 0.844034 5 6 0 -4.752855 1.143532 1.377845 6 6 0 -5.869309 0.388528 1.024685 7 1 0 -2.397104 -0.484729 -0.458086 8 1 0 -2.623964 1.413752 1.116986 9 1 0 -4.855867 1.980636 2.066419 10 1 0 -6.842883 0.642058 1.441138 11 6 0 -4.260986 -2.125534 -1.388890 12 1 0 -3.432917 -2.793936 -1.069454 13 1 0 -4.033615 -1.711748 -2.395602 14 6 0 -6.986393 -1.474804 -0.179214 15 1 0 -7.175213 -2.212964 0.627412 16 1 0 -7.875863 -0.814547 -0.208284 17 8 0 -5.349205 -3.038526 -1.526764 18 16 0 -6.892865 -2.394919 -1.750156 19 8 0 -6.868567 -1.413999 -2.836644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404778 0.000000 3 C 2.428781 1.406369 0.000000 4 C 2.813032 2.434802 1.393504 0.000000 5 C 2.436707 2.808208 2.415798 1.400003 0.000000 6 C 1.408905 2.426857 2.785406 2.417880 1.393278 7 H 3.415516 2.163962 1.089837 2.150748 3.401682 8 H 3.901294 3.420162 2.156455 1.088264 2.161768 9 H 3.422158 3.897006 3.403142 2.161220 1.088802 10 H 2.164945 3.413305 3.874224 3.402543 2.150279 11 C 2.566984 1.505276 2.478958 3.778743 4.310864 12 H 3.351997 2.178073 2.750563 4.095007 4.820287 13 H 3.222732 2.162194 2.852405 4.149903 4.786318 14 C 1.490432 2.543773 3.818459 4.302085 3.777408 15 H 2.136314 3.111869 4.332356 4.775170 4.206784 16 H 2.151926 3.392442 4.540532 4.791922 4.012861 17 O 2.899209 2.469206 3.730864 4.897030 5.126597 18 S 2.779867 3.078536 4.464260 5.350463 5.185043 19 O 3.251874 3.423881 4.625676 5.470290 5.364618 6 7 8 9 10 6 C 0.000000 7 H 3.875228 0.000000 8 H 3.404683 2.477205 0.000000 9 H 2.155709 4.300775 2.490818 0.000000 10 H 1.088833 4.964036 4.301147 2.476086 0.000000 11 C 3.838301 2.651922 4.635277 5.399414 4.725972 12 H 4.522113 2.603674 4.810360 5.886852 5.453164 13 H 4.413536 2.817394 4.908578 5.849738 5.305937 14 C 2.483799 4.703147 5.390239 4.639189 2.669689 15 H 2.937852 5.195712 5.840087 5.003637 2.987263 16 H 2.644591 5.494358 5.856970 4.701882 2.430913 17 O 4.304080 4.047079 5.851421 6.192442 4.958449 18 S 4.061402 5.052735 6.399218 6.153137 4.405688 19 O 4.376926 5.149277 6.453218 6.294008 4.746309 11 12 13 14 15 11 C 0.000000 12 H 1.111080 0.000000 13 H 1.111929 1.814012 0.000000 14 C 3.051984 3.893563 3.699651 0.000000 15 H 3.544833 4.149899 4.388562 1.109585 0.000000 16 H 4.022418 4.939571 4.511341 1.108125 1.773378 17 O 1.427160 1.985225 2.060582 2.634673 2.942165 18 S 2.670181 3.548775 3.009756 1.822970 2.401179 19 O 3.066227 4.102545 2.884463 2.660736 3.568202 16 17 18 19 16 H 0.000000 17 O 3.615034 0.000000 18 S 2.416864 1.687311 0.000000 19 O 2.877892 2.581343 1.463985 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 -0.559117 -0.652358 0.244138 2 6 0 -0.662808 0.741176 0.100227 3 6 0 -1.918041 1.319788 -0.159528 4 6 0 -3.059572 0.528518 -0.272011 5 6 0 -2.958049 -0.860474 -0.129164 6 6 0 -1.718842 -1.443711 0.126616 7 1 0 -2.000099 2.400205 -0.276613 8 1 0 -4.025651 0.987653 -0.472523 9 1 0 -3.846150 -1.483805 -0.219845 10 1 0 -1.645851 -2.524761 0.234134 11 6 0 0.512422 1.679122 0.170565 12 1 0 0.330792 2.516634 0.877731 13 1 0 0.743656 2.090124 -0.836408 14 6 0 0.727516 -1.342270 0.544111 15 1 0 0.801064 -1.536569 1.634073 16 1 0 0.770496 -2.333198 0.049990 17 8 0 1.707795 1.098817 0.691251 18 16 0 2.201768 -0.385737 0.059502 19 8 0 2.225006 -0.319221 -1.402787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488034 0.7369322 0.6156002 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1220177699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 0.000052 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780082547139E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014627 -0.000009859 -0.000003363 2 6 -0.000029789 -0.000003164 -0.000015089 3 6 0.000000694 -0.000000527 -0.000004954 4 6 0.000004638 0.000000507 0.000000781 5 6 -0.000000613 0.000003434 0.000002867 6 6 0.000001155 0.000001135 0.000002557 7 1 -0.000000465 0.000000719 0.000000050 8 1 -0.000000424 -0.000000491 -0.000000403 9 1 -0.000000031 -0.000000401 -0.000000526 10 1 -0.000000797 -0.000000527 -0.000000014 11 6 0.000003258 -0.000001623 0.000017714 12 1 -0.000006681 -0.000004359 -0.000005815 13 1 -0.000002500 0.000000614 0.000004090 14 6 0.000001363 -0.000015700 0.000000923 15 1 0.000001110 0.000000733 0.000007004 16 1 0.000001946 0.000004699 -0.000013497 17 8 0.000008870 0.000014494 0.000006837 18 16 0.000009180 0.000007983 -0.000003035 19 8 -0.000005544 0.000002335 0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029789 RMS 0.000007288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019577 RMS 0.000004620 Search for a local minimum. Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 DE= -3.65D-08 DEPred=-2.91D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.94D-03 DXMaxT set to 1.42D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 -1 0 -1 0 -1 0 -1 0 0 0 1 0 1 0 0 Eigenvalues --- 0.00030 0.00381 0.00867 0.01144 0.01225 Eigenvalues --- 0.01516 0.01767 0.02281 0.02726 0.02805 Eigenvalues --- 0.02987 0.03832 0.03953 0.04804 0.05061 Eigenvalues --- 0.05789 0.06212 0.07729 0.08168 0.09173 Eigenvalues --- 0.09262 0.10869 0.11002 0.11066 0.11225 Eigenvalues --- 0.12926 0.13649 0.15223 0.15669 0.16466 Eigenvalues --- 0.16730 0.19189 0.21759 0.24857 0.25173 Eigenvalues --- 0.25381 0.25762 0.25904 0.26913 0.27462 Eigenvalues --- 0.27553 0.29496 0.33862 0.36804 0.39009 Eigenvalues --- 0.49140 0.51103 0.52988 0.54175 0.54847 Eigenvalues --- 0.70342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.60377115D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24390 -0.12169 -0.13009 -0.02259 0.03047 Iteration 1 RMS(Cart)= 0.00040284 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65464 -0.00002 0.00001 -0.00004 -0.00002 2.65462 R2 2.66244 0.00000 0.00001 0.00002 0.00003 2.66247 R3 2.81651 0.00000 0.00001 -0.00001 0.00000 2.81651 R4 2.65765 0.00000 0.00001 0.00002 0.00003 2.65768 R5 2.84456 -0.00002 -0.00004 -0.00002 -0.00007 2.84449 R6 2.63334 0.00000 0.00000 -0.00001 -0.00001 2.63333 R7 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R8 2.64562 0.00000 0.00000 0.00001 0.00001 2.64563 R9 2.05652 0.00000 0.00000 0.00000 -0.00001 2.05652 R10 2.63291 0.00000 0.00000 -0.00001 -0.00001 2.63290 R11 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R13 2.09964 0.00000 -0.00003 0.00000 -0.00003 2.09960 R14 2.10124 0.00000 0.00002 -0.00001 0.00001 2.10125 R15 2.69694 -0.00002 0.00002 -0.00001 0.00000 2.69694 R16 2.09681 0.00000 -0.00001 0.00000 -0.00001 2.09680 R17 2.09405 0.00000 0.00002 0.00002 0.00004 2.09410 R18 3.44491 -0.00001 -0.00003 0.00003 -0.00001 3.44491 R19 3.18856 0.00000 -0.00007 0.00002 -0.00005 3.18851 R20 2.76653 0.00000 0.00005 -0.00001 0.00004 2.76657 A1 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A2 2.14543 0.00000 0.00004 0.00003 0.00008 2.14551 A3 2.05712 0.00000 -0.00004 -0.00002 -0.00007 2.05705 A4 2.08625 0.00000 -0.00001 0.00001 0.00000 2.08625 A5 2.16000 0.00001 0.00000 0.00004 0.00004 2.16004 A6 2.03656 -0.00001 0.00001 -0.00004 -0.00003 2.03653 A7 2.10882 0.00000 0.00001 0.00001 0.00001 2.10883 A8 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08852 A9 2.08584 0.00000 0.00000 0.00000 0.00000 2.08583 A10 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A11 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A12 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A13 2.09271 0.00000 0.00000 0.00000 -0.00001 2.09271 A14 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A15 2.09568 0.00000 0.00000 0.00001 0.00001 2.09568 A16 2.10866 0.00000 0.00000 0.00001 0.00001 2.10868 A17 2.08777 0.00000 -0.00001 -0.00001 -0.00002 2.08775 A18 2.08675 0.00000 0.00000 0.00000 0.00001 2.08676 A19 1.95174 0.00001 0.00003 0.00010 0.00013 1.95187 A20 1.92875 0.00000 -0.00002 -0.00002 -0.00005 1.92870 A21 2.00163 0.00000 -0.00006 -0.00002 -0.00008 2.00155 A22 1.90897 0.00000 0.00007 -0.00005 0.00002 1.90899 A23 1.78361 0.00000 0.00003 -0.00005 -0.00002 1.78359 A24 1.88233 0.00000 -0.00003 0.00004 0.00001 1.88233 A25 1.91345 0.00000 0.00003 0.00000 0.00003 1.91347 A26 1.93657 0.00000 -0.00008 -0.00003 -0.00011 1.93646 A27 1.98421 0.00000 0.00001 0.00005 0.00006 1.98427 A28 1.85340 0.00000 0.00003 0.00004 0.00006 1.85347 A29 1.87487 0.00001 0.00004 0.00006 0.00010 1.87497 A30 1.89580 -0.00001 -0.00002 -0.00011 -0.00013 1.89567 A31 2.05597 0.00000 -0.00005 0.00000 -0.00004 2.05594 A32 1.69650 0.00000 0.00008 0.00006 0.00014 1.69664 A33 1.87780 -0.00001 -0.00007 -0.00004 -0.00011 1.87769 A34 1.91628 0.00001 -0.00007 0.00007 0.00000 1.91627 D1 -0.00145 0.00000 -0.00005 -0.00008 -0.00014 -0.00159 D2 -3.11303 0.00000 -0.00009 -0.00015 -0.00024 -3.11327 D3 -3.12203 0.00000 -0.00011 -0.00015 -0.00025 -3.12228 D4 0.04958 0.00000 -0.00014 -0.00022 -0.00036 0.04922 D5 0.00002 0.00000 0.00005 0.00005 0.00009 0.00012 D6 3.13858 0.00000 0.00004 0.00004 0.00008 3.13866 D7 3.12166 0.00000 0.00010 0.00011 0.00021 3.12187 D8 -0.02297 0.00000 0.00009 0.00010 0.00019 -0.02278 D9 1.69331 0.00000 0.00049 0.00049 0.00098 1.69429 D10 -2.54819 0.00001 0.00049 0.00051 0.00101 -2.54719 D11 -0.40528 0.00000 0.00041 0.00038 0.00079 -0.40449 D12 -1.42753 0.00000 0.00044 0.00042 0.00086 -1.42667 D13 0.61415 0.00001 0.00044 0.00045 0.00089 0.61504 D14 2.75707 0.00000 0.00036 0.00031 0.00067 2.75774 D15 0.00317 0.00000 0.00003 0.00006 0.00009 0.00326 D16 -3.13616 0.00000 0.00002 0.00005 0.00006 -3.13610 D17 3.11683 0.00000 0.00006 0.00012 0.00019 3.11702 D18 -0.02250 0.00000 0.00005 0.00011 0.00016 -0.02233 D19 -2.25532 0.00000 -0.00022 -0.00002 -0.00024 -2.25556 D20 1.89682 0.00000 -0.00031 -0.00001 -0.00032 1.89651 D21 -0.23506 0.00001 -0.00020 -0.00003 -0.00023 -0.23529 D22 0.91550 0.00000 -0.00025 -0.00009 -0.00034 0.91515 D23 -1.21554 0.00000 -0.00035 -0.00008 -0.00042 -1.21596 D24 2.93576 0.00000 -0.00024 -0.00009 -0.00033 2.93543 D25 -0.00342 0.00000 0.00001 0.00001 0.00001 -0.00340 D26 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D27 3.13592 0.00000 0.00002 0.00001 0.00004 3.13596 D28 -0.00299 0.00000 0.00001 0.00001 0.00002 -0.00297 D29 0.00194 0.00000 -0.00002 -0.00004 -0.00006 0.00189 D30 -3.13755 0.00000 -0.00002 -0.00003 -0.00005 -3.13760 D31 3.14086 0.00000 -0.00001 -0.00004 -0.00004 3.14081 D32 0.00136 0.00000 -0.00001 -0.00002 -0.00003 0.00133 D33 -0.00026 0.00000 -0.00001 0.00002 0.00000 -0.00026 D34 -3.13882 0.00000 0.00000 0.00002 0.00002 -3.13880 D35 3.13923 0.00000 -0.00001 0.00000 -0.00001 3.13923 D36 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D37 0.84759 0.00000 0.00024 0.00006 0.00030 0.84789 D38 2.96284 0.00001 0.00027 0.00013 0.00040 2.96324 D39 -1.30929 0.00000 0.00034 0.00007 0.00042 -1.30888 D40 0.79688 0.00000 -0.00030 -0.00029 -0.00059 0.79629 D41 -1.18341 0.00000 -0.00023 -0.00038 -0.00061 -1.18402 D42 -1.32334 0.00000 -0.00037 -0.00036 -0.00074 -1.32408 D43 2.97955 0.00000 -0.00030 -0.00045 -0.00076 2.97879 D44 2.96204 0.00000 -0.00042 -0.00038 -0.00080 2.96124 D45 0.98174 -0.00001 -0.00034 -0.00047 -0.00082 0.98092 D46 -1.06463 0.00000 -0.00003 0.00009 0.00006 -1.06457 D47 0.88433 -0.00001 -0.00009 0.00009 0.00000 0.88433 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001736 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.096549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5053 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1111 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4272 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R18 R(14,18) 1.823 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2014 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.9241 -DE/DX = 0.0 ! ! A3 A(6,1,14) 117.864 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5334 -DE/DX = 0.0 ! ! A5 A(1,2,11) 123.7591 -DE/DX = 0.0 ! ! A6 A(3,2,11) 116.6866 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8264 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6639 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.5096 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7173 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.1665 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.116 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9037 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0227 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0735 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8175 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.6202 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5621 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.8265 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.5094 -DE/DX = 0.0 ! ! A21 A(2,11,17) 114.6847 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.3759 -DE/DX = 0.0 ! ! A23 A(12,11,17) 102.1934 -DE/DX = 0.0 ! ! A24 A(13,11,17) 107.8495 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.6324 -DE/DX = 0.0 ! ! A26 A(1,14,16) 110.9575 -DE/DX = 0.0 ! ! A27 A(1,14,18) 113.6869 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1922 -DE/DX = 0.0 ! ! A29 A(15,14,18) 107.4222 -DE/DX = 0.0 ! ! A30 A(16,14,18) 108.6213 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.7985 -DE/DX = 0.0 ! ! A32 A(14,18,17) 97.2022 -DE/DX = 0.0 ! ! A33 A(14,18,19) 107.59 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.7946 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0831 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.3633 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.8789 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 2.8409 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0014 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8272 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 178.858 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) -1.3162 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 97.0195 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -146.0008 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) -23.2208 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -81.7914 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 35.1883 -DE/DX = 0.0 ! ! D14 D(6,1,14,18) 157.9683 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.1817 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.6888 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.5814 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -1.2891 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -129.2206 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 108.68 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -13.4679 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 52.4542 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -69.6452 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 168.2068 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.1957 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.9579 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.675 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1714 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.1114 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7685 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9579 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.078 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0151 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.841 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.8648 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0388 -DE/DX = 0.0 ! ! D37 D(2,11,17,18) 48.5633 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 169.7582 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -75.017 -DE/DX = 0.0 ! ! D40 D(1,14,18,17) 45.658 -DE/DX = 0.0 ! ! D41 D(1,14,18,19) -67.8045 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -75.8219 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 170.7156 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 169.7121 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 56.2497 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -60.9988 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 50.6686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754455 -0.696147 0.132889 2 6 0 -4.494788 -1.013225 -0.401995 3 6 0 -3.374476 -0.243779 -0.040434 4 6 0 -3.498192 0.825923 0.844034 5 6 0 -4.752855 1.143532 1.377845 6 6 0 -5.869309 0.388528 1.024685 7 1 0 -2.397104 -0.484729 -0.458086 8 1 0 -2.623964 1.413752 1.116986 9 1 0 -4.855867 1.980636 2.066419 10 1 0 -6.842883 0.642058 1.441138 11 6 0 -4.260986 -2.125534 -1.388890 12 1 0 -3.432917 -2.793936 -1.069454 13 1 0 -4.033615 -1.711748 -2.395602 14 6 0 -6.986393 -1.474804 -0.179214 15 1 0 -7.175213 -2.212964 0.627412 16 1 0 -7.875863 -0.814547 -0.208284 17 8 0 -5.349205 -3.038526 -1.526764 18 16 0 -6.892865 -2.394919 -1.750156 19 8 0 -6.868567 -1.413999 -2.836644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404778 0.000000 3 C 2.428781 1.406369 0.000000 4 C 2.813032 2.434802 1.393504 0.000000 5 C 2.436707 2.808208 2.415798 1.400003 0.000000 6 C 1.408905 2.426857 2.785406 2.417880 1.393278 7 H 3.415516 2.163962 1.089837 2.150748 3.401682 8 H 3.901294 3.420162 2.156455 1.088264 2.161768 9 H 3.422158 3.897006 3.403142 2.161220 1.088802 10 H 2.164945 3.413305 3.874224 3.402543 2.150279 11 C 2.566984 1.505276 2.478958 3.778743 4.310864 12 H 3.351997 2.178073 2.750563 4.095007 4.820287 13 H 3.222732 2.162194 2.852405 4.149903 4.786318 14 C 1.490432 2.543773 3.818459 4.302085 3.777408 15 H 2.136314 3.111869 4.332356 4.775170 4.206784 16 H 2.151926 3.392442 4.540532 4.791922 4.012861 17 O 2.899209 2.469206 3.730864 4.897030 5.126597 18 S 2.779867 3.078536 4.464260 5.350463 5.185043 19 O 3.251874 3.423881 4.625676 5.470290 5.364618 6 7 8 9 10 6 C 0.000000 7 H 3.875228 0.000000 8 H 3.404683 2.477205 0.000000 9 H 2.155709 4.300775 2.490818 0.000000 10 H 1.088833 4.964036 4.301147 2.476086 0.000000 11 C 3.838301 2.651922 4.635277 5.399414 4.725972 12 H 4.522113 2.603674 4.810360 5.886852 5.453164 13 H 4.413536 2.817394 4.908578 5.849738 5.305937 14 C 2.483799 4.703147 5.390239 4.639189 2.669689 15 H 2.937852 5.195712 5.840087 5.003637 2.987263 16 H 2.644591 5.494358 5.856970 4.701882 2.430913 17 O 4.304080 4.047079 5.851421 6.192442 4.958449 18 S 4.061402 5.052735 6.399218 6.153137 4.405688 19 O 4.376926 5.149277 6.453218 6.294008 4.746309 11 12 13 14 15 11 C 0.000000 12 H 1.111080 0.000000 13 H 1.111929 1.814012 0.000000 14 C 3.051984 3.893563 3.699651 0.000000 15 H 3.544833 4.149899 4.388562 1.109585 0.000000 16 H 4.022418 4.939571 4.511341 1.108125 1.773378 17 O 1.427160 1.985225 2.060582 2.634673 2.942165 18 S 2.670181 3.548775 3.009756 1.822970 2.401179 19 O 3.066227 4.102545 2.884463 2.660736 3.568202 16 17 18 19 16 H 0.000000 17 O 3.615034 0.000000 18 S 2.416864 1.687311 0.000000 19 O 2.877892 2.581343 1.463985 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 -0.559117 -0.652358 0.244138 2 6 0 -0.662808 0.741176 0.100227 3 6 0 -1.918041 1.319788 -0.159528 4 6 0 -3.059572 0.528518 -0.272011 5 6 0 -2.958049 -0.860474 -0.129164 6 6 0 -1.718842 -1.443711 0.126616 7 1 0 -2.000099 2.400205 -0.276613 8 1 0 -4.025651 0.987653 -0.472523 9 1 0 -3.846150 -1.483805 -0.219845 10 1 0 -1.645851 -2.524761 0.234134 11 6 0 0.512422 1.679122 0.170565 12 1 0 0.330792 2.516634 0.877731 13 1 0 0.743656 2.090124 -0.836408 14 6 0 0.727516 -1.342270 0.544111 15 1 0 0.801064 -1.536569 1.634073 16 1 0 0.770496 -2.333198 0.049990 17 8 0 1.707795 1.098817 0.691251 18 16 0 2.201768 -0.385737 0.059502 19 8 0 2.225006 -0.319221 -1.402787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488034 0.7369322 0.6156002 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06582 -1.00318 -0.98079 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092846 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158016 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119043 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201222 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852359 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850819 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847929 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019422 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844786 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 0.852891 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606972 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805158 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807134 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572264 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784079 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691572 Mulliken charges: 1 1 C 0.103058 2 C -0.092846 3 C -0.142146 4 C -0.158016 5 C -0.119043 6 C -0.201222 7 H 0.147641 8 H 0.149181 9 H 0.145599 10 H 0.152071 11 C -0.019422 12 H 0.155214 13 H 0.147109 14 C -0.606972 15 H 0.194842 16 H 0.192866 17 O -0.572264 18 S 1.215921 19 O -0.691572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103058 2 C -0.092846 3 C 0.005495 4 C -0.008835 5 C 0.026556 6 C -0.049151 11 C 0.282900 14 C -0.219264 17 O -0.572264 18 S 1.215921 19 O -0.691572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4424 Y= -0.9231 Z= 2.6675 Tot= 3.1699 N-N= 3.431220177699D+02 E-N=-6.145748166281D+02 KE=-3.440779542402D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|JA1915|03-Nov-20 17|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-5.7544550186,-0.6961471381,0.13 28888392|C,-4.4947882922,-1.013225312,-0.4019952955|C,-3.3744756876,-0 .2437790749,-0.0404340383|C,-3.4981918116,0.8259232409,0.8440338368|C, -4.7528548567,1.1435319015,1.3778454453|C,-5.8693090209,0.3885283301,1 .0246847749|H,-2.3971043927,-0.4847285289,-0.4580862292|H,-2.623964193 9,1.4137521091,1.1169857463|H,-4.8558671094,1.9806360384,2.0664192773| H,-6.8428831131,0.6420578957,1.4411383489|C,-4.2609860873,-2.125533527 5,-1.38889007|H,-3.4329170202,-2.7939360717,-1.0694541065|H,-4.0336148 269,-1.7117475285,-2.3956024892|C,-6.9863931764,-1.4748041705,-0.17921 379|H,-7.1752130584,-2.2129637917,0.6274122073|H,-7.875862573,-0.81454 6871,-0.2082841311|O,-5.3492050248,-3.0385259543,-1.5267643126|S,-6.89 28645147,-2.3949194659,-1.7501561166|O,-6.8685668815,-1.4139989805,-2. 8366441969||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=8.53 4e-009|RMSF=7.288e-006|Dipole=-0.0186625,-0.2486353,1.2219376|PG=C01 [ X(C8H8O2S1)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 5 minutes 20.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:59:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.7544550186,-0.6961471381,0.1328888392 C,0,-4.4947882922,-1.013225312,-0.4019952955 C,0,-3.3744756876,-0.2437790749,-0.0404340383 C,0,-3.4981918116,0.8259232409,0.8440338368 C,0,-4.7528548567,1.1435319015,1.3778454453 C,0,-5.8693090209,0.3885283301,1.0246847749 H,0,-2.3971043927,-0.4847285289,-0.4580862292 H,0,-2.6239641939,1.4137521091,1.1169857463 H,0,-4.8558671094,1.9806360384,2.0664192773 H,0,-6.8428831131,0.6420578957,1.4411383489 C,0,-4.2609860873,-2.1255335275,-1.38889007 H,0,-3.4329170202,-2.7939360717,-1.0694541065 H,0,-4.0336148269,-1.7117475285,-2.3956024892 C,0,-6.9863931764,-1.4748041705,-0.17921379 H,0,-7.1752130584,-2.2129637917,0.6274122073 H,0,-7.875862573,-0.814546871,-0.2082841311 O,0,-5.3492050248,-3.0385259543,-1.5267643126 S,0,-6.8928645147,-2.3949194659,-1.7501561166 O,0,-6.8685668815,-1.4139989805,-2.8366441969 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4089 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5053 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3935 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1119 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.4272 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1081 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.823 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2014 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.9241 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 117.864 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5334 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 123.7591 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 116.6866 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.8264 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.6639 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.5096 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7173 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.1665 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.116 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9037 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0227 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0735 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8175 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.6202 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5621 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 111.8265 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 110.5094 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 114.6847 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.3759 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 102.1934 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 107.8495 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.6324 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 110.9575 calculate D2E/DX2 analytically ! ! A27 A(1,14,18) 113.6869 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.1922 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 107.4222 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 108.6213 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 117.7985 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 97.2022 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 107.59 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.7946 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0831 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -178.3633 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -178.8789 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 2.8409 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0014 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8272 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 178.858 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) -1.3162 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 97.0195 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -146.0008 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,18) -23.2208 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -81.7914 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 35.1883 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,18) 157.9683 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.1817 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.6888 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 178.5814 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -1.2891 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -129.2206 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 108.68 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) -13.4679 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 52.4542 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -69.6452 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,17) 168.2068 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.1957 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9579 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.675 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1714 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.1114 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7685 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9579 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.078 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0151 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.841 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.8648 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0388 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,18) 48.5633 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) 169.7582 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -75.017 calculate D2E/DX2 analytically ! ! D40 D(1,14,18,17) 45.658 calculate D2E/DX2 analytically ! ! D41 D(1,14,18,19) -67.8045 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) -75.8219 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) 170.7156 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 169.7121 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 56.2497 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -60.9988 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 50.6686 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 -5.754455 -0.696147 0.132889 2 6 0 -4.494788 -1.013225 -0.401995 3 6 0 -3.374476 -0.243779 -0.040434 4 6 0 -3.498192 0.825923 0.844034 5 6 0 -4.752855 1.143532 1.377845 6 6 0 -5.869309 0.388528 1.024685 7 1 0 -2.397104 -0.484729 -0.458086 8 1 0 -2.623964 1.413752 1.116986 9 1 0 -4.855867 1.980636 2.066419 10 1 0 -6.842883 0.642058 1.441138 11 6 0 -4.260986 -2.125534 -1.388890 12 1 0 -3.432917 -2.793936 -1.069454 13 1 0 -4.033615 -1.711748 -2.395602 14 6 0 -6.986393 -1.474804 -0.179214 15 1 0 -7.175213 -2.212964 0.627412 16 1 0 -7.875863 -0.814547 -0.208284 17 8 0 -5.349205 -3.038526 -1.526764 18 16 0 -6.892865 -2.394919 -1.750156 19 8 0 -6.868567 -1.413999 -2.836644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404778 0.000000 3 C 2.428781 1.406369 0.000000 4 C 2.813032 2.434802 1.393504 0.000000 5 C 2.436707 2.808208 2.415798 1.400003 0.000000 6 C 1.408905 2.426857 2.785406 2.417880 1.393278 7 H 3.415516 2.163962 1.089837 2.150748 3.401682 8 H 3.901294 3.420162 2.156455 1.088264 2.161768 9 H 3.422158 3.897006 3.403142 2.161220 1.088802 10 H 2.164945 3.413305 3.874224 3.402543 2.150279 11 C 2.566984 1.505276 2.478958 3.778743 4.310864 12 H 3.351997 2.178073 2.750563 4.095007 4.820287 13 H 3.222732 2.162194 2.852405 4.149903 4.786318 14 C 1.490432 2.543773 3.818459 4.302085 3.777408 15 H 2.136314 3.111869 4.332356 4.775170 4.206784 16 H 2.151926 3.392442 4.540532 4.791922 4.012861 17 O 2.899209 2.469206 3.730864 4.897030 5.126597 18 S 2.779867 3.078536 4.464260 5.350463 5.185043 19 O 3.251874 3.423881 4.625676 5.470290 5.364618 6 7 8 9 10 6 C 0.000000 7 H 3.875228 0.000000 8 H 3.404683 2.477205 0.000000 9 H 2.155709 4.300775 2.490818 0.000000 10 H 1.088833 4.964036 4.301147 2.476086 0.000000 11 C 3.838301 2.651922 4.635277 5.399414 4.725972 12 H 4.522113 2.603674 4.810360 5.886852 5.453164 13 H 4.413536 2.817394 4.908578 5.849738 5.305937 14 C 2.483799 4.703147 5.390239 4.639189 2.669689 15 H 2.937852 5.195712 5.840087 5.003637 2.987263 16 H 2.644591 5.494358 5.856970 4.701882 2.430913 17 O 4.304080 4.047079 5.851421 6.192442 4.958449 18 S 4.061402 5.052735 6.399218 6.153137 4.405688 19 O 4.376926 5.149277 6.453218 6.294008 4.746309 11 12 13 14 15 11 C 0.000000 12 H 1.111080 0.000000 13 H 1.111929 1.814012 0.000000 14 C 3.051984 3.893563 3.699651 0.000000 15 H 3.544833 4.149899 4.388562 1.109585 0.000000 16 H 4.022418 4.939571 4.511341 1.108125 1.773378 17 O 1.427160 1.985225 2.060582 2.634673 2.942165 18 S 2.670181 3.548775 3.009756 1.822970 2.401179 19 O 3.066227 4.102545 2.884463 2.660736 3.568202 16 17 18 19 16 H 0.000000 17 O 3.615034 0.000000 18 S 2.416864 1.687311 0.000000 19 O 2.877892 2.581343 1.463985 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 -0.559117 -0.652358 0.244138 2 6 0 -0.662808 0.741176 0.100227 3 6 0 -1.918041 1.319788 -0.159528 4 6 0 -3.059572 0.528518 -0.272011 5 6 0 -2.958049 -0.860474 -0.129164 6 6 0 -1.718842 -1.443711 0.126616 7 1 0 -2.000099 2.400205 -0.276613 8 1 0 -4.025651 0.987653 -0.472523 9 1 0 -3.846150 -1.483805 -0.219845 10 1 0 -1.645851 -2.524761 0.234134 11 6 0 0.512422 1.679122 0.170565 12 1 0 0.330792 2.516634 0.877731 13 1 0 0.743656 2.090124 -0.836408 14 6 0 0.727516 -1.342270 0.544111 15 1 0 0.801064 -1.536569 1.634073 16 1 0 0.770496 -2.333198 0.049990 17 8 0 1.707795 1.098817 0.691251 18 16 0 2.201768 -0.385737 0.059502 19 8 0 2.225006 -0.319221 -1.402787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488034 0.7369322 0.6156002 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1220177699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 3\EndoOPTminimumpm6.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=1902639. 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) = -0.780082547135E-01 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06582 -1.00318 -0.98079 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092846 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158016 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201222 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852359 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850819 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847929 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019422 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844786 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 0.852891 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606972 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805158 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807134 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572264 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784079 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691572 Mulliken charges: 1 1 C 0.103058 2 C -0.092846 3 C -0.142145 4 C -0.158016 5 C -0.119042 6 C -0.201222 7 H 0.147641 8 H 0.149181 9 H 0.145599 10 H 0.152071 11 C -0.019422 12 H 0.155214 13 H 0.147109 14 C -0.606972 15 H 0.194842 16 H 0.192866 17 O -0.572264 18 S 1.215921 19 O -0.691572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103058 2 C -0.092846 3 C 0.005495 4 C -0.008835 5 C 0.026557 6 C -0.049151 11 C 0.282900 14 C -0.219264 17 O -0.572264 18 S 1.215921 19 O -0.691572 APT charges: 1 1 C 0.192387 2 C -0.109834 3 C -0.124403 4 C -0.241847 5 C -0.133470 6 C -0.242691 7 H 0.170480 8 H 0.188374 9 H 0.180704 10 H 0.178503 11 C 0.083911 12 H 0.131712 13 H 0.113372 14 C -0.813819 15 H 0.200763 16 H 0.217864 17 O -0.781159 18 S 1.564340 19 O -0.775175 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.192387 2 C -0.109834 3 C 0.046077 4 C -0.053473 5 C 0.047234 6 C -0.064188 11 C 0.328995 14 C -0.395192 17 O -0.781159 18 S 1.564340 19 O -0.775175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4424 Y= -0.9231 Z= 2.6675 Tot= 3.1699 N-N= 3.431220177699D+02 E-N=-6.145748166645D+02 KE=-3.440779542290D+01 Exact polarizability: 119.846 0.596 102.529 1.173 -0.671 50.091 Approx polarizability: 87.925 -0.840 93.853 2.993 -0.602 44.292 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 --- -0.4378 -0.2513 -0.0783 0.7785 1.3769 1.9477 Low frequencies --- 28.0427 97.2568 141.3758 Diagonal vibrational polarizability: 183.4385850 48.7050753 58.5235222 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 -- 28.0423 97.2568 141.3758 Red. masses -- 4.1179 5.3614 2.9715 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7025 9.0708 11.3990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.09 -0.01 0.03 -0.05 -0.03 0.01 0.03 2 6 -0.02 -0.01 -0.09 -0.05 0.04 0.08 -0.03 0.01 0.02 3 6 -0.04 0.01 0.03 -0.09 0.03 0.24 -0.02 -0.01 -0.09 4 6 -0.06 0.03 0.14 -0.06 0.00 0.14 -0.02 -0.01 -0.09 5 6 -0.07 0.03 0.13 0.01 -0.02 -0.14 -0.04 0.00 0.07 6 6 -0.05 0.01 0.02 0.04 -0.01 -0.22 -0.04 0.02 0.12 7 1 -0.03 0.01 0.03 -0.14 0.05 0.42 -0.01 -0.02 -0.18 8 1 -0.07 0.04 0.22 -0.09 0.00 0.27 0.00 -0.02 -0.19 9 1 -0.09 0.04 0.22 0.05 -0.05 -0.28 -0.05 0.01 0.15 10 1 -0.06 0.01 0.02 0.09 -0.02 -0.41 -0.05 0.03 0.21 11 6 0.00 -0.04 -0.19 -0.06 0.05 -0.01 -0.08 0.05 0.22 12 1 -0.01 0.11 -0.37 0.00 0.03 0.04 -0.10 -0.19 0.50 13 1 0.09 -0.24 -0.26 -0.20 0.10 -0.02 -0.17 0.39 0.34 14 6 -0.02 -0.06 -0.21 -0.01 0.07 0.06 -0.01 -0.01 -0.11 15 1 -0.07 -0.31 -0.25 -0.07 0.17 0.08 0.04 -0.16 -0.14 16 1 -0.01 0.05 -0.43 0.02 0.02 0.16 -0.03 0.06 -0.25 17 8 -0.08 -0.01 0.02 0.03 0.10 -0.19 0.02 0.01 -0.06 18 16 0.03 0.00 0.08 0.01 0.02 0.03 0.01 0.02 -0.03 19 8 0.25 0.06 0.08 0.14 -0.29 0.03 0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.4975 254.8409 294.4200 Red. masses -- 3.1025 3.3805 7.3331 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3589 3.3146 19.6009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.18 -0.05 0.02 0.02 -0.08 -0.19 0.01 2 6 -0.04 0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 0.02 3 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 0.12 -0.07 -0.01 4 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 0.02 0.07 0.02 5 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 6 6 -0.04 0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 -0.05 7 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 0.24 -0.06 -0.05 8 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 0.07 0.19 0.06 9 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 0.01 10 1 -0.07 0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 -0.12 11 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 -0.07 0.02 12 1 0.11 0.15 -0.27 0.04 -0.05 0.02 -0.08 -0.23 0.21 13 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 -0.29 0.16 0.05 14 6 0.00 -0.03 -0.04 -0.02 0.13 0.16 -0.04 -0.08 0.09 15 1 0.11 -0.22 -0.09 0.03 0.61 0.26 -0.04 0.01 0.10 16 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 0.06 -0.11 0.17 17 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 0.23 0.18 -0.32 18 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 -0.03 -0.03 0.07 19 8 0.06 0.05 -0.02 0.22 0.13 -0.06 0.03 0.28 0.09 7 8 9 A A A Frequencies -- 338.9802 393.0063 410.0966 Red. masses -- 5.8831 9.0016 2.4857 Frc consts -- 0.3983 0.8192 0.2463 IR Inten -- 20.3549 26.2901 12.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.22 -0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 2 6 -0.01 0.21 -0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 3 6 -0.11 0.02 -0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 4 6 -0.02 -0.14 0.01 0.20 0.05 0.11 -0.03 0.00 0.03 5 6 0.09 -0.14 0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 6 6 0.15 0.05 0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 7 1 -0.28 0.01 -0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 8 1 -0.08 -0.26 0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 9 1 0.16 -0.24 0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 10 1 0.32 0.06 0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 11 6 0.07 0.13 0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 12 1 0.20 0.02 0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 13 1 0.04 0.26 0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 14 6 -0.10 0.00 -0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 15 1 -0.18 -0.19 -0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 16 1 -0.26 0.04 -0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 17 8 0.10 -0.02 -0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 18 16 -0.07 -0.19 0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 19 8 -0.02 0.16 0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0475 454.8169 568.7216 Red. masses -- 6.2538 2.7002 6.2527 Frc consts -- 0.7038 0.3291 1.1916 IR Inten -- 21.7442 1.4290 1.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.12 -0.06 0.02 0.13 -0.18 0.00 -0.05 2 6 -0.11 -0.05 -0.06 0.04 0.00 -0.12 -0.14 -0.01 0.03 3 6 -0.07 0.07 -0.06 0.01 -0.04 -0.09 0.04 0.29 -0.06 4 6 -0.10 0.14 0.07 -0.05 -0.02 0.19 0.25 0.03 0.08 5 6 0.11 0.14 -0.08 -0.02 -0.05 -0.19 0.22 -0.02 0.00 6 6 0.08 0.10 0.03 -0.06 0.01 0.08 0.03 -0.31 0.07 7 1 0.05 0.07 -0.12 0.00 -0.06 -0.23 0.06 0.26 -0.17 8 1 -0.15 0.09 0.24 -0.10 0.04 0.56 0.14 -0.14 0.14 9 1 0.17 0.06 -0.25 0.04 -0.08 -0.57 0.09 0.17 -0.13 10 1 -0.02 0.09 0.02 -0.04 0.02 0.19 0.05 -0.28 0.11 11 6 -0.21 -0.03 -0.02 0.06 -0.01 0.00 -0.08 -0.16 0.02 12 1 -0.16 -0.22 0.25 -0.02 -0.08 0.07 -0.02 -0.15 0.03 13 1 -0.28 0.24 0.08 0.14 0.09 0.07 -0.14 -0.18 -0.01 14 6 0.16 -0.11 0.05 -0.03 0.03 0.00 -0.10 0.21 -0.10 15 1 0.19 -0.27 0.01 0.06 -0.13 -0.04 -0.16 0.22 -0.09 16 1 0.08 -0.04 -0.09 -0.07 0.10 -0.16 -0.06 0.21 -0.12 17 8 -0.22 -0.13 -0.17 0.07 0.01 0.05 -0.01 -0.06 -0.06 18 16 0.16 -0.06 0.04 0.00 0.02 -0.01 0.01 0.01 0.03 19 8 -0.09 0.07 0.04 0.01 -0.01 -0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.9071 639.1954 663.1940 Red. masses -- 6.2143 3.4218 5.8201 Frc consts -- 1.3799 0.8237 1.5082 IR Inten -- 36.0480 26.2833 68.1646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.09 -0.03 0.03 0.19 0.08 0.00 -0.19 2 6 0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 0.04 0.19 3 6 0.18 -0.07 0.07 -0.05 0.05 0.07 0.02 -0.07 -0.05 4 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 -0.05 -0.02 0.05 5 6 -0.20 -0.12 0.01 0.02 0.01 0.08 -0.02 0.00 -0.06 6 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 0.02 0.10 0.06 7 1 0.07 -0.08 0.04 -0.10 0.07 0.39 0.05 -0.09 -0.32 8 1 0.30 0.09 -0.10 -0.02 -0.06 -0.20 -0.04 0.04 0.13 9 1 -0.28 0.02 -0.01 0.00 0.01 0.22 0.05 -0.09 -0.12 10 1 -0.02 -0.05 -0.24 0.09 -0.04 -0.36 -0.01 0.12 0.34 11 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 0.08 -0.08 0.03 12 1 0.13 0.07 0.18 0.00 -0.32 0.19 0.46 -0.01 0.02 13 1 0.03 0.48 0.05 0.19 0.14 0.10 0.03 -0.23 -0.06 14 6 -0.08 0.08 -0.01 -0.03 0.00 0.10 0.01 -0.03 -0.02 15 1 -0.05 0.07 -0.02 0.11 -0.34 0.00 -0.13 0.21 0.04 16 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 0.17 -0.10 0.20 17 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 0.03 -0.32 -0.17 18 16 0.13 0.02 0.02 -0.05 0.10 0.01 -0.09 0.18 0.05 19 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.05 16 17 18 A A A Frequencies -- 746.9309 792.7621 828.0809 Red. masses -- 4.9284 1.2674 4.5992 Frc consts -- 1.6200 0.4693 1.8581 IR Inten -- 22.7450 47.8341 13.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 2 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 3 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 4 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 5 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 6 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 7 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 8 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 9 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 10 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 11 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 12 1 -0.11 -0.15 0.08 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 13 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 14 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 15 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 16 1 0.22 0.32 -0.16 -0.01 -0.15 0.17 -0.02 0.04 -0.07 17 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 18 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 19 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8300 873.4645 897.5043 Red. masses -- 1.9681 2.7174 1.4065 Frc consts -- 0.8473 1.2215 0.6675 IR Inten -- 41.3052 16.6090 10.1416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 -0.01 0.01 0.05 2 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 3 6 0.02 -0.10 0.05 -0.06 0.15 0.02 -0.02 0.01 0.09 4 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 0.03 5 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 0.02 -0.01 -0.06 6 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 0.02 0.01 -0.09 7 1 0.16 -0.12 -0.26 -0.11 0.10 -0.32 0.09 -0.05 -0.53 8 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 0.03 -0.02 -0.18 9 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 -0.05 0.02 0.43 10 1 0.00 0.02 0.20 -0.19 -0.07 0.25 -0.06 0.06 0.51 11 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 -0.06 12 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 -0.11 -0.19 0.12 13 1 -0.04 0.00 0.00 0.12 0.08 0.01 0.04 0.19 0.05 14 6 -0.10 0.10 0.15 0.22 0.03 0.11 -0.02 -0.02 -0.05 15 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 0.12 0.18 -0.02 16 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 -0.12 -0.10 0.11 17 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 18 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 19 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8501 971.1650 984.4300 Red. masses -- 1.6088 1.7347 1.7161 Frc consts -- 0.8444 0.9640 0.9799 IR Inten -- 2.2869 8.7299 0.4711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 2 6 -0.02 0.01 0.08 -0.02 0.01 0.12 0.01 0.00 -0.06 3 6 -0.02 0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 4 6 0.02 -0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 -0.15 5 6 0.00 -0.01 -0.04 -0.02 0.00 0.10 -0.02 0.01 0.13 6 6 -0.02 0.01 0.10 0.01 -0.01 -0.09 0.01 -0.01 -0.07 7 1 0.03 -0.01 -0.29 -0.08 0.05 0.43 0.08 -0.05 -0.43 8 1 -0.09 0.03 0.50 -0.02 -0.02 0.01 -0.09 0.06 0.58 9 1 -0.04 0.01 0.19 0.08 -0.05 -0.47 0.09 -0.04 -0.52 10 1 0.08 -0.04 -0.47 -0.06 0.04 0.41 -0.04 0.02 0.25 11 6 0.04 -0.03 -0.11 0.05 -0.04 -0.13 -0.02 0.01 0.05 12 1 -0.12 -0.29 0.22 -0.10 -0.33 0.25 0.03 0.12 -0.09 13 1 0.05 0.35 0.08 0.01 0.38 0.08 0.01 -0.14 -0.03 14 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 -0.10 0.02 0.04 0.01 0.00 0.06 0.02 -0.01 16 1 0.15 0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 17 8 0.00 0.01 0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 18 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1057.9697 1070.2347 1092.8433 Red. masses -- 2.3378 5.3174 1.7073 Frc consts -- 1.5417 3.5884 1.2014 IR Inten -- 94.5197 125.0933 40.1112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 2 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 3 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 4 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 5 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 6 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 7 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 8 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.01 9 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 10 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 11 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 12 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 13 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 14 6 0.00 -0.01 -0.06 0.06 0.00 -0.04 -0.01 0.01 0.03 15 1 -0.66 0.12 0.05 -0.15 0.10 0.02 0.71 -0.06 -0.04 16 1 0.58 -0.05 0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 17 8 0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 18 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 19 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.4904 1151.5050 1155.3941 Red. masses -- 5.7765 1.2209 1.3540 Frc consts -- 4.2274 0.9538 1.0650 IR Inten -- 37.1432 4.8686 4.0786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.00 -0.01 0.04 -0.01 -0.02 0.00 -0.01 2 6 0.10 0.10 -0.04 0.01 0.06 0.03 -0.03 0.01 0.01 3 6 -0.01 0.00 0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 4 6 -0.09 0.05 -0.02 0.01 0.00 0.00 -0.08 0.05 -0.02 5 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 -0.01 6 6 -0.02 -0.11 0.01 0.00 -0.04 0.00 0.05 -0.05 0.01 7 1 0.07 0.01 -0.03 -0.28 -0.07 -0.01 0.39 0.09 0.06 8 1 -0.07 0.07 -0.02 0.08 0.15 0.00 0.16 0.52 -0.02 9 1 -0.08 0.05 -0.02 -0.18 0.30 -0.06 0.17 -0.40 0.06 10 1 0.24 -0.07 0.05 0.03 -0.03 0.02 0.48 -0.02 0.08 11 6 0.33 -0.26 0.15 0.00 -0.04 0.03 -0.02 0.02 0.00 12 1 0.61 -0.10 0.18 -0.58 0.00 -0.17 -0.16 0.01 -0.04 13 1 -0.26 -0.10 0.00 0.59 -0.07 0.14 0.19 -0.01 0.04 14 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 0.01 15 1 -0.05 -0.05 0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 16 1 0.03 -0.10 0.12 -0.01 -0.05 0.07 0.02 0.00 -0.01 17 8 -0.28 0.18 -0.09 -0.01 0.00 -0.05 0.01 -0.01 -0.01 18 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4977 1204.3999 1235.0007 Red. masses -- 1.3674 1.1581 1.1518 Frc consts -- 1.0888 0.9897 1.0350 IR Inten -- 22.1950 39.4088 44.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 0.01 0.01 2 6 -0.02 0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 3 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 -0.01 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 5 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 6 6 0.02 -0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 7 1 -0.26 -0.09 -0.05 -0.05 -0.01 -0.01 -0.28 -0.01 -0.04 8 1 0.24 0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 9 1 -0.26 0.38 -0.08 -0.06 0.12 -0.02 0.14 -0.21 0.04 10 1 0.27 -0.03 0.05 0.26 0.04 0.02 -0.35 -0.05 -0.05 11 6 -0.07 -0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 0.01 12 1 0.29 -0.07 0.13 -0.03 0.01 -0.02 0.01 0.05 -0.07 13 1 -0.42 0.00 -0.11 0.02 0.01 0.01 -0.04 0.08 0.03 14 6 0.03 -0.02 0.00 -0.07 -0.07 0.04 0.04 -0.04 0.02 15 1 -0.02 -0.05 0.00 0.40 0.48 0.08 -0.24 0.42 0.12 16 1 0.10 -0.04 0.06 0.45 0.22 -0.46 -0.27 0.16 -0.39 17 8 0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7007 1245.3219 1275.8143 Red. masses -- 1.1662 1.2195 1.4360 Frc consts -- 1.0611 1.1143 1.3772 IR Inten -- 19.1795 4.0734 45.6626 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.01 -0.03 0.03 -0.01 0.06 0.01 0.01 2 6 -0.06 -0.02 0.00 0.06 0.01 0.01 -0.07 -0.04 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.03 -0.01 4 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 0.01 5 6 -0.03 0.00 -0.01 0.03 -0.01 0.01 0.05 -0.04 0.01 6 6 0.05 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 7 1 0.27 0.02 0.04 -0.29 -0.03 -0.05 0.20 -0.01 0.04 8 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 9 1 -0.24 0.32 -0.07 0.21 -0.28 0.06 -0.02 0.06 -0.01 10 1 0.14 0.01 0.02 -0.02 0.00 0.00 -0.32 0.00 -0.05 11 6 -0.01 -0.05 0.00 -0.03 -0.07 0.01 0.00 0.01 0.00 12 1 0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 -0.01 0.14 13 1 0.14 0.48 0.25 -0.18 0.47 0.18 0.48 -0.03 0.10 14 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.10 0.02 -0.02 15 1 -0.17 0.11 0.03 0.20 -0.21 -0.06 0.24 -0.11 -0.05 16 1 -0.25 0.04 -0.11 0.27 -0.08 0.21 0.35 -0.03 0.12 17 8 0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.0997 1304.2897 1347.7760 Red. masses -- 2.0773 1.3122 4.2162 Frc consts -- 2.0118 1.3152 4.5124 IR Inten -- 32.9776 16.4593 1.8446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 2 6 0.05 0.16 -0.01 0.04 -0.01 0.01 0.21 0.05 0.03 3 6 0.03 -0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 4 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 6 6 -0.01 -0.06 0.00 -0.05 0.00 -0.01 0.14 -0.11 0.03 7 1 0.65 0.02 0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 8 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 9 1 0.06 -0.10 0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 10 1 -0.60 -0.10 -0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 11 6 -0.14 -0.07 -0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 12 1 0.09 -0.04 0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 13 1 0.05 0.01 0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 14 6 0.09 -0.07 0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 15 1 -0.01 0.10 0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 16 1 0.09 0.01 -0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 17 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.01 0.00 18 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8746 1535.3253 1645.0784 Red. masses -- 4.6885 4.9082 10.3973 Frc consts -- 6.0334 6.8166 16.5785 IR Inten -- 18.4896 35.5375 0.9740 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.11 0.03 -0.23 0.16 -0.05 0.17 0.44 -0.01 2 6 -0.26 0.05 -0.05 -0.17 -0.19 -0.01 -0.11 -0.32 0.01 3 6 0.06 -0.17 0.03 0.20 -0.04 0.04 0.34 0.19 0.04 4 6 0.17 0.17 0.01 -0.04 0.22 -0.03 -0.26 -0.40 -0.01 5 6 -0.20 0.12 -0.04 0.00 -0.23 0.02 0.08 0.20 -0.01 6 6 -0.01 -0.18 0.02 0.20 0.08 0.03 -0.26 -0.13 -0.03 7 1 -0.09 -0.15 0.00 -0.48 -0.09 -0.07 -0.18 0.07 -0.03 8 1 -0.17 -0.52 0.02 -0.18 -0.15 -0.02 0.03 0.14 -0.01 9 1 0.22 -0.47 0.08 -0.21 0.14 -0.05 0.07 0.06 0.01 10 1 0.05 -0.14 0.02 -0.49 0.01 -0.08 0.02 -0.04 0.01 11 6 0.07 0.01 0.01 0.04 0.05 0.00 0.02 0.04 0.00 12 1 -0.07 0.02 -0.05 0.11 0.05 -0.02 0.12 0.04 -0.03 13 1 -0.06 0.04 0.01 0.08 0.06 0.04 0.08 0.05 0.06 14 6 -0.08 0.00 -0.01 0.07 -0.05 0.02 0.00 -0.03 0.00 15 1 0.03 0.04 0.00 0.07 -0.03 -0.01 0.07 0.01 0.00 16 1 0.12 0.00 0.00 0.09 -0.02 0.03 0.20 -0.01 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6431 2647.9574 2663.5374 Red. masses -- 10.6764 1.0840 1.0861 Frc consts -- 17.0767 4.4782 4.5397 IR Inten -- 16.6974 51.2270 102.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.26 0.35 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.16 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.41 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 -0.03 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.14 -0.02 -0.01 -0.09 0.45 0.33 0.00 0.00 0.00 13 1 -0.10 -0.01 -0.02 -0.17 -0.34 0.73 0.00 0.00 0.01 14 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 15 1 -0.06 0.02 0.03 0.00 0.00 -0.01 0.06 -0.16 0.71 16 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 0.27 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6009 2732.1597 2747.7564 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6096 4.7578 IR Inten -- 65.5764 102.8012 26.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 7 1 0.00 -0.05 0.01 0.00 -0.01 0.00 -0.05 0.61 -0.07 8 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 0.09 9 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 10 1 0.00 0.00 0.00 -0.01 0.11 -0.01 -0.02 0.35 -0.04 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.15 0.62 0.51 -0.01 0.03 0.02 0.00 0.02 0.02 13 1 0.12 0.20 -0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 14 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 -0.03 0.05 -0.11 0.67 0.00 0.00 -0.03 16 1 0.00 0.03 0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4867 2757.7616 2767.2902 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2848 206.0465 130.5723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 4 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 5 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 6 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 7 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 8 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 9 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 10 1 0.03 -0.43 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 16 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.881942448.992332931.67753 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02609 Z -0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14880 0.73693 0.61560 Zero-point vibrational energy 355782.7 (Joules/Mol) 85.03411 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.35 139.93 203.41 324.44 366.66 (Kelvin) 423.60 487.72 565.45 590.04 628.81 654.38 818.26 883.27 919.66 954.19 1074.67 1140.61 1191.42 1229.91 1256.72 1291.31 1357.99 1397.29 1416.37 1522.18 1539.83 1572.36 1603.50 1656.76 1662.35 1672.57 1732.86 1776.89 1787.97 1791.74 1835.61 1844.65 1876.58 1939.15 2126.33 2208.99 2366.90 2370.59 3809.82 3832.23 3901.38 3930.96 3953.40 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145010 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099711 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067946 Sum of electronic and thermal Free Energies= 0.021703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.995 36.592 97.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.884 Vibration 1 0.593 1.984 5.963 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136832D-45 -45.863812 -105.605330 Total V=0 0.292785D+17 16.466549 37.915631 Vib (Bot) 0.181830D-59 -59.740333 -137.557201 Vib (Bot) 1 0.738410D+01 0.868298 1.999329 Vib (Bot) 2 0.211127D+01 0.324543 0.747288 Vib (Bot) 3 0.143773D+01 0.157677 0.363064 Vib (Bot) 4 0.875145D+00 -0.057920 -0.133365 Vib (Bot) 5 0.764087D+00 -0.116857 -0.269074 Vib (Bot) 6 0.647951D+00 -0.188458 -0.433940 Vib (Bot) 7 0.548128D+00 -0.261118 -0.601246 Vib (Bot) 8 0.455830D+00 -0.341197 -0.785636 Vib (Bot) 9 0.431385D+00 -0.365135 -0.840755 Vib (Bot) 10 0.396471D+00 -0.401789 -0.925152 Vib (Bot) 11 0.375569D+00 -0.425310 -0.979313 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239743D+00 -0.620253 -1.428186 Vib (V=0) 0.389070D+03 2.590028 5.963759 Vib (V=0) 1 0.790101D+01 0.897683 2.066991 Vib (V=0) 2 0.266967D+01 0.426457 0.981953 Vib (V=0) 3 0.202219D+01 0.305822 0.704181 Vib (V=0) 4 0.150791D+01 0.178375 0.410724 Vib (V=0) 5 0.141314D+01 0.150186 0.345816 Vib (V=0) 6 0.131844D+01 0.120060 0.276448 Vib (V=0) 7 0.124192D+01 0.094093 0.216658 Vib (V=0) 8 0.117660D+01 0.070627 0.162625 Vib (V=0) 9 0.116037D+01 0.064598 0.148742 Vib (V=0) 10 0.113811D+01 0.056186 0.129372 Vib (V=0) 11 0.112534D+01 0.051284 0.118087 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023049 0.053072 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879037D+06 5.944007 13.686583 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014633 -0.000009863 -0.000003366 2 6 -0.000029798 -0.000003168 -0.000015089 3 6 0.000000697 -0.000000519 -0.000004949 4 6 0.000004644 0.000000502 0.000000776 5 6 -0.000000621 0.000003431 0.000002867 6 6 0.000001157 0.000001141 0.000002561 7 1 -0.000000464 0.000000719 0.000000049 8 1 -0.000000424 -0.000000491 -0.000000403 9 1 -0.000000031 -0.000000401 -0.000000526 10 1 -0.000000796 -0.000000527 -0.000000014 11 6 0.000003259 -0.000001623 0.000017714 12 1 -0.000006681 -0.000004360 -0.000005815 13 1 -0.000002500 0.000000614 0.000004091 14 6 0.000001363 -0.000015701 0.000000924 15 1 0.000001110 0.000000733 0.000007004 16 1 0.000001946 0.000004699 -0.000013497 17 8 0.000008871 0.000014493 0.000006838 18 16 0.000009180 0.000007985 -0.000003037 19 8 -0.000005544 0.000002335 0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029798 RMS 0.000007289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019577 RMS 0.000004620 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03424 0.03739 0.04383 0.04580 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09103 Eigenvalues --- 0.09384 0.10662 0.10921 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16694 0.19256 0.20706 0.24242 0.24997 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35811 0.37865 0.40879 Eigenvalues --- 0.48203 0.49702 0.52472 0.53129 0.53994 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 75.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033981 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65464 -0.00002 0.00000 -0.00006 -0.00006 2.65458 R2 2.66244 0.00000 0.00000 0.00004 0.00004 2.66248 R3 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R4 2.65765 0.00000 0.00000 0.00004 0.00004 2.65769 R5 2.84456 -0.00002 0.00000 -0.00005 -0.00005 2.84451 R6 2.63334 0.00000 0.00000 -0.00002 -0.00002 2.63332 R7 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R8 2.64562 0.00000 0.00000 0.00003 0.00003 2.64565 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.63291 0.00000 0.00000 -0.00002 -0.00002 2.63290 R11 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R13 2.09964 0.00000 0.00000 -0.00001 -0.00001 2.09963 R14 2.10124 0.00000 0.00000 -0.00001 -0.00001 2.10124 R15 2.69694 -0.00002 0.00000 -0.00004 -0.00004 2.69690 R16 2.09681 0.00000 0.00000 -0.00002 -0.00002 2.09679 R17 2.09405 0.00000 0.00000 0.00004 0.00004 2.09409 R18 3.44491 -0.00001 0.00000 -0.00001 -0.00001 3.44490 R19 3.18856 0.00000 0.00000 -0.00008 -0.00008 3.18848 R20 2.76653 0.00000 0.00000 0.00001 0.00001 2.76654 A1 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A2 2.14543 0.00000 0.00000 0.00005 0.00005 2.14548 A3 2.05712 0.00000 0.00000 -0.00004 -0.00004 2.05707 A4 2.08625 0.00000 0.00000 0.00000 0.00000 2.08626 A5 2.16000 0.00001 0.00000 0.00006 0.00006 2.16006 A6 2.03656 -0.00001 0.00000 -0.00006 -0.00006 2.03651 A7 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A8 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08852 A9 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A10 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A11 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A12 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A13 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A14 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A15 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A16 2.10866 0.00000 0.00000 0.00001 0.00001 2.10868 A17 2.08777 0.00000 0.00000 -0.00002 -0.00002 2.08774 A18 2.08675 0.00000 0.00000 0.00001 0.00001 2.08676 A19 1.95174 0.00001 0.00000 0.00009 0.00009 1.95183 A20 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A21 2.00163 0.00000 0.00000 -0.00005 -0.00005 2.00158 A22 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A23 1.78361 0.00000 0.00000 -0.00005 -0.00005 1.78357 A24 1.88233 0.00000 0.00000 0.00001 0.00001 1.88234 A25 1.91345 0.00000 0.00000 0.00004 0.00004 1.91348 A26 1.93657 0.00000 0.00000 -0.00012 -0.00012 1.93645 A27 1.98421 0.00000 0.00000 0.00004 0.00004 1.98425 A28 1.85340 0.00000 0.00000 0.00011 0.00011 1.85352 A29 1.87487 0.00001 0.00000 0.00016 0.00016 1.87503 A30 1.89580 -0.00001 0.00000 -0.00021 -0.00021 1.89559 A31 2.05597 0.00000 0.00000 0.00006 0.00006 2.05603 A32 1.69650 0.00000 0.00000 0.00009 0.00009 1.69659 A33 1.87780 -0.00001 0.00000 -0.00013 -0.00013 1.87767 A34 1.91628 0.00001 0.00000 0.00011 0.00011 1.91639 D1 -0.00145 0.00000 0.00000 -0.00019 -0.00019 -0.00164 D2 -3.11303 0.00000 0.00000 -0.00038 -0.00038 -3.11340 D3 -3.12203 0.00000 0.00000 -0.00038 -0.00038 -3.12240 D4 0.04958 0.00000 0.00000 -0.00056 -0.00056 0.04902 D5 0.00002 0.00000 0.00000 0.00011 0.00011 0.00014 D6 3.13858 0.00000 0.00000 0.00010 0.00010 3.13867 D7 3.12166 0.00000 0.00000 0.00029 0.00029 3.12195 D8 -0.02297 0.00000 0.00000 0.00027 0.00027 -0.02270 D9 1.69331 0.00000 0.00000 0.00092 0.00092 1.69423 D10 -2.54819 0.00001 0.00000 0.00100 0.00100 -2.54719 D11 -0.40528 0.00000 0.00000 0.00066 0.00066 -0.40462 D12 -1.42753 0.00000 0.00000 0.00073 0.00073 -1.42680 D13 0.61415 0.00001 0.00000 0.00082 0.00082 0.61497 D14 2.75707 0.00000 0.00000 0.00047 0.00047 2.75754 D15 0.00317 0.00000 0.00000 0.00013 0.00013 0.00330 D16 -3.13616 0.00000 0.00000 0.00010 0.00010 -3.13606 D17 3.11683 0.00000 0.00000 0.00030 0.00030 3.11714 D18 -0.02250 0.00000 0.00000 0.00028 0.00028 -0.02222 D19 -2.25532 0.00000 0.00000 0.00025 0.00025 -2.25507 D20 1.89682 0.00000 0.00000 0.00019 0.00019 1.89702 D21 -0.23506 0.00001 0.00000 0.00023 0.00023 -0.23483 D22 0.91550 0.00000 0.00000 0.00007 0.00007 0.91557 D23 -1.21554 0.00000 0.00000 0.00001 0.00001 -1.21553 D24 2.93576 0.00000 0.00000 0.00004 0.00004 2.93581 D25 -0.00342 0.00000 0.00000 0.00001 0.00001 -0.00340 D26 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D27 3.13592 0.00000 0.00000 0.00004 0.00004 3.13596 D28 -0.00299 0.00000 0.00000 0.00003 0.00003 -0.00297 D29 0.00194 0.00000 0.00000 -0.00009 -0.00009 0.00185 D30 -3.13755 0.00000 0.00000 -0.00007 -0.00007 -3.13762 D31 3.14086 0.00000 0.00000 -0.00008 -0.00008 3.14078 D32 0.00136 0.00000 0.00000 -0.00005 -0.00005 0.00131 D33 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00024 D34 -3.13882 0.00000 0.00000 0.00004 0.00004 -3.13877 D35 3.13923 0.00000 0.00000 0.00000 0.00000 3.13924 D36 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D37 0.84759 0.00000 0.00000 -0.00002 -0.00002 0.84757 D38 2.96284 0.00001 0.00000 0.00003 0.00003 2.96287 D39 -1.30929 0.00000 0.00000 0.00001 0.00001 -1.30928 D40 0.79688 0.00000 0.00000 -0.00042 -0.00042 0.79647 D41 -1.18341 0.00000 0.00000 -0.00054 -0.00054 -1.18395 D42 -1.32334 0.00000 0.00000 -0.00060 -0.00060 -1.32394 D43 2.97955 0.00000 0.00000 -0.00072 -0.00072 2.97883 D44 2.96204 0.00000 0.00000 -0.00071 -0.00071 2.96132 D45 0.98174 -0.00001 0.00000 -0.00083 -0.00083 0.98091 D46 -1.06463 0.00000 0.00000 0.00009 0.00009 -1.06454 D47 0.88433 -0.00001 0.00000 0.00002 0.00002 0.88435 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.619397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5053 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1111 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4272 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R18 R(14,18) 1.823 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2014 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.9241 -DE/DX = 0.0 ! ! A3 A(6,1,14) 117.864 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5334 -DE/DX = 0.0 ! ! A5 A(1,2,11) 123.7591 -DE/DX = 0.0 ! ! A6 A(3,2,11) 116.6866 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8264 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6639 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.5096 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7173 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.1665 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.116 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9037 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0227 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0735 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8175 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.6202 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5621 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.8265 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.5094 -DE/DX = 0.0 ! ! A21 A(2,11,17) 114.6847 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.3759 -DE/DX = 0.0 ! ! A23 A(12,11,17) 102.1934 -DE/DX = 0.0 ! ! A24 A(13,11,17) 107.8495 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.6324 -DE/DX = 0.0 ! ! A26 A(1,14,16) 110.9575 -DE/DX = 0.0 ! ! A27 A(1,14,18) 113.6869 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1922 -DE/DX = 0.0 ! ! A29 A(15,14,18) 107.4222 -DE/DX = 0.0 ! ! A30 A(16,14,18) 108.6213 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.7985 -DE/DX = 0.0 ! ! A32 A(14,18,17) 97.2022 -DE/DX = 0.0 ! ! A33 A(14,18,19) 107.59 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.7946 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0831 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.3633 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.8789 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 2.8409 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0014 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8272 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 178.858 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) -1.3162 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 97.0195 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -146.0008 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) -23.2208 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -81.7914 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 35.1883 -DE/DX = 0.0 ! ! D14 D(6,1,14,18) 157.9683 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.1817 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.6888 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.5814 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -1.2891 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -129.2206 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 108.68 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -13.4679 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 52.4542 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -69.6452 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 168.2068 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.1957 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.9579 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.675 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1714 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.1114 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7685 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9579 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.078 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0151 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.841 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.8648 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0388 -DE/DX = 0.0 ! ! D37 D(2,11,17,18) 48.5633 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 169.7582 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -75.017 -DE/DX = 0.0 ! ! D40 D(1,14,18,17) 45.658 -DE/DX = 0.0 ! ! D41 D(1,14,18,19) -67.8045 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -75.8219 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 170.7156 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 169.7121 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 56.2497 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -60.9988 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 50.6686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|JA1915|03-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-5.7544550186,-0.6961471381,0.1328888392|C,- 4.4947882922,-1.013225312,-0.4019952955|C,-3.3744756876,-0.2437790749, -0.0404340383|C,-3.4981918116,0.8259232409,0.8440338368|C,-4.752854856 7,1.1435319015,1.3778454453|C,-5.8693090209,0.3885283301,1.0246847749| H,-2.3971043927,-0.4847285289,-0.4580862292|H,-2.6239641939,1.41375210 91,1.1169857463|H,-4.8558671094,1.9806360384,2.0664192773|H,-6.8428831 131,0.6420578957,1.4411383489|C,-4.2609860873,-2.1255335275,-1.3888900 7|H,-3.4329170202,-2.7939360717,-1.0694541065|H,-4.0336148269,-1.71174 75285,-2.3956024892|C,-6.9863931764,-1.4748041705,-0.17921379|H,-7.175 2130584,-2.2129637917,0.6274122073|H,-7.875862573,-0.814546871,-0.2082 841311|O,-5.3492050248,-3.0385259543,-1.5267643126|S,-6.8928645147,-2. 3949194659,-1.7501561166|O,-6.8685668815,-1.4139989805,-2.8366441969|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=2.432e-009|RMSF= 7.289e-006|ZeroPoint=0.1355105|Thermal=0.1450105|Dipole=-0.0186625,-0. 2486353,1.2219376|DipoleDeriv=0.3763275,0.3525803,0.2978485,0.1935524, 0.1669999,0.0058269,0.0720989,-0.11209,0.0338337,-0.2495893,-0.2273081 ,-0.1279074,-0.0730977,-0.0739067,0.0304118,0.0065536,0.0649833,-0.006 0061,-0.1684725,0.073213,0.0609347,0.049868,-0.0817353,0.0358833,0.045 8907,0.0389335,-0.1230014,-0.2376155,-0.0112486,-0.0025048,-0.0612844, -0.2607409,-0.0585242,-0.0412455,-0.0657635,-0.2271852,-0.0519895,-0.0 677639,-0.0686348,0.0159955,-0.1919174,-0.0712015,-0.0003226,-0.040575 7,-0.1565045,-0.3113261,0.0279631,0.0305846,-0.0682136,-0.2019088,0.01 24468,-0.0264264,0.0121289,-0.2148375,0.2620539,-0.0340241,-0.0481585, -0.0372383,0.1092729,-0.0214166,-0.0591914,-0.0234351,0.1401128,0.2377 436,0.1037588,0.0715269,0.0940302,0.1841078,0.0061816,0.0556043,-0.001 9022,0.1432719,0.0798726,-0.026718,-0.0085451,-0.0144304,0.2452318,0.0 865134,0.0029618,0.0813783,0.2170077,0.2327796,-0.0638101,-0.0763981,- 0.0531485,0.133268,-0.0035959,-0.0612336,-0.0071061,0.1694603,0.076399 7,0.3858923,0.1260443,0.5179146,0.1750934,0.2613576,0.0383,0.1429531,0 .0002386,0.104712,-0.0904123,-0.0195992,-0.1723385,0.1625433,-0.036449 3,0.0075886,-0.0324478,0.1278815,0.0969852,-0.0454419,-0.049897,-0.008 911,0.0581538,-0.0688192,-0.0655403,-0.0104763,0.1849773,-0.7818899,-0 .231574,-0.1342499,-0.0207108,-0.7296716,-0.0691023,0.091477,0.0038964 ,-0.9298941,0.2017872,0.0149607,-0.0117582,0.0176639,0.1665266,-0.1281 84,-0.0666134,-0.0694849,0.233975,0.2780318,-0.0363701,-0.0599581,-0.0 462933,0.2196229,0.0328794,-0.0233392,-0.0452039,0.1559365,-1.0565467, 0.0636501,-0.1277571,-0.2487195,-0.6841048,-0.1227756,-0.1935436,-0.03 15345,-0.6028243,1.5404327,-0.0503432,0.1245123,-0.3988806,1.2564543,- 0.3109191,0.6885465,0.3533169,1.8961333,-0.6296496,-0.1370308,0.023960 6,0.3142483,-0.6532491,0.4194809,-0.4715659,-0.2576576,-1.0426278|Pola r=106.2164767,6.5183975,84.888926,3.5308514,32.9481386,81.3609099|Hype rPolar=-47.4377486,116.8986591,44.8745457,-12.4084019,22.6848968,23.27 16595,26.9664974,11.387023,-70.6711552,14.4804654|PG=C01 [X(C8H8O2S1)] |NImag=0||0.67366832,0.06687641,0.46950217,-0.06766429,0.22563872,0.35 742462,-0.26051508,-0.00681498,0.03896269,0.64933423,0.08922387,-0.091 91572,-0.04235528,0.04418617,0.47209948,0.11606570,-0.02021735,-0.1061 8968,-0.07831636,0.24427805,0.37812173,-0.08576623,0.01680132,0.033702 41,-0.22744747,-0.14061120,-0.07528553,0.58646147,-0.06603993,0.057737 48,0.05714179,-0.04585333,-0.14011145,-0.05003037,0.05618974,0.4689257 6,-0.03249080,0.03826732,0.04233576,-0.00020559,-0.02901923,-0.0874018 5,-0.05573725,0.25055613,0.35534592,-0.04192566,0.03687518,0.03797301, 0.06554781,-0.00712811,-0.01947901,-0.09620039,-0.03910450,-0.02351563 ,0.61055415,0.03549809,-0.04243176,-0.03916086,-0.09051371,-0.04642609 ,-0.02121806,0.06262916,-0.22377317,-0.14249451,0.03726725,0.45428094, 0.03708299,-0.03962140,-0.04316618,-0.08595366,-0.03979171,-0.00719299 ,0.05759158,-0.11925761,-0.17308877,-0.07554057,0.24286302,0.35146200, 0.06370491,-0.09292394,-0.08724068,-0.11252393,-0.02143477,0.00743708, 0.03477275,0.11722570,0.08667204,-0.27188767,-0.01007263,0.03793628,0. 64489365,-0.00882327,-0.04528669,-0.03788507,-0.01935143,-0.00935941,- 0.00060729,0.03256954,0.00080803,-0.01192610,0.09305432,-0.09564555,-0 .04491519,0.06298778,0.43985132,-0.02026765,-0.01881447,-0.00586077,0. 00916435,-0.00043605,-0.00523681,0.01951531,-0.03064224,-0.02261491,0. 12050014,-0.02181881,-0.10955455,-0.06206864,0.22373000,0.33371563,-0. 09252351,0.06254248,0.05542906,0.03561301,0.03176827,0.01879507,-0.026 78239,-0.03480592,-0.02229974,-0.09044237,0.01718384,0.03555578,-0.246 38706,-0.15753136,-0.08498364,0.61820801,-0.03301172,-0.19955058,-0.10 061494,0.11249611,0.00081648,-0.02849309,-0.03322738,-0.06815500,-0.04 407075,-0.06671439,0.05944919,0.05725450,-0.05577081,-0.15446529,-0.05 983738,0.07883828,0.45312722,-0.02121017,-0.12156886,-0.15779252,0.083 54594,-0.00994521,-0.02185697,-0.02119340,-0.04465500,-0.03353236,-0.0 3197410,0.03858038,0.04445229,-0.00336533,-0.03678556,-0.09272880,-0.0 4322390,0.23200340,0.33421889,-0.00166701,-0.00228294,-0.00016311,-0.0 3774874,-0.00519006,0.00571297,-0.18283403,0.03755267,0.06247101,-0.00 666072,0.01012791,0.01094069,0.00028499,-0.00041763,0.00089576,0.00059 084,-0.00002116,-0.00017808,0.22898091,-0.00133179,0.00094380,-0.00319 888,-0.01638416,0.00423474,0.00245761,0.03740399,-0.04583563,-0.011740 15,0.02110289,-0.01070483,-0.01809189,-0.00068485,0.00013266,-0.004200 32,-0.00013457,0.00019943,0.00014002,-0.03900111,0.05447532,0.00046642 ,-0.00296965,0.00277004,-0.00303961,0.00003957,0.00652507,0.06224354,- 0.01186305,-0.06567187,0.01975286,-0.01553168,-0.01111964,0.00067582,- 0.00424371,0.00201474,-0.00024720,0.00005027,0.00021006,-0.07839415,0. 03387314,0.06840079,-0.00009442,0.00001321,0.00013536,0.00047323,-0.00 032872,0.00089294,0.00043210,-0.00776605,-0.00516184,-0.15414268,-0.07 965862,-0.03825613,-0.03919660,-0.01207323,0.00035510,-0.00205613,0.00 049798,0.00202224,0.00084203,0.00047186,-0.00010474,0.19424732,-0.0002 4931,0.00019383,-0.00000998,0.00023359,0.00038553,-0.00416706,-0.01896 314,-0.02195115,-0.01756770,-0.07969993,-0.09094121,-0.02161371,-0.000 89043,0.00557317,0.00018658,0.00029703,0.00177498,-0.00272801,0.000234 87,-0.00091446,0.00027338,0.09835097,0.10641701,-0.00004969,-0.0000773 3,0.00026787,0.00132623,-0.00400040,0.00198287,-0.01410012,-0.02005910 ,-0.00755660,-0.03833582,-0.02166701,-0.05007544,0.00933086,0.00273520 ,0.00559632,0.00180993,-0.00280229,0.00251571,-0.00030050,0.00021606,- 0.00107781,0.04021804,0.04419344,0.04972449,-0.00193447,-0.00152003,0. 00048054,0.00017450,-0.00007293,-0.00004196,-0.00260291,-0.00016226,0. 00162956,-0.01082225,0.02172166,0.02096665,-0.03606637,0.01434427,0.01 008456,-0.00295918,-0.02183012,-0.01545176,-0.00000225,0.00039299,0.00 023954,-0.00044575,0.00065773,0.00036879,0.05498214,-0.00238245,0.0014 4915,-0.00281842,0.00019056,0.00038769,0.00002319,0.00004092,0.0018844 9,-0.00263105,0.01030291,-0.00755201,-0.01290091,0.01448122,-0.1465014 5,-0.08633368,-0.01042469,-0.02021159,-0.01821909,0.00014484,-0.000200 41,0.00009149,0.00042161,0.00003543,0.00084443,-0.01256613,0.17181243, -0.00013076,-0.00311668,0.00331209,0.00011057,0.00013282,0.00026958,0. 00177710,-0.00259049,0.00274096,0.01190859,-0.01543575,-0.00924175,0.0 1015844,-0.08633820,-0.11284604,-0.00639706,-0.01558685,-0.00550594,0. 00003083,0.00004757,-0.00033225,0.00018360,0.00079404,-0.00054553,-0.0 1699169,0.12070041,0.12341590,-0.00450813,0.00996777,0.01026816,-0.000 23065,-0.00031860,0.00092410,0.00071598,0.00003733,-0.00007354,-0.0014 3885,-0.00231825,-0.00032619,-0.03957813,-0.00472322,0.00632353,-0.182 07532,0.03971397,0.06250132,-0.00021748,0.00013773,-0.00002652,-0.0003 9203,0.00007626,0.00007703,-0.00021218,-0.00037294,-0.00054815,0.22829 072,0.02070091,-0.01098510,-0.01799832,-0.00060803,0.00008191,-0.00391 356,-0.00010913,0.00007593,0.00001772,-0.00199831,0.00109119,-0.003097 91,-0.01543405,0.00437050,0.00238086,0.03969336,-0.04687691,-0.0131432 3,0.00013809,-0.00031928,0.00036469,-0.00017679,0.00000862,0.00027864, -0.00061627,-0.00043021,0.00086439,-0.04171344,0.05541219,0.01882903,- 0.01582131,-0.01075587,0.00070359,-0.00392925,0.00182926,-0.00022141,0 .00000729,0.00011493,-0.00000504,-0.00305532,0.00315694,-0.00226080,0. 00001574,0.00613077,0.06251718,-0.01309645,-0.06559199,-0.00002611,0.0 0036926,-0.00051806,-0.00011838,0.00022402,-0.00008812,-0.00074525,0.0 0081043,-0.00053478,-0.07847002,0.03502639,0.06841345,-0.00752290,0.02 183409,0.02070939,-0.06071992,0.02351630,0.02070929,0.00044116,-0.0176 6453,-0.01335651,-0.00224335,-0.00159395,0.00023793,0.00053982,0.00058 565,0.00042524,-0.00304369,-0.00114991,0.00089043,-0.00163114,-0.00124 610,-0.00108191,-0.00002830,-0.00028298,-0.00029523,0.00000794,-0.0001 7619,-0.00032703,0.00016745,0.00047176,0.00019311,0.43642220,0.0169305 8,-0.00777932,-0.01413102,0.02960012,-0.14360660,-0.07835179,-0.013867 15,-0.02613052,-0.02217548,-0.00235690,0.00240079,-0.00128764,0.000786 41,0.00039131,0.00015556,-0.00139146,0.00194621,-0.00290585,-0.0013951 4,-0.00145767,0.00016769,-0.00010441,-0.00027869,-0.00000379,0.0001004 3,-0.00058394,0.00021654,0.00029180,-0.00014174,0.00012134,0.00506334, 0.45817037,0.01511305,-0.01559595,-0.01173093,0.02385507,-0.07632727,- 0.13137768,-0.01038661,-0.02216262,-0.01055823,-0.00027295,-0.00135572 ,0.00393041,0.00064392,-0.00005187,-0.00011219,0.00116467,-0.00232321, 0.00329453,-0.00100985,0.00027563,-0.00096830,-0.00012067,0.00005806,- 0.00021907,-0.00011558,0.00037764,-0.00053547,0.00003431,0.00007917,-0 .00034485,-0.00358951,0.03479162,0.40949509,-0.00002856,-0.00015462,-0 .00008466,-0.00595493,0.01567811,0.00410246,-0.00004049,-0.00029643,-0 .00042141,0.00001650,-0.00023165,0.00023198,-0.00013056,-0.00018495,-0 .00012929,0.00011155,0.00013919,0.00018156,0.00016304,-0.00022829,-0.0 0019861,0.00006562,0.00000777,-0.00000585,-0.00001640,0.00010349,0.000 04354,-0.00004064,-0.00000287,0.00000108,-0.12202760,0.07737988,-0.035 80594,0.17304323,-0.00047365,-0.00115480,-0.00055686,0.01954369,-0.023 01658,-0.00524241,0.00003771,-0.00163033,-0.00086609,-0.00001184,0.000 28507,-0.00002055,0.00010188,0.00004998,0.00001981,0.00016263,0.000256 52,-0.00052939,-0.00043973,-0.00054836,-0.00016519,-0.00004985,-0.0000 1092,0.00001141,0.00001127,-0.00005693,0.00002401,0.00000861,-0.000057 50,-0.00003601,0.08136531,-0.09795905,0.03247143,-0.09406723,0.1222063 1,-0.00048755,-0.00118082,-0.00079114,0.01200349,-0.01447635,0.0027462 1,0.00026123,-0.00090346,-0.00043499,-0.00026987,0.00035867,-0.0001029 1,0.00024482,0.00005913,-0.00001070,0.00017557,0.00007942,-0.00069868, -0.00005810,-0.00026183,0.00024448,0.00002752,-0.00002916,0.00003475,0 .00001203,-0.00004218,0.00006328,-0.00001076,-0.00007691,0.00000019,-0 .03839593,0.03304260,-0.04729671,0.04850139,-0.03044433,0.05425362,0.0 0028624,0.00051643,0.00022405,0.00250606,0.00229894,0.01108193,-0.0005 2226,-0.00061226,-0.00027975,-0.00015060,0.00048484,-0.00000968,0.0002 2042,-0.00007801,-0.00013789,-0.00023921,-0.00008976,-0.00012310,0.000 02972,-0.00026554,-0.00018808,0.00001540,0.00001579,0.00001169,-0.0000 0383,0.00002775,0.00007126,0.00000634,-0.00001023,0.00002894,-0.037502 09,-0.00790826,0.02427553,0.00271221,0.00764000,-0.01285462,0.05391421 ,-0.00049999,-0.00096600,-0.00080644,0.00459379,0.00358785,-0.01842548 ,-0.00012401,-0.00094294,-0.00094937,-0.00014429,-0.00000445,0.0005494 8,0.00028540,-0.00006572,-0.00010963,0.00029786,-0.00067493,0.00040260 ,-0.00005939,0.00008895,-0.00031246,0.00001831,0.00003959,-0.00005281, -0.00002512,0.00011636,-0.00003182,-0.00003687,-0.00000559,-0.00007173 ,-0.00932694,-0.05231176,0.05591851,0.00261015,-0.00533419,0.01551462, 0.02419496,0.07388457,-0.00041618,-0.00021573,-0.00030065,0.00813731,- 0.00768677,-0.03313536,-0.00002765,-0.00056457,-0.00084220,0.00000856, -0.00010427,0.00043368,0.00021333,0.00014465,0.00007304,0.00007428,-0. 00058594,0.00022082,-0.00030570,-0.00011523,-0.00020407,-0.00006057,-0 .00000575,-0.00000686,-0.00000973,-0.00000967,-0.00010504,0.00002957,- 0.00001065,-0.00003868,0.03018933,0.05990672,-0.17546768,-0.00302466,0 .00896477,-0.00988350,-0.04291280,-0.06666853,0.21884014,-0.18722438,- 0.08258944,-0.03632481,-0.04295035,-0.01422865,-0.00013690,-0.00136514 ,0.00131203,0.00315283,-0.00042425,-0.00068615,-0.00050087,0.00134042, -0.00026525,0.00055565,-0.00504780,-0.01829985,-0.01155862,-0.00015809 ,-0.00042316,-0.00043469,0.00040621,0.00039991,-0.00000824,-0.00015495 ,0.00028829,0.00016061,-0.00101127,0.00012346,0.00000157,0.00048600,-0 .00230975,0.00100786,0.00113630,0.00061570,-0.00013436,0.00007142,-0.0 0001860,-0.00029413,0.45956052,-0.07967591,-0.10797902,-0.01734654,-0. 00604368,0.00478716,0.00051832,-0.00006494,0.00232363,-0.00237521,-0.0 0091982,0.00023142,0.00026914,0.00123322,0.00033981,-0.00398299,-0.024 86934,-0.02670496,-0.01994927,0.00037283,-0.00026865,0.00009871,0.0003 5789,-0.00012735,0.00052767,-0.00045158,-0.00023721,0.00026358,-0.0000 3791,-0.00176185,0.00016569,-0.00264922,-0.00517710,-0.00012800,0.0002 2496,0.00037357,0.00008667,-0.00007636,0.00012268,0.00021518,0.0359521 4,0.40495300,-0.03332365,-0.01631973,-0.06418632,0.00641658,0.00263977 ,0.00435179,0.00088210,-0.00294633,0.00305996,-0.00033742,0.00042343,0 .00064424,0.00164985,-0.00400872,0.00146393,-0.01730845,-0.02165523,-0 .00574898,0.00020250,0.00018239,-0.00037647,-0.00010901,0.00050212,-0. 00054562,-0.00047709,0.00012855,-0.00031855,0.00000729,0.00023304,-0.0 0180682,0.00039058,-0.00368939,-0.00197957,0.00030923,0.00097216,-0.00 003819,-0.00023755,0.00021087,0.00002228,0.01839540,-0.00790335,0.3449 8737,-0.01267287,-0.02411256,0.01263890,-0.00082263,-0.00040777,-0.000 22988,-0.00013841,0.00044882,-0.00050676,0.00000301,0.00006140,0.00001 484,-0.00010621,0.00038352,-0.00041410,-0.00060647,-0.00043540,-0.0000 9185,-0.00003113,-0.00003440,0.00007596,-0.00002164,-0.00009316,0.0000 7078,0.00002547,-0.00008169,-0.00000542,0.00026392,-0.00011282,0.00014 971,-0.00024175,0.00004386,0.00020716,-0.00008608,-0.00004862,0.000048 63,-0.00005892,-0.00001082,0.00004010,-0.03684322,-0.02034203,0.021566 65,0.04610343,-0.01823141,-0.01822350,0.01075070,0.00022575,-0.0001376 3,0.00012471,-0.00012243,0.00001707,-0.00056383,-0.00011443,0.00010820 ,0.00012697,0.00016437,0.00037801,-0.00020009,-0.00042853,-0.00070406, -0.00047606,-0.00005013,0.00002429,0.00002135,-0.00000330,-0.00005331, 0.00004270,0.00003603,-0.00004759,-0.00001423,-0.00013096,-0.00034541, -0.00002037,0.00014253,0.00001052,0.00006932,-0.00003439,0.00001890,-0 .00008943,-0.00000216,0.00003898,0.00000555,-0.01887667,-0.11054466,0. 08630736,0.03251976,0.13614937,0.00643176,0.00587520,0.00508675,-0.000 30286,-0.00029954,-0.00004214,-0.00010935,0.00008720,-0.00027378,-0.00 022245,0.00000341,-0.00000362,0.00031404,0.00012353,-0.00011678,-0.000 48134,-0.00048462,-0.00084894,-0.00000004,-0.00003152,0.00001410,0.000 07230,0.00000578,0.00005828,-0.00001502,-0.00001263,0.00007812,-0.0001 9148,-0.00023109,0.00020701,0.00027250,0.00050943,-0.00012116,-0.00002 607,-0.00016762,0.00006141,0.00009355,0.00003979,-0.00004327,0.0218957 5,0.08932808,-0.12677468,-0.02862224,-0.10524307,0.15743225,-0.0385044 3,0.00492873,-0.00618278,-0.00109511,-0.00091737,-0.00055527,-0.000287 46,-0.00031073,0.00037138,0.00004910,0.00018314,0.00014949,0.00012234, 0.00001703,0.00039279,-0.00142669,-0.00082749,-0.00094657,-0.00009250, -0.00000497,-0.00001440,-0.00009598,-0.00002072,-0.00007572,0.00007443 ,-0.00003846,-0.00007390,0.00023799,-0.00040532,-0.00062154,0.00000654 ,0.00000419,-0.00012665,-0.00007167,0.00002165,-0.00002140,-0.00003221 ,0.00000138,0.00002563,-0.14721408,0.08494142,-0.00538548,0.00129438,0 .00467783,-0.00302433,0.18943731,-0.00699310,0.00934587,-0.00012109,-0 .00129109,-0.00103223,-0.00048948,-0.00020666,-0.00021762,0.00031733,- 0.00006004,0.00002554,0.00003039,0.00024364,-0.00003504,0.00001575,-0. 00128130,-0.00080673,-0.00053178,-0.00007362,-0.00001466,-0.00002055,- 0.00000160,0.00001904,-0.00003027,-0.00002195,0.00002588,-0.00002544,- 0.00034627,-0.00015099,-0.00055895,0.00006027,0.00048978,-0.00013550,- 0.00005999,-0.00010438,0.00000095,0.00000149,-0.00000305,-0.00003205,0 .08837196,-0.09883435,0.00375220,0.01277573,-0.01352961,0.00806133,-0. 10251920,0.11694859,-0.00604455,0.00253791,0.00399904,-0.00080475,-0.0 0034752,0.00004382,0.00012655,0.00005930,0.00018821,-0.00003769,-0.000 13724,-0.00013427,0.00001856,0.00010391,0.00000462,-0.00102526,-0.0009 0560,-0.00065745,-0.00002728,-0.00000502,0.00000463,0.00004025,0.00001 507,0.00001565,0.00000747,-0.00000941,0.00001560,-0.00040564,-0.000637 86,-0.00021329,-0.00059257,0.00036420,-0.00008874,-0.00008598,-0.00013 653,0.00000636,0.00000163,-0.00004605,-0.00002154,-0.00237738,0.001844 92,-0.03302425,-0.01016873,0.01314917,-0.00073970,0.00672070,0.0031555 5,0.03860903,-0.00709811,-0.00269197,-0.00051046,-0.00315714,-0.016916 71,-0.01083087,0.00137811,-0.00098002,-0.00116497,0.00030822,-0.000378 87,-0.00034378,-0.00034710,-0.00042455,-0.00037124,0.00189242,0.001027 67,0.00079818,0.00028049,0.00034048,0.00023662,0.00006523,-0.00009780, -0.00007370,0.00001889,0.00030202,0.00018140,-0.00031643,-0.00018028,- 0.00011928,-0.14569145,-0.09621678,-0.00028053,-0.04532183,-0.01213764 ,-0.00897302,-0.02099718,-0.02229511,0.00580174,-0.00621984,0.01991416 ,0.01274049,-0.00014585,0.00087123,-0.00187476,0.00076029,-0.00052502, 0.00110120,0.35946885,-0.00122996,0.00019771,0.00154940,-0.02321946,-0 .03038968,-0.01546435,0.00116595,-0.00236166,-0.00229900,-0.00082320,- 0.00057432,-0.00062090,-0.00021348,-0.00009967,-0.00008863,0.00057179, 0.00020400,-0.00009153,0.00047876,-0.00010807,-0.00003256,0.00030653,0 .00001619,-0.00002171,-0.00000920,0.00020439,0.00021384,-0.00028481,0. 00003141,0.00015016,-0.09781648,-0.14336291,-0.00694704,0.00182764,0.0 0892841,-0.00172706,-0.02344245,-0.01703542,0.00741809,0.02103393,-0.0 0317079,-0.00218956,-0.00048405,-0.00119732,-0.00015964,-0.00043452,-0 .00124281,-0.00270702,0.07915095,0.25163206,-0.00106784,0.00027082,0.0 0061668,-0.01512913,-0.01944689,-0.00383272,0.00054454,-0.00186327,-0. 00125289,-0.00049684,-0.00047471,-0.00041646,-0.00021161,-0.00005129,0 .00001064,0.00029824,0.00014709,-0.00005922,0.00027908,-0.00004648,-0. 00021002,0.00016814,0.00004100,-0.00006830,-0.00000410,0.00012282,0.00 008829,-0.00014858,0.00005711,-0.00000563,-0.00713794,-0.00857035,-0.0 3366345,-0.01237494,-0.00332866,0.00130134,0.01862221,0.01460588,-0.00 039322,0.01508177,-0.00718194,0.00111285,-0.00096169,0.00075849,0.0000 7805,0.00005199,-0.00094588,-0.00190035,0.02828298,0.01370196,0.061904 72,0.00505130,-0.00670014,-0.01236226,-0.00054241,0.00055214,-0.000421 68,-0.00016022,0.00080744,0.00102430,-0.00024307,0.00035185,0.00033592 ,0.00042382,0.00003471,0.00026903,-0.00326904,-0.00151908,-0.00066324, -0.00018570,-0.00006445,-0.00004421,-0.00012400,0.00000731,-0.00001104 ,-0.00005112,-0.00036081,-0.00024993,0.00054225,0.00027489,0.00013358, -0.05873078,-0.00308486,-0.01521103,-0.00471922,-0.00320917,-0.0002400 9,-0.00142730,0.00127165,0.00160788,-0.03968647,-0.01226502,-0.0077448 6,0.00404070,-0.00020162,0.00637963,-0.00276209,0.01192059,0.01387732, -0.13023406,0.02310032,-0.01282178,0.25660684,-0.00756706,-0.01179932, -0.01941841,-0.00144798,-0.00092639,-0.00062296,0.00068391,-0.00083743 ,-0.00039013,0.00036868,-0.00015526,0.00000953,-0.00012480,-0.00074725 ,-0.00002662,-0.00099314,-0.00039339,0.00041433,-0.00006624,0.00039705 ,0.00004005,-0.00016112,-0.00005662,-0.00018395,-0.00007191,0.00005415 ,-0.00011159,-0.00015588,0.00029238,-0.00040498,0.00046412,0.02113451, 0.00108762,-0.00325637,-0.00339035,0.00010372,-0.00284586,0.00020946,- 0.00144671,-0.01431954,-0.07383825,-0.03796212,-0.00053459,0.00859659, 0.00576452,0.00956302,-0.00896892,-0.01808633,0.03409449,-0.05860808,0 .00240559,0.00669460,0.34950422,-0.01399072,-0.01923412,-0.01547971,0. 00077176,0.00148295,0.00041895,0.00036517,-0.00044874,-0.00067960,0.00 076219,0.00067326,0.00027914,-0.00007163,0.00002754,0.00007763,0.00038 297,0.00163133,0.00058317,-0.00033657,0.00016837,0.00047337,-0.0005323 7,-0.00040984,-0.00009097,0.00012893,-0.00035758,-0.00018447,0.0002771 9,-0.00039316,-0.00017000,-0.00934612,-0.00242091,-0.00086379,-0.00084 901,0.00012911,0.00064950,0.00203723,-0.00028035,0.00199895,-0.0122099 0,-0.04593290,-0.08917061,0.00625595,-0.00154793,-0.03193275,0.0112596 9,-0.01349315,-0.00630791,-0.01465458,0.00294164,-0.02114895,0.0228294 6,-0.13067866,0.41279774,-0.00072358,-0.00056601,0.00000803,0.00005500 ,0.00033072,-0.00042543,-0.00005170,0.00002366,-0.00010478,0.00010445, -0.00005700,-0.00011527,-0.00008357,-0.00010360,-0.00010857,0.00044414 ,0.00018444,0.00004273,0.00005699,-0.00004655,0.00008354,0.00005073,0. 00001613,0.00004251,-0.00001099,0.00009989,0.00009794,-0.00020341,-0.0 0003505,0.00002990,0.00131237,-0.00156548,0.00061708,0.00118932,0.0009 2972,0.00017100,0.00117238,-0.00073274,0.00092369,0.00529768,0.0044010 2,0.00236316,0.00004494,-0.00044149,-0.00058965,-0.00039982,0.00000587 ,-0.00032362,-0.00464510,0.02032238,-0.01297321,-0.02452644,-0.0203241 8,0.00691548,0.02091507,-0.00272364,-0.00129308,0.00134888,0.00046522, 0.00054322,-0.00015996,-0.00022989,0.00016704,-0.00009412,0.00009958,0 .00034319,0.00012038,0.00005025,0.00031208,0.00000262,0.00049915,0.000 76316,-0.00001779,-0.00005254,-0.00012419,0.00011822,-0.00011488,-0.00 012937,0.00004856,0.00008278,-0.00014834,-0.00000581,0.00020570,-0.000 28992,0.00010425,-0.00159803,-0.00575651,-0.00010101,0.00054562,0.0011 4466,-0.00001426,0.00015031,-0.00074418,0.00079107,0.00392024,0.015512 02,0.00132320,0.00046510,-0.00055848,-0.00316842,0.00114032,-0.0019145 3,0.00178840,0.01714468,-0.00306354,0.00979953,-0.01761083,-0.22046602 ,0.20814119,-0.00244104,0.21570306,0.00315516,0.00216596,0.00043911,-0 .00124495,-0.00051230,-0.00001954,0.00005139,0.00013560,0.00011992,-0. 00041746,-0.00044989,-0.00025981,-0.00007623,-0.00012571,-0.00000673,- 0.00023576,-0.00071090,-0.00047137,0.00026666,-0.00003884,-0.00017864, 0.00034830,0.00023760,0.00007862,-0.00006605,0.00023566,0.00016606,-0. 00024211,0.00020082,0.00021485,0.00010529,0.00426048,-0.00139344,-0.00 036488,-0.00109843,-0.00010369,0.00029528,0.00051283,-0.00114743,0.003 72786,0.01148227,-0.03167274,-0.00006802,-0.00320175,-0.00211966,-0.00 194361,0.00105092,0.00020027,-0.00994232,0.00637343,-0.00216254,0.0033 0820,0.19950641,-0.25124766,0.00334677,-0.22002460,0.28956329||-0.0000 1463,0.00000986,0.00000337,0.00002980,0.00000317,0.00001509,-0.0000007 0,0.00000052,0.00000495,-0.00000464,-0.00000050,-0.00000078,0.00000062 ,-0.00000343,-0.00000287,-0.00000116,-0.00000114,-0.00000256,0.0000004 6,-0.00000072,-0.00000005,0.00000042,0.00000049,0.00000040,0.00000003, 0.00000040,0.00000053,0.00000080,0.00000053,0.00000001,-0.00000326,0.0 0000162,-0.00001771,0.00000668,0.00000436,0.00000582,0.00000250,-0.000 00061,-0.00000409,-0.00000136,0.00001570,-0.00000092,-0.00000111,-0.00 000073,-0.00000700,-0.00000195,-0.00000470,0.00001350,-0.00000887,-0.0 0001449,-0.00000684,-0.00000918,-0.00000798,0.00000304,0.00000554,-0.0 0000233,-0.00000387|||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:59:59 2017.