Entering Link 1 = C:\G09W\l1.exe PID= 4432. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.82599 -0.70846 -0.00047 C 0.82614 0.70862 -0.00043 C 2.06592 1.38619 -0.00032 C 3.27612 0.69926 -0.00029 C 3.27597 -0.69959 -0.00032 C 2.06564 -1.38628 -0.00039 C -0.35518 -1.56303 -0.00053 C -0.35486 1.56339 -0.00045 H 2.06966 2.47645 -0.00029 H 4.21677 1.24704 -0.00024 H 4.21651 -1.24757 -0.0003 H 2.06917 -2.47655 -0.00041 H -0.59174 -2.0908 -0.91124 H -0.5915 2.09113 -0.91115 S -2.17642 0. 0.00054 O -2.82183 0. -1.26643 O -2.82046 -0.00006 1.26821 H -0.59124 -2.09157 0.90988 H -0.591 2.09181 0.90999 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4171 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4129 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4579 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4579 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3916 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0788 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0789 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0788 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4005 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0788 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6632 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8915 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4453 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6637 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.8901 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4462 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7621 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8543 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3836 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5744 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2057 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2199 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5744 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2199 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2057 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7623 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8545 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3832 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6742 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.4776 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 117.6723 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 98.7763 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 115.1322 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 98.78 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6786 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.4655 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 117.6767 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.7716 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 115.1364 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 98.7754 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 81.2752 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.124 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.1261 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1253 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1274 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.0724 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9979 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9978 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9996 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0016 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.6024 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0268 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -107.6596 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.3998 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9711 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 72.3383 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0017 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9998 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0016 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5909 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0268 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 107.6483 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4112 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9711 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -72.3496 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0017 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9981 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0005 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0017 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9981 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0286 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 108.3594 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -108.3044 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.3207 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -12.99 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 130.3463 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.3773 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -130.2919 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 13.0443 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0286 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -108.358 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 108.3029 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.3197 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 12.9903 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -130.3488 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.3763 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 130.2943 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -13.0448 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825991 -0.708459 -0.000465 2 6 0 0.826138 0.708615 -0.000429 3 6 0 2.065922 1.386188 -0.000323 4 6 0 3.276116 0.699255 -0.000289 5 6 0 3.275974 -0.699592 -0.000324 6 6 0 2.065640 -1.386280 -0.000393 7 6 0 -0.355176 -1.563028 -0.000526 8 6 0 -0.354859 1.563390 -0.000448 9 1 0 2.069663 2.476453 -0.000290 10 1 0 4.216767 1.247037 -0.000238 11 1 0 4.216513 -1.247565 -0.000300 12 1 0 2.069167 -2.476545 -0.000414 13 1 0 -0.591740 -2.090802 -0.911244 14 1 0 -0.591495 2.091132 -0.911149 15 16 0 -2.176423 0.000001 0.000543 16 8 0 -2.821832 0.000001 -1.266432 17 8 0 -2.820463 -0.000064 1.268213 18 1 0 -0.591240 -2.091572 0.909878 19 1 0 -0.590995 2.091812 0.909992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417074 0.000000 3 C 2.434127 1.412859 0.000000 4 C 2.825734 2.449996 1.391563 0.000000 5 C 2.449999 2.825729 2.411370 1.398847 0.000000 6 C 1.412859 2.434122 2.772468 2.411371 1.391563 7 C 1.457890 2.560442 3.815703 4.278342 3.732395 8 C 2.560411 1.457873 2.427258 3.732386 4.278322 9 H 3.419120 2.161390 1.090271 2.148013 3.397418 10 H 3.914247 3.433113 2.155342 1.088526 2.162049 11 H 3.433114 3.914241 3.400249 2.162049 1.088526 12 H 2.161392 3.419118 3.862734 3.397415 2.148010 13 H 2.179530 3.267522 4.470168 4.855365 4.210042 14 H 3.267464 2.179552 2.896276 4.210155 4.855415 15 S 3.084867 3.085046 4.463071 5.497194 5.497096 16 O 3.925710 3.925886 5.235904 6.267140 6.267033 17 O 3.925302 3.925478 5.235230 6.266292 6.266185 18 H 2.179511 3.267823 4.470323 4.855261 4.209682 19 H 3.267767 2.179534 2.895822 4.209795 4.855313 6 7 8 9 10 6 C 0.000000 7 C 2.427260 0.000000 8 C 3.815674 3.126418 0.000000 9 H 3.862735 4.711396 2.590751 0.000000 10 H 3.400251 5.366482 4.582559 2.474170 0.000000 11 H 2.155341 4.582560 5.366462 4.298520 2.494602 12 H 1.090271 2.590744 4.711367 4.952998 4.298517 13 H 2.896147 1.078849 3.773431 5.364021 5.923921 14 H 4.470150 3.773323 1.078835 2.838996 4.966049 15 S 4.462833 2.400000 2.400475 4.915492 6.513676 16 O 5.235648 3.182761 3.183215 5.626958 7.259492 17 O 5.234975 3.182797 3.183252 5.626328 7.258570 18 H 2.895694 1.078851 3.774032 5.364295 5.923812 19 H 4.470306 3.773925 1.078838 2.838250 4.965555 11 12 13 14 15 11 H 0.000000 12 H 2.474164 0.000000 13 H 4.965900 2.838809 0.000000 14 H 5.923975 5.363976 4.181934 0.000000 15 S 6.513528 4.915111 2.777415 2.777770 0.000000 16 O 7.259326 5.626540 3.077487 3.077898 1.421893 17 O 7.258403 5.625909 3.753455 3.753800 1.421891 18 H 4.965406 2.838063 1.821122 4.561924 2.777476 19 H 5.923867 5.364251 4.561925 1.821141 2.777832 16 17 18 19 16 O 0.000000 17 O 2.534645 0.000000 18 H 3.753204 3.077701 0.000000 19 H 3.753549 3.078116 4.183384 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 0.825991 -0.708459 -0.000465 2 6 0 0.826138 0.708615 -0.000429 3 6 0 2.065922 1.386188 -0.000323 4 6 0 3.276116 0.699255 -0.000289 5 6 0 3.275974 -0.699592 -0.000324 6 6 0 2.065640 -1.386280 -0.000393 7 6 0 -0.355176 -1.563028 -0.000526 8 6 0 -0.354859 1.563390 -0.000448 9 1 0 2.069663 2.476453 -0.000290 10 1 0 4.216767 1.247037 -0.000238 11 1 0 4.216513 -1.247565 -0.000300 12 1 0 2.069167 -2.476545 -0.000414 13 1 0 -0.591740 -2.090802 -0.911244 14 1 0 -0.591495 2.091132 -0.911149 15 16 0 -2.176423 0.000001 0.000543 16 8 0 -2.821832 0.000001 -1.266432 17 8 0 -2.820463 -0.000064 1.268213 18 1 0 -0.591240 -2.091572 0.909878 19 1 0 -0.590995 2.091812 0.909992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3353207 0.5707587 0.5092417 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.560897121557 -1.338793300635 -0.000878486436 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.561174740002 1.339088469415 -0.000810456295 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.904026882030 2.619516024318 -0.000610145325 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 6.190962192729 1.321400928965 -0.000545894637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 6.190694020711 -1.322036802860 -0.000612035051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.903494314398 -2.619689207905 -0.000742426154 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.671184922345 -2.953694815069 -0.000993759730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.670586257083 2.954378981893 -0.000846361092 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.911096215702 4.679818287041 -0.000547784363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.968534903138 2.356559003196 -0.000449518604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.968055214248 -2.357555587384 -0.000566681624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.910159510260 -4.679991469749 -0.000782110403 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.118226031447 -3.951043163723 -1.722001364019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.117763554058 3.951666802110 -1.721821840037 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -4.112843161624 0.000001712536 0.001026357506 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.332489415323 0.000001634519 -2.393209409707 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.329902380239 -0.000121197514 2.396575484381 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.117281168288 -3.952498252784 1.719420470553 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.116818691074 3.952951815941 1.719635899333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 329.3914774233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434583643997E-01 A.U. after 22 cycles NFock= 21 Conv=0.84D-08 -V/T= 1.0013 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=1.42D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=8.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.26D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.24D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.45D-07 Max=2.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.55D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.37D-08 Max=1.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.17D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19596 -1.10814 -1.10328 -0.99729 -0.98879 Alpha occ. eigenvalues -- -0.88762 -0.85244 -0.77992 -0.74364 -0.73119 Alpha occ. eigenvalues -- -0.63008 -0.58325 -0.58204 -0.57841 -0.55799 Alpha occ. eigenvalues -- -0.55406 -0.54566 -0.54023 -0.52430 -0.52270 Alpha occ. eigenvalues -- -0.46978 -0.45968 -0.45839 -0.45338 -0.45029 Alpha occ. eigenvalues -- -0.39034 -0.35841 -0.34789 -0.31814 Alpha virt. eigenvalues -- -0.07730 0.00482 0.00513 0.00564 0.05337 Alpha virt. eigenvalues -- 0.08912 0.09640 0.13633 0.15035 0.16265 Alpha virt. eigenvalues -- 0.17584 0.17777 0.17817 0.18440 0.20219 Alpha virt. eigenvalues -- 0.20484 0.20638 0.21089 0.21820 0.21910 Alpha virt. eigenvalues -- 0.22106 0.22262 0.22828 0.26168 0.26568 Alpha virt. eigenvalues -- 0.26804 0.28455 0.30958 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19596 -1.10814 -1.10328 -0.99729 -0.98879 1 1 C 1S 0.01575 -0.00009 0.38989 -0.33419 0.29459 2 1PX -0.01194 -0.00002 0.09690 0.13851 0.02939 3 1PY 0.00211 -0.00001 0.06127 -0.03327 -0.21483 4 1PZ 0.00000 -0.00356 0.00001 0.00000 0.00000 5 2 C 1S 0.01574 -0.00009 0.38988 -0.33402 -0.29481 6 1PX -0.01194 -0.00002 0.09689 0.13853 -0.02935 7 1PY -0.00211 0.00001 -0.06129 0.03337 -0.21479 8 1PZ 0.00000 -0.00356 0.00001 0.00001 -0.00001 9 3 C 1S 0.00125 -0.00008 0.36057 0.07237 -0.38696 10 1PX -0.00302 0.00000 -0.01316 0.20003 0.05931 11 1PY -0.00060 0.00003 -0.13169 -0.03787 -0.00165 12 1PZ 0.00000 -0.00068 -0.00001 0.00001 0.00000 13 4 C 1S -0.00101 -0.00007 0.34301 0.38417 -0.15542 14 1PX -0.00024 0.00003 -0.11814 0.00033 0.07911 15 1PY 0.00000 0.00001 -0.06472 -0.08734 -0.11346 16 1PZ 0.00000 -0.00013 -0.00001 0.00000 0.00000 17 5 C 1S -0.00101 -0.00007 0.34301 0.38409 0.15565 18 1PX -0.00024 0.00003 -0.11813 0.00039 -0.07913 19 1PY 0.00000 -0.00001 0.06475 0.08740 -0.11339 20 1PZ 0.00000 -0.00013 0.00000 0.00000 -0.00001 21 6 C 1S 0.00125 -0.00008 0.36058 0.07216 0.38699 22 1PX -0.00302 0.00000 -0.01313 0.20008 -0.05919 23 1PY 0.00060 -0.00003 0.13169 0.03783 -0.00162 24 1PZ 0.00000 -0.00068 0.00000 0.00001 0.00000 25 7 C 1S 0.03781 -0.00003 0.13224 -0.30774 0.29930 26 1PX -0.02252 -0.00002 0.07352 -0.07217 0.09624 27 1PY 0.01775 -0.00001 0.04632 -0.06603 0.00705 28 1PZ 0.00001 -0.01295 0.00000 0.00000 0.00000 29 8 C 1S 0.03777 -0.00003 0.13224 -0.30756 -0.29946 30 1PX -0.02250 -0.00002 0.07351 -0.07211 -0.09628 31 1PY -0.01774 0.00001 -0.04634 0.06605 0.00712 32 1PZ 0.00001 -0.01294 0.00000 0.00001 0.00000 33 9 H 1S 0.00069 -0.00002 0.10740 0.01247 -0.17881 34 10 H 1S -0.00044 -0.00002 0.09783 0.15358 -0.06595 35 11 H 1S -0.00044 -0.00002 0.09783 0.15354 0.06605 36 12 H 1S 0.00069 -0.00002 0.10740 0.01237 0.17882 37 13 H 1S 0.01823 0.00745 0.04719 -0.12165 0.12902 38 14 H 1S 0.01822 0.00745 0.04719 -0.12156 -0.12907 39 15 S 1S 0.62462 0.00000 0.00547 -0.04342 0.00000 40 1PX -0.21672 -0.00026 0.03273 -0.09229 0.00000 41 1PY -0.00002 0.00001 0.00000 0.00003 -0.04163 42 1PZ 0.00012 -0.47153 -0.00012 0.00005 0.00000 43 1D 0 0.09070 -0.00009 -0.00408 0.01236 0.00000 44 1D+1 0.00007 0.09778 0.00002 0.00001 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.02112 0.00005 0.00011 0.00079 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00446 48 16 O 1S 0.44754 0.58785 -0.01724 0.05510 0.00000 49 1PX 0.09832 0.11291 0.00272 -0.01436 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00001 -0.01031 51 1PZ 0.25263 0.15951 -0.00689 0.01295 0.00000 52 17 O 1S 0.44754 -0.58784 -0.01749 0.05510 0.00000 53 1PX 0.09804 -0.11273 0.00268 -0.01437 0.00000 54 1PY 0.00001 -0.00001 0.00000 0.00001 -0.01031 55 1PZ -0.25274 0.15963 0.00696 -0.01294 0.00000 56 18 H 1S 0.01823 -0.00747 0.04720 -0.12164 0.12904 57 19 H 1S 0.01822 -0.00746 0.04719 -0.12155 -0.12910 6 7 8 9 10 O O O O O Eigenvalues -- -0.88762 -0.85244 -0.77992 -0.74364 -0.73119 1 1 C 1S 0.10102 -0.15089 -0.21341 -0.02085 0.21755 2 1PX -0.15534 -0.22583 0.10159 0.06867 0.13241 3 1PY -0.07823 -0.11169 -0.31368 0.04637 -0.13132 4 1PZ -0.00001 -0.00002 0.00001 0.00002 0.00001 5 2 C 1S -0.10110 -0.15082 -0.21337 -0.02051 -0.21760 6 1PX 0.15528 -0.22584 0.10165 0.06883 -0.13236 7 1PY -0.07821 0.11178 0.31368 -0.04617 -0.13134 8 1PZ 0.00001 -0.00001 0.00002 0.00002 -0.00002 9 3 C 1S 0.28131 -0.15391 0.31996 0.05686 -0.11610 10 1PX 0.17909 0.12417 0.02155 0.01382 0.29650 11 1PY -0.00681 0.04262 0.19231 -0.01475 0.00186 12 1PZ 0.00001 0.00001 0.00001 0.00001 0.00002 13 4 C 1S 0.27369 0.25431 -0.11268 -0.04520 0.25451 14 1PX -0.06744 0.15337 -0.14198 -0.07341 0.06882 15 1PY 0.19036 -0.10264 0.20674 0.03896 0.16864 16 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 17 5 C 1S -0.27361 0.25440 -0.11266 -0.04481 -0.25456 18 1PX 0.06751 0.15338 -0.14202 -0.07334 -0.06889 19 1PY 0.19037 0.10255 -0.20673 -0.03921 0.16859 20 1PZ 0.00001 0.00001 -0.00001 0.00000 0.00000 21 6 C 1S -0.28134 -0.15386 0.31996 0.05673 0.11620 22 1PX -0.17905 0.12423 0.02154 0.01426 -0.29646 23 1PY -0.00679 -0.04264 -0.19232 0.01474 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0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.78633 42 1PZ 0.00000 0.70210 43 1D 0 0.00000 0.00000 0.19419 44 1D+1 0.00000 0.00000 0.00000 0.11251 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08565 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.00846 47 1D-2 0.00000 0.03342 48 16 O 1S 0.00000 0.00000 1.87330 49 1PX 0.00000 0.00000 0.00000 1.70988 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72585 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.40367 52 17 O 1S 0.00000 1.87330 53 1PX 0.00000 0.00000 1.71017 54 1PY 0.00000 0.00000 0.00000 1.72584 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.40337 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83254 57 19 H 1S 0.00000 0.83255 Gross orbital populations: 1 1 1 C 1S 1.08296 2 1PX 0.94871 3 1PY 0.94562 4 1PZ 0.99612 5 2 C 1S 1.08296 6 1PX 0.94873 7 1PY 0.94562 8 1PZ 0.99612 9 3 C 1S 1.10847 10 1PX 0.96889 11 1PY 1.07098 12 1PZ 1.01846 13 4 C 1S 1.10434 14 1PX 1.03938 15 1PY 0.99821 16 1PZ 1.00156 17 5 C 1S 1.10433 18 1PX 1.03936 19 1PY 0.99822 20 1PZ 1.00156 21 6 C 1S 1.10847 22 1PX 0.96890 23 1PY 1.07098 24 1PZ 1.01847 25 7 C 1S 1.14875 26 1PX 1.07190 27 1PY 1.10369 28 1PZ 1.15844 29 8 C 1S 1.14875 30 1PX 1.07189 31 1PY 1.10365 32 1PZ 1.15842 33 9 H 1S 0.84834 34 10 H 1S 0.85223 35 11 H 1S 0.85223 36 12 H 1S 0.84835 37 13 H 1S 0.83253 38 14 H 1S 0.83254 39 15 S 1S 1.57616 40 1PX 0.81158 41 1PY 0.78633 42 1PZ 0.70210 43 1D 0 0.19419 44 1D+1 0.11251 45 1D-1 0.08565 46 1D+2 0.00846 47 1D-2 0.03342 48 16 O 1S 1.87330 49 1PX 1.70988 50 1PY 1.72585 51 1PZ 1.40367 52 17 O 1S 1.87330 53 1PX 1.71017 54 1PY 1.72584 55 1PZ 1.40337 56 18 H 1S 0.83254 57 19 H 1S 0.83255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973412 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143481 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143477 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166814 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.482785 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482705 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852233 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852233 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848346 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832528 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832539 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.310403 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.712698 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.712685 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832540 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832552 Mulliken charges: 1 1 C 0.026588 2 C 0.026579 3 C -0.166804 4 C -0.143481 5 C -0.143477 6 C -0.166814 7 C -0.482785 8 C -0.482705 9 H 0.151655 10 H 0.147767 11 H 0.147767 12 H 0.151654 13 H 0.167472 14 H 0.167461 15 S 1.689597 16 O -0.712698 17 O -0.712685 18 H 0.167460 19 H 0.167448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026588 2 C 0.026579 3 C -0.015149 4 C 0.004287 5 C 0.004289 6 C -0.015160 7 C -0.147853 8 C -0.147796 15 S 1.689597 16 O -0.712698 17 O -0.712685 APT charges: 1 1 C 0.026588 2 C 0.026579 3 C -0.166804 4 C -0.143481 5 C -0.143477 6 C -0.166814 7 C -0.482785 8 C -0.482705 9 H 0.151655 10 H 0.147767 11 H 0.147767 12 H 0.151654 13 H 0.167472 14 H 0.167461 15 S 1.689597 16 O -0.712698 17 O -0.712685 18 H 0.167460 19 H 0.167448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026588 2 C 0.026579 3 C -0.015149 4 C 0.004287 5 C 0.004289 6 C -0.015160 7 C -0.147853 8 C -0.147796 15 S 1.689597 16 O -0.712698 17 O -0.712685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0424 Y= 0.0000 Z= -0.0014 Tot= 3.0424 N-N= 3.293914774233D+02 E-N=-5.871401485483D+02 KE=-3.412930481463D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195960 -0.902033 2 O -1.108144 -0.858025 3 O -1.103284 -1.109321 4 O -0.997293 -1.004661 5 O -0.988789 -1.003770 6 O -0.887618 -0.902323 7 O -0.852442 -0.855349 8 O -0.779919 -0.775943 9 O -0.743640 -0.605217 10 O -0.731192 -0.731680 11 O -0.630081 -0.624120 12 O -0.583245 -0.577999 13 O -0.582037 -0.491489 14 O -0.578413 -0.553686 15 O -0.557987 -0.411717 16 O -0.554059 -0.395233 17 O -0.545664 -0.565439 18 O -0.540229 -0.393197 19 O -0.524304 -0.500267 20 O -0.522696 -0.511366 21 O -0.469782 -0.467130 22 O -0.459676 -0.443631 23 O -0.458390 -0.264781 24 O -0.453381 -0.264272 25 O -0.450290 -0.441610 26 O -0.390336 -0.299582 27 O -0.358408 -0.393623 28 O -0.347888 -0.392022 29 O -0.318142 -0.325167 30 V -0.077299 -0.268309 31 V 0.004825 -0.286501 32 V 0.005131 -0.283722 33 V 0.005639 -0.140483 34 V 0.053374 -0.082754 35 V 0.089123 -0.242187 36 V 0.096396 -0.045754 37 V 0.136335 -0.200083 38 V 0.150352 -0.197898 39 V 0.162647 -0.237863 40 V 0.175838 -0.172325 41 V 0.177769 -0.210073 42 V 0.178171 -0.183055 43 V 0.184398 -0.198656 44 V 0.202186 -0.245380 45 V 0.204837 -0.247367 46 V 0.206383 -0.244144 47 V 0.210894 -0.247625 48 V 0.218195 -0.268563 49 V 0.219100 -0.251490 50 V 0.221057 -0.230744 51 V 0.222615 -0.221431 52 V 0.228278 -0.205518 53 V 0.261684 -0.117981 54 V 0.265682 -0.101025 55 V 0.268038 -0.101882 56 V 0.284545 -0.055224 57 V 0.309582 -0.020518 Total kinetic energy from orbitals=-3.412930481463D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.969 0.025 129.217 -0.009 0.002 44.580 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 0.000002725 0.000134370 -0.000002252 2 6 0.000001764 -0.000134386 -0.000002396 3 6 0.000044369 -0.000052774 0.000004447 4 6 -0.000035022 0.000018627 0.000000069 5 6 -0.000036067 -0.000018595 0.000000030 6 6 0.000044628 0.000053383 0.000004540 7 6 -0.052346742 0.044900978 0.000029689 8 6 -0.052342071 -0.044900080 0.000027735 9 1 0.000012579 0.000017611 -0.000000035 10 1 -0.000020765 -0.000004228 -0.000000293 11 1 -0.000020530 0.000004112 -0.000000308 12 1 0.000012532 -0.000017947 -0.000000079 13 1 -0.000019899 -0.000029302 0.000008222 14 1 -0.000019912 0.000029411 0.000008151 15 16 0.104815171 -0.000001207 -0.000055502 16 8 -0.000032095 0.000000016 0.000034782 17 8 -0.000032474 0.000000039 -0.000035679 18 1 -0.000014112 -0.000036451 -0.000010482 19 1 -0.000014079 0.000036425 -0.000010639 ------------------------------------------------------------------- Cartesian Forces: Max 0.104815171 RMS 0.018963619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065535264 RMS 0.009066507 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03712 -0.00428 -0.00370 0.00417 0.00936 Eigenvalues --- 0.01064 0.01145 0.01240 0.01748 0.02196 Eigenvalues --- 0.02217 0.02645 0.02704 0.02790 0.02950 Eigenvalues --- 0.03349 0.03408 0.03574 0.04212 0.04494 Eigenvalues --- 0.05040 0.05143 0.05178 0.06166 0.08700 Eigenvalues --- 0.10906 0.10973 0.11280 0.11283 0.13156 Eigenvalues --- 0.15042 0.15304 0.16495 0.23051 0.25712 Eigenvalues --- 0.25779 0.26212 0.26507 0.27092 0.27173 Eigenvalues --- 0.27773 0.28124 0.39350 0.40268 0.47346 Eigenvalues --- 0.50033 0.51313 0.52609 0.53458 0.54333 Eigenvalues --- 0.68227 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A22 A28 1 0.64746 0.64676 -0.18461 -0.09638 -0.09635 A24 A30 D22 D19 D12 1 -0.09627 -0.09624 0.07816 0.07813 -0.07809 RFO step: Lambda0=7.265769153D-02 Lambda=-1.46427025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03589734 RMS(Int)= 0.00554622 Iteration 2 RMS(Cart)= 0.00778988 RMS(Int)= 0.00084885 Iteration 3 RMS(Cart)= 0.00002171 RMS(Int)= 0.00084873 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67788 -0.00612 0.00000 0.00151 0.00136 2.67924 R2 2.66992 -0.00036 0.00000 0.00235 0.00235 2.67226 R3 2.75501 -0.00307 0.00000 -0.00750 -0.00734 2.74767 R4 2.66992 -0.00036 0.00000 0.00229 0.00225 2.67217 R5 2.75498 -0.00307 0.00000 -0.01772 -0.01800 2.73698 R6 2.62967 0.00030 0.00000 -0.00114 -0.00113 2.62854 R7 2.06031 0.00002 0.00000 0.00038 0.00038 2.06069 R8 2.64344 0.00073 0.00000 0.00027 0.00032 2.64376 R9 2.05702 -0.00002 0.00000 -0.00002 -0.00002 2.05700 R10 2.62967 0.00030 0.00000 -0.00100 -0.00096 2.62872 R11 2.05702 -0.00002 0.00000 -0.00001 -0.00001 2.05700 R12 2.06031 0.00002 0.00000 0.00041 0.00041 2.06072 R13 2.03873 0.00001 0.00000 -0.00049 -0.00049 2.03824 R14 4.53534 -0.06554 0.00000 -0.01559 -0.01530 4.52004 R15 2.03873 0.00001 0.00000 0.00006 0.00006 2.03879 R16 2.03870 0.00001 0.00000 -0.00819 -0.00819 2.03051 R17 4.53624 -0.06553 0.00000 0.25817 0.25802 4.79426 R18 2.03871 0.00001 0.00000 -0.00764 -0.00764 2.03107 R19 2.68699 -0.00002 0.00000 -0.00154 -0.00154 2.68544 R20 2.68699 -0.00002 0.00000 -0.00197 -0.00197 2.68501 A1 2.07106 0.00145 0.00000 -0.00289 -0.00293 2.06813 A2 2.19722 -0.00662 0.00000 0.01072 0.01060 2.20783 A3 2.01490 0.00517 0.00000 -0.00783 -0.00768 2.00722 A4 2.07107 0.00145 0.00000 -0.00064 -0.00048 2.07059 A5 2.19720 -0.00662 0.00000 0.00285 0.00226 2.19945 A6 2.01492 0.00517 0.00000 -0.00220 -0.00179 2.01313 A7 2.12515 -0.00130 0.00000 0.00218 0.00208 2.12722 A8 2.07440 0.00066 0.00000 -0.00229 -0.00224 2.07216 A9 2.08364 0.00064 0.00000 0.00011 0.00016 2.08380 A10 2.08697 -0.00015 0.00000 -0.00108 -0.00109 2.08587 A11 2.09799 0.00007 0.00000 0.00053 0.00053 2.09852 A12 2.09823 0.00008 0.00000 0.00055 0.00056 2.09879 A13 2.08697 -0.00015 0.00000 -0.00056 -0.00054 2.08643 A14 2.09823 0.00008 0.00000 0.00035 0.00034 2.09857 A15 2.09798 0.00007 0.00000 0.00021 0.00020 2.09819 A16 2.12515 -0.00130 0.00000 0.00300 0.00296 2.12811 A17 2.07440 0.00066 0.00000 -0.00133 -0.00131 2.07309 A18 2.08363 0.00064 0.00000 -0.00167 -0.00165 2.08198 A19 2.05380 0.00002 0.00000 0.00943 0.00983 2.06363 A20 1.80602 -0.00007 0.00000 0.04567 0.04615 1.85217 A21 2.05377 0.00002 0.00000 0.00367 0.00412 2.05788 A22 1.72397 0.00002 0.00000 -0.05463 -0.05447 1.66950 A23 2.00944 -0.00003 0.00000 0.01541 0.01346 2.02290 A24 1.72404 0.00003 0.00000 -0.04098 -0.04181 1.68223 A25 2.05388 0.00002 0.00000 0.03194 0.02833 2.08221 A26 1.80581 -0.00007 0.00000 -0.01829 -0.01843 1.78738 A27 2.05385 0.00002 0.00000 0.02618 0.02324 2.07709 A28 1.72389 0.00002 0.00000 -0.07482 -0.07423 1.64966 A29 2.00951 -0.00003 0.00000 0.03312 0.02720 2.03671 A30 1.72396 0.00003 0.00000 -0.06109 -0.06022 1.66374 A31 1.41852 0.01339 0.00000 -0.04097 -0.04119 1.37733 A32 1.92203 -0.00293 0.00000 -0.00961 -0.00965 1.91237 A33 1.92206 -0.00292 0.00000 0.00097 0.00083 1.92289 A34 1.92205 -0.00293 0.00000 -0.00331 -0.00364 1.91841 A35 1.92209 -0.00292 0.00000 0.00729 0.00698 1.92906 A36 2.20038 0.00227 0.00000 0.02112 0.02109 2.22147 D1 0.00000 0.00000 0.00000 -0.00001 -0.00023 -0.00023 D2 -3.14156 0.00000 0.00000 0.00533 0.00486 -3.13670 D3 3.14155 0.00000 0.00000 -0.00535 -0.00563 3.13592 D4 0.00000 0.00000 0.00000 -0.00001 -0.00054 -0.00054 D5 -0.00003 0.00000 0.00000 -0.00301 -0.00282 -0.00285 D6 3.14159 0.00000 0.00000 -0.00087 -0.00080 3.14079 D7 -3.14159 0.00000 0.00000 0.00178 0.00197 -3.13962 D8 0.00003 0.00000 0.00000 0.00392 0.00399 0.00402 D9 1.87802 -0.00001 0.00000 -0.05718 -0.05733 1.82069 D10 -0.00047 0.00000 0.00000 -0.02396 -0.02476 -0.02523 D11 -1.87901 0.00000 0.00000 -0.00476 -0.00506 -1.88408 D12 -1.26361 -0.00001 0.00000 -0.06238 -0.06256 -1.32618 D13 3.14109 0.00000 0.00000 -0.02915 -0.03000 3.11109 D14 1.26254 0.00000 0.00000 -0.00995 -0.01030 1.25224 D15 0.00003 0.00000 0.00000 0.00302 0.00313 0.00316 D16 -3.14159 0.00000 0.00000 0.00088 0.00088 -3.14071 D17 3.14159 0.00000 0.00000 -0.00177 -0.00142 3.14017 D18 -0.00003 0.00000 0.00000 -0.00392 -0.00368 -0.00371 D19 -1.87782 0.00001 0.00000 0.11212 0.11338 -1.76443 D20 0.00047 0.00000 0.00000 0.02393 0.02360 0.02407 D21 1.87882 0.00000 0.00000 -0.05014 -0.05118 1.82763 D22 1.26381 0.00001 0.00000 0.11731 0.11833 1.38214 D23 -3.14109 0.00000 0.00000 0.02912 0.02854 -3.11254 D24 -1.26274 0.00000 0.00000 -0.04495 -0.04624 -1.30898 D25 -0.00003 0.00000 0.00000 -0.00304 -0.00300 -0.00303 D26 3.14156 0.00000 0.00000 -0.00316 -0.00320 3.13836 D27 3.14159 0.00000 0.00000 -0.00089 -0.00073 3.14086 D28 -0.00001 0.00000 0.00000 -0.00101 -0.00093 -0.00094 D29 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 D30 3.14159 0.00000 0.00000 -0.00012 -0.00017 3.14142 D31 -3.14159 0.00000 0.00000 0.00012 0.00012 -3.14147 D32 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 D33 0.00003 0.00000 0.00000 0.00304 0.00301 0.00304 D34 -3.14159 0.00000 0.00000 0.00089 0.00098 -3.14061 D35 -3.14156 0.00000 0.00000 0.00316 0.00309 -3.13847 D36 0.00001 0.00000 0.00000 0.00101 0.00106 0.00107 D37 0.00050 0.00000 0.00000 0.02555 0.02530 0.02580 D38 1.89123 0.00149 0.00000 0.00868 0.00877 1.90000 D39 -1.89027 -0.00149 0.00000 0.03156 0.03146 -1.85881 D40 -2.11745 -0.00001 0.00000 0.02092 0.02147 -2.09597 D41 -0.22672 0.00148 0.00000 0.00405 0.00494 -0.22178 D42 2.27497 -0.00150 0.00000 0.02693 0.02763 2.30260 D43 2.11843 0.00001 0.00000 0.02909 0.02806 2.14650 D44 -2.27402 0.00150 0.00000 0.01222 0.01153 -2.26249 D45 0.22767 -0.00148 0.00000 0.03509 0.03422 0.26188 D46 -0.00050 0.00000 0.00000 -0.02555 -0.02521 -0.02571 D47 -1.89120 -0.00149 0.00000 -0.00171 -0.00170 -1.89290 D48 1.89024 0.00149 0.00000 -0.03855 -0.03848 1.85176 D49 2.11743 0.00001 0.00000 -0.02507 -0.02541 2.09202 D50 0.22672 -0.00148 0.00000 -0.00122 -0.00190 0.22483 D51 -2.27502 0.00150 0.00000 -0.03806 -0.03868 -2.31369 D52 -2.11842 -0.00001 0.00000 -0.02495 -0.02400 -2.14242 D53 2.27406 -0.00150 0.00000 -0.00111 -0.00049 2.27358 D54 -0.22768 0.00148 0.00000 -0.03795 -0.03727 -0.26495 Item Value Threshold Converged? Maximum Force 0.065535 0.000450 NO RMS Force 0.009067 0.000300 NO Maximum Displacement 0.138305 0.001800 NO RMS Displacement 0.040715 0.001200 NO Predicted change in Energy= 1.605005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829284 -0.682790 -0.012737 2 6 0 0.849476 0.734860 -0.012893 3 6 0 2.099995 1.394798 0.002027 4 6 0 3.300914 0.693051 0.012996 5 6 0 3.281705 -0.705835 0.012962 6 6 0 2.062256 -1.375063 0.002066 7 6 0 -0.351717 -1.530914 -0.020135 8 6 0 -0.309699 1.603170 -0.021136 9 1 0 2.117222 2.485133 0.002771 10 1 0 4.248599 1.228488 0.021350 11 1 0 4.214457 -1.266887 0.021322 12 1 0 2.052128 -2.465501 0.003020 13 1 0 -0.623237 -2.019635 -0.942514 14 1 0 -0.616085 2.062559 -0.942896 15 16 0 -2.231440 -0.052480 0.025484 16 8 0 -2.883721 -0.072717 -1.236885 17 8 0 -2.840140 -0.073252 1.309174 18 1 0 -0.596309 -2.063943 0.885427 19 1 0 -0.590021 2.106936 0.885960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417793 0.000000 3 C 2.435425 1.414050 0.000000 4 C 2.828879 2.451931 1.390962 0.000000 5 C 2.452664 2.827014 2.410232 1.399018 0.000000 6 C 1.414101 2.433687 2.770118 2.410703 1.391057 7 C 1.454005 2.564497 3.817220 4.276544 3.726071 8 C 2.554010 1.448350 2.418797 3.723709 4.269761 9 H 3.419760 2.161222 1.090471 2.147740 3.396823 10 H 3.917379 3.434949 2.155117 1.088516 2.162535 11 H 3.435363 3.915515 3.399395 2.162403 1.088519 12 H 2.161863 3.418908 3.860595 3.396471 2.146714 13 H 2.182077 3.258883 4.468389 4.865247 4.229371 14 H 3.239016 2.185305 2.952265 4.258187 4.875493 15 S 3.125185 3.180160 4.566890 5.582375 5.551738 16 O 3.956910 4.010872 5.340967 6.355967 6.322613 17 O 3.947614 4.001771 5.316835 6.322962 6.289461 18 H 2.178669 3.275755 4.473627 4.852886 4.200553 19 H 3.256479 2.182357 2.919703 4.230900 4.864573 6 7 8 9 10 6 C 0.000000 7 C 2.419100 0.000000 8 C 3.807438 3.134366 0.000000 9 H 3.860587 4.714320 2.582320 0.000000 10 H 3.399844 5.364599 4.573868 2.474322 0.000000 11 H 2.155003 4.573988 5.357893 4.298417 2.495609 12 H 1.090485 2.579235 4.704561 4.951061 4.297717 13 H 2.918832 1.078589 3.751261 5.356922 5.934148 14 H 4.459115 3.719465 1.074500 2.922981 5.028975 15 S 4.492838 2.391904 2.537014 5.034963 6.605436 16 O 5.262489 3.165101 3.303366 5.752284 7.358415 17 O 5.238009 3.175546 3.314099 5.729525 7.321423 18 H 2.884935 1.078883 3.788367 5.369956 5.921137 19 H 4.465441 3.756561 1.074795 2.872668 4.993141 11 12 13 14 15 11 H 0.000000 12 H 2.472383 0.000000 13 H 4.989879 2.872352 0.000000 14 H 5.945507 5.340172 4.082200 0.000000 15 S 6.559297 4.916515 2.719013 2.832052 0.000000 16 O 7.307068 5.623644 2.997821 3.128579 1.421075 17 O 7.269846 5.600284 3.711222 3.818367 1.420848 18 H 4.952317 2.820303 1.828676 4.513444 2.731143 19 H 5.934078 5.354224 4.513647 1.829579 2.845655 16 17 18 19 16 O 0.000000 17 O 2.546432 0.000000 18 H 3.701546 3.029388 0.000000 19 H 3.810304 3.161545 4.170884 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 0.825418 -0.684455 -0.018796 2 6 0 0.870810 0.732611 -0.017463 3 6 0 2.132811 1.370195 0.001949 4 6 0 3.321026 0.647195 0.015885 5 6 0 3.276951 -0.751128 0.014382 6 6 0 2.045837 -1.398556 -0.000918 7 6 0 -0.370445 -1.511439 -0.030663 8 6 0 -0.272715 1.621402 -0.028378 9 1 0 2.169417 2.460050 0.003843 10 1 0 4.278049 1.165689 0.027678 11 1 0 4.199551 -1.328684 0.025032 12 1 0 2.016322 -2.488642 -0.001094 13 1 0 -0.647771 -1.994376 -0.954360 14 1 0 -0.568047 2.087044 -0.950607 15 16 0 -2.223720 0.000140 0.010693 16 8 0 -2.872370 -0.007293 -1.253685 17 8 0 -2.836641 -0.011029 1.292493 18 1 0 -0.627261 -2.040898 0.873609 19 1 0 -0.546827 2.129208 0.878363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315927 0.5579487 0.4993941 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3696851681 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000514 -0.000714 0.005225 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.593472870785E-01 A.U. after 19 cycles NFock= 18 Conv=0.67D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000783457 -0.001229570 -0.000210162 2 6 0.001382232 0.000544178 -0.000186847 3 6 0.000135726 -0.000048457 0.000388145 4 6 -0.000086500 -0.000058945 0.000003382 5 6 -0.000110656 0.000066695 0.000008920 6 6 0.000141263 0.000064577 0.000369620 7 6 -0.051377202 0.039443629 0.001198154 8 6 -0.047906651 -0.039862926 0.001102131 9 1 0.000003581 -0.000012398 -0.000008011 10 1 -0.000014478 -0.000011547 -0.000028117 11 1 -0.000006748 0.000008314 -0.000030082 12 1 -0.000016011 0.000007523 -0.000015255 13 1 0.001099551 -0.000798003 -0.000101774 14 1 0.000526582 0.000661575 -0.000484054 15 16 0.094419638 0.001709726 -0.002111415 16 8 -0.000675856 -0.000228298 0.000244057 17 8 -0.000551834 -0.000247678 -0.000142091 18 1 0.001327674 -0.001343186 -0.000209380 19 1 0.000926230 0.001334791 0.000212777 ------------------------------------------------------------------- Cartesian Forces: Max 0.094419638 RMS 0.017279664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058019794 RMS 0.007904190 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04149 -0.00448 -0.00377 0.00417 0.00934 Eigenvalues --- 0.01064 0.01145 0.01240 0.01747 0.02195 Eigenvalues --- 0.02216 0.02645 0.02703 0.02790 0.02949 Eigenvalues --- 0.03371 0.03407 0.03571 0.04203 0.04491 Eigenvalues --- 0.05036 0.05139 0.05170 0.06173 0.08695 Eigenvalues --- 0.10906 0.10936 0.11279 0.11281 0.13145 Eigenvalues --- 0.15042 0.15303 0.16495 0.23045 0.25712 Eigenvalues --- 0.25779 0.26211 0.26507 0.27086 0.27168 Eigenvalues --- 0.27772 0.28124 0.39348 0.40238 0.47333 Eigenvalues --- 0.50033 0.51312 0.52601 0.53456 0.54333 Eigenvalues --- 0.68225 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A28 A22 1 -0.67712 -0.61842 0.18071 0.10208 0.09771 D22 D19 A24 A30 D12 1 -0.09647 -0.09499 0.09417 0.09398 0.08068 RFO step: Lambda0=6.074647659D-02 Lambda=-1.29429348D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.04184135 RMS(Int)= 0.00598411 Iteration 2 RMS(Cart)= 0.00842999 RMS(Int)= 0.00077178 Iteration 3 RMS(Cart)= 0.00002604 RMS(Int)= 0.00077160 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67924 -0.00406 0.00000 0.00309 0.00295 2.68220 R2 2.67226 -0.00032 0.00000 0.00214 0.00213 2.67439 R3 2.74767 -0.00196 0.00000 -0.00721 -0.00703 2.74064 R4 2.67217 -0.00030 0.00000 0.00155 0.00150 2.67367 R5 2.73698 -0.00128 0.00000 -0.01615 -0.01642 2.72056 R6 2.62854 0.00022 0.00000 -0.00096 -0.00095 2.62759 R7 2.06069 -0.00001 0.00000 0.00029 0.00029 2.06099 R8 2.64376 0.00056 0.00000 0.00007 0.00012 2.64389 R9 2.05700 -0.00002 0.00000 -0.00003 -0.00003 2.05697 R10 2.62872 0.00022 0.00000 -0.00085 -0.00081 2.62791 R11 2.05700 -0.00001 0.00000 0.00008 0.00008 2.05708 R12 2.06072 -0.00001 0.00000 0.00042 0.00042 2.06114 R13 2.03824 0.00017 0.00000 -0.00050 -0.00050 2.03774 R14 4.52004 -0.05802 0.00000 -0.01456 -0.01426 4.50578 R15 2.03879 0.00019 0.00000 0.00066 0.00066 2.03945 R16 2.03051 0.00055 0.00000 -0.00616 -0.00616 2.02435 R17 4.79426 -0.05636 0.00000 0.26304 0.26286 5.05712 R18 2.03107 0.00056 0.00000 -0.00501 -0.00501 2.02606 R19 2.68544 0.00010 0.00000 -0.00128 -0.00128 2.68417 R20 2.68501 0.00011 0.00000 -0.00199 -0.00199 2.68302 A1 2.06813 0.00104 0.00000 -0.00397 -0.00401 2.06412 A2 2.20783 -0.00533 0.00000 0.01026 0.01010 2.21792 A3 2.00722 0.00430 0.00000 -0.00633 -0.00617 2.00104 A4 2.07059 0.00113 0.00000 0.00020 0.00036 2.07096 A5 2.19945 -0.00558 0.00000 -0.00029 -0.00095 2.19850 A6 2.01313 0.00444 0.00000 0.00005 0.00051 2.01364 A7 2.12722 -0.00109 0.00000 0.00182 0.00170 2.12893 A8 2.07216 0.00055 0.00000 -0.00187 -0.00181 2.07035 A9 2.08380 0.00054 0.00000 0.00004 0.00009 2.08389 A10 2.08587 -0.00002 0.00000 -0.00111 -0.00112 2.08476 A11 2.09852 0.00001 0.00000 0.00048 0.00049 2.09901 A12 2.09879 0.00001 0.00000 0.00063 0.00063 2.09942 A13 2.08643 0.00000 0.00000 -0.00028 -0.00026 2.08617 A14 2.09857 0.00000 0.00000 0.00025 0.00024 2.09881 A15 2.09819 0.00000 0.00000 0.00003 0.00002 2.09820 A16 2.12811 -0.00105 0.00000 0.00330 0.00326 2.13137 A17 2.07309 0.00051 0.00000 -0.00164 -0.00162 2.07147 A18 2.08198 0.00054 0.00000 -0.00167 -0.00165 2.08033 A19 2.06363 -0.00034 0.00000 0.01001 0.01053 2.07416 A20 1.85217 -0.00022 0.00000 0.04878 0.04907 1.90124 A21 2.05788 -0.00053 0.00000 -0.00147 -0.00108 2.05680 A22 1.66950 0.00094 0.00000 -0.05479 -0.05436 1.61515 A23 2.02290 -0.00014 0.00000 0.01121 0.00967 2.03256 A24 1.68223 0.00119 0.00000 -0.03215 -0.03295 1.64928 A25 2.08221 -0.00007 0.00000 0.02728 0.02356 2.10577 A26 1.78738 -0.00071 0.00000 -0.01751 -0.01788 1.76950 A27 2.07709 -0.00032 0.00000 0.01633 0.01400 2.09108 A28 1.64966 0.00074 0.00000 -0.07826 -0.07769 1.57197 A29 2.03671 -0.00011 0.00000 0.01833 0.01331 2.05002 A30 1.66374 0.00114 0.00000 -0.04611 -0.04511 1.61863 A31 1.37733 0.01183 0.00000 -0.04293 -0.04318 1.33415 A32 1.91237 -0.00250 0.00000 -0.01556 -0.01553 1.89684 A33 1.92289 -0.00238 0.00000 0.00367 0.00364 1.92654 A34 1.91841 -0.00228 0.00000 -0.00586 -0.00641 1.91200 A35 1.92906 -0.00211 0.00000 0.01610 0.01580 1.94486 A36 2.22147 0.00147 0.00000 0.01842 0.01830 2.23976 D1 -0.00023 0.00000 0.00000 -0.00069 -0.00100 -0.00123 D2 -3.13670 0.00007 0.00000 0.00925 0.00859 -3.12811 D3 3.13592 -0.00006 0.00000 -0.01085 -0.01129 3.12463 D4 -0.00054 0.00001 0.00000 -0.00092 -0.00170 -0.00225 D5 -0.00285 -0.00005 0.00000 -0.00527 -0.00502 -0.00787 D6 3.14079 -0.00002 0.00000 -0.00125 -0.00116 3.13963 D7 -3.13962 0.00004 0.00000 0.00370 0.00396 -3.13566 D8 0.00402 0.00007 0.00000 0.00771 0.00782 0.01184 D9 1.82069 0.00082 0.00000 -0.06716 -0.06729 1.75340 D10 -0.02523 -0.00003 0.00000 -0.03595 -0.03701 -0.06224 D11 -1.88408 -0.00110 0.00000 -0.02716 -0.02750 -1.91158 D12 -1.32618 0.00075 0.00000 -0.07701 -0.07726 -1.40344 D13 3.11109 -0.00010 0.00000 -0.04580 -0.04698 3.06411 D14 1.25224 -0.00118 0.00000 -0.03701 -0.03747 1.21477 D15 0.00316 0.00005 0.00000 0.00623 0.00639 0.00955 D16 -3.14071 0.00002 0.00000 0.00174 0.00175 -3.13896 D17 3.14017 -0.00005 0.00000 -0.00267 -0.00220 3.13797 D18 -0.00371 -0.00007 0.00000 -0.00715 -0.00684 -0.01055 D19 -1.76443 -0.00043 0.00000 0.12788 0.12880 -1.63563 D20 0.02407 -0.00001 0.00000 0.03267 0.03212 0.05619 D21 1.82763 0.00081 0.00000 -0.02762 -0.02822 1.79941 D22 1.38214 -0.00035 0.00000 0.13753 0.13811 1.52025 D23 -3.11254 0.00007 0.00000 0.04232 0.04142 -3.07112 D24 -1.30898 0.00089 0.00000 -0.01797 -0.01891 -1.32789 D25 -0.00303 -0.00005 0.00000 -0.00582 -0.00577 -0.00880 D26 3.13836 -0.00004 0.00000 -0.00633 -0.00639 3.13197 D27 3.14086 -0.00002 0.00000 -0.00130 -0.00109 3.13977 D28 -0.00094 -0.00001 0.00000 -0.00181 -0.00171 -0.00265 D29 -0.00009 0.00000 0.00000 -0.00021 -0.00032 -0.00041 D30 3.14142 0.00000 0.00000 -0.00053 -0.00059 3.14083 D31 -3.14147 0.00000 0.00000 0.00030 0.00030 -3.14118 D32 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00007 D33 0.00304 0.00005 0.00000 0.00578 0.00575 0.00880 D34 -3.14061 0.00001 0.00000 0.00175 0.00188 -3.13873 D35 -3.13847 0.00004 0.00000 0.00610 0.00602 -3.13245 D36 0.00107 0.00001 0.00000 0.00207 0.00214 0.00321 D37 0.02580 0.00025 0.00000 0.03553 0.03524 0.06104 D38 1.90000 0.00174 0.00000 0.01738 0.01752 1.91753 D39 -1.85881 -0.00152 0.00000 0.03248 0.03241 -1.82640 D40 -2.09597 0.00031 0.00000 0.03229 0.03269 -2.06328 D41 -0.22178 0.00180 0.00000 0.01414 0.01498 -0.20680 D42 2.30260 -0.00146 0.00000 0.02925 0.02986 2.33246 D43 2.14650 0.00009 0.00000 0.03587 0.03491 2.18140 D44 -2.26249 0.00157 0.00000 0.01773 0.01719 -2.24530 D45 0.26188 -0.00168 0.00000 0.03283 0.03208 0.29396 D46 -0.02571 -0.00024 0.00000 -0.03514 -0.03465 -0.06036 D47 -1.89290 -0.00156 0.00000 -0.00537 -0.00542 -1.89832 D48 1.85176 0.00130 0.00000 -0.04680 -0.04687 1.80489 D49 2.09202 -0.00024 0.00000 -0.03442 -0.03439 2.05763 D50 0.22483 -0.00157 0.00000 -0.00466 -0.00516 0.21967 D51 -2.31369 0.00130 0.00000 -0.04609 -0.04661 -2.36031 D52 -2.14242 -0.00009 0.00000 -0.03359 -0.03246 -2.17488 D53 2.27358 -0.00141 0.00000 -0.00383 -0.00323 2.27034 D54 -0.26495 0.00145 0.00000 -0.04526 -0.04468 -0.30963 Item Value Threshold Converged? Maximum Force 0.058020 0.000450 NO RMS Force 0.007904 0.000300 NO Maximum Displacement 0.156796 0.001800 NO RMS Displacement 0.046732 0.001200 NO Predicted change in Energy= 1.399074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831446 -0.655510 -0.032448 2 6 0 0.873942 0.763210 -0.033184 3 6 0 2.134629 1.404285 0.005344 4 6 0 3.325218 0.686548 0.032384 5 6 0 3.285441 -0.711970 0.032154 6 6 0 2.056738 -1.362684 0.005402 7 6 0 -0.351160 -1.494860 -0.048613 8 6 0 -0.265288 1.643203 -0.052976 9 1 0 2.166543 2.494443 0.007275 10 1 0 4.280147 1.208588 0.052777 11 1 0 4.209556 -1.286914 0.052437 12 1 0 2.032033 -2.453108 0.008086 13 1 0 -0.662737 -1.936662 -0.981628 14 1 0 -0.645714 2.023353 -0.979433 15 16 0 -2.286623 -0.106777 0.062615 16 8 0 -2.950230 -0.150009 -1.192492 17 8 0 -2.856481 -0.156077 1.362095 18 1 0 -0.590561 -2.045852 0.847958 19 1 0 -0.573230 2.136772 0.847610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419357 0.000000 3 C 2.437718 1.414847 0.000000 4 C 2.832706 2.453351 1.390460 0.000000 5 C 2.455494 2.827676 2.409070 1.399084 0.000000 6 C 1.415227 2.433089 2.768065 2.410212 1.390631 7 C 1.450286 2.569046 3.819306 4.275613 3.720794 8 C 2.547023 1.439661 2.412485 3.716747 4.261661 9 H 3.421442 2.160930 1.090627 2.147473 3.396120 10 H 3.921181 3.436274 2.154947 1.088499 2.162963 11 H 3.437659 3.916205 3.398543 2.162640 1.088559 12 H 2.162039 3.418711 3.858758 3.395638 2.145500 13 H 2.185149 3.248114 4.467807 4.879882 4.256258 14 H 3.202357 2.189224 3.013858 4.310351 4.894821 15 S 3.167413 3.279517 4.672693 5.667719 5.604916 16 O 3.987769 4.099055 5.450360 6.448364 6.379588 17 O 3.974291 4.087536 5.402469 6.378993 6.308800 18 H 2.174918 3.288163 4.476617 4.844017 4.179494 19 H 3.247223 2.181004 2.928899 4.238589 4.865145 6 7 8 9 10 6 C 0.000000 7 C 2.412128 0.000000 8 C 3.798759 3.139241 0.000000 9 H 3.858690 4.717678 2.577215 0.000000 10 H 3.399593 5.363573 4.567390 2.474433 0.000000 11 H 2.154664 4.566572 5.349852 4.298209 2.496500 12 H 1.090707 2.569254 4.696933 4.949379 4.296979 13 H 2.949445 1.078326 3.719650 5.349528 5.949344 14 H 4.442791 3.651166 1.071242 3.017334 5.098373 15 S 4.521655 2.384358 2.676114 5.157528 6.697220 16 O 5.289164 3.142013 3.423890 5.883360 7.461557 17 O 5.237961 3.171603 3.457473 5.838798 7.382959 18 H 2.860911 1.079233 3.811379 5.377978 5.911640 19 H 4.457829 3.747170 1.072145 2.887983 5.004853 11 12 13 14 15 11 H 0.000000 12 H 2.470542 0.000000 13 H 5.023017 2.916854 0.000000 14 H 5.966261 5.308882 3.960052 0.000000 15 S 6.602512 4.915185 2.660062 2.883730 0.000000 16 O 7.355605 5.618594 2.910192 3.174852 1.420400 17 O 7.274810 5.568416 3.670972 3.888464 1.419795 18 H 4.924425 2.783746 1.834262 4.461034 2.693214 19 H 5.935399 5.344080 4.466206 1.831995 2.930093 16 17 18 19 16 O 0.000000 17 O 2.556314 0.000000 18 H 3.650437 2.994992 0.000000 19 H 3.878339 3.276444 4.182660 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 0.825131 -0.658693 -0.048487 2 6 0 0.919314 0.757518 -0.041356 3 6 0 2.202206 1.351962 0.009791 4 6 0 3.365607 0.591135 0.041701 5 6 0 3.274884 -0.804982 0.033732 6 6 0 2.023515 -1.410286 -0.005457 7 6 0 -0.387129 -1.454241 -0.077757 8 6 0 -0.186903 1.678581 -0.064780 9 1 0 2.273819 2.440206 0.017760 10 1 0 4.338750 1.077873 0.071846 11 1 0 4.177251 -1.413358 0.057699 12 1 0 1.959062 -2.499083 -0.008762 13 1 0 -0.707604 -1.879657 -1.015362 14 1 0 -0.546269 2.077038 -0.991951 15 16 0 -2.271490 0.002959 0.026726 16 8 0 -2.926810 -0.009684 -1.233405 17 8 0 -2.852485 -0.032086 1.321729 18 1 0 -0.653164 -2.000657 0.814094 19 1 0 -0.483388 2.178498 0.836150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3268763 0.5451640 0.4895280 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 327.3604362453 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002321 -0.000866 0.005448 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729984837296E-01 A.U. after 20 cycles NFock= 19 Conv=0.44D-08 -V/T= 1.0021 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 0.000383122 -0.003008333 -0.001023711 2 6 0.001811456 0.001446346 -0.000798848 3 6 0.000895427 -0.000099645 0.001530086 4 6 -0.000397814 0.000433634 0.000016254 5 6 -0.000468397 -0.000380038 0.000042121 6 6 0.000858861 0.000082217 0.001444969 7 6 -0.046994311 0.033801737 0.002593452 8 6 -0.040685679 -0.033961305 0.002167442 9 1 0.000001842 -0.000030739 -0.000041568 10 1 -0.000001262 -0.000016782 -0.000116931 11 1 0.000015102 0.000006110 -0.000126919 12 1 -0.000033214 0.000020592 -0.000066711 13 1 0.001568778 -0.000782652 -0.000415726 14 1 0.000115677 0.000335625 -0.001262402 15 16 0.080235163 0.002961746 -0.004016100 16 8 -0.001026401 -0.000500023 0.000325626 17 8 -0.000708587 -0.000598600 -0.000057584 18 1 0.002515589 -0.002723722 -0.000631722 19 1 0.001914650 0.003013834 0.000438273 ------------------------------------------------------------------- Cartesian Forces: Max 0.080235163 RMS 0.014921457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049120247 RMS 0.006574654 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04824 -0.00493 -0.00338 0.00416 0.00915 Eigenvalues --- 0.01063 0.01144 0.01240 0.01747 0.02193 Eigenvalues --- 0.02212 0.02645 0.02699 0.02788 0.02949 Eigenvalues --- 0.03396 0.03403 0.03562 0.04185 0.04480 Eigenvalues --- 0.05016 0.05075 0.05172 0.06172 0.08687 Eigenvalues --- 0.10843 0.10906 0.11275 0.11278 0.13111 Eigenvalues --- 0.15042 0.15301 0.16491 0.23014 0.25711 Eigenvalues --- 0.25778 0.26211 0.26504 0.27065 0.27161 Eigenvalues --- 0.27770 0.28123 0.39324 0.40172 0.47299 Eigenvalues --- 0.50033 0.51311 0.52583 0.53455 0.54332 Eigenvalues --- 0.68216 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.68726 -0.60158 0.17799 -0.12738 -0.12136 A28 A22 D12 D9 A24 1 0.11502 0.10365 0.09791 0.09248 0.08818 RFO step: Lambda0=4.528298892D-02 Lambda=-1.71402582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.05193101 RMS(Int)= 0.00565409 Iteration 2 RMS(Cart)= 0.00788894 RMS(Int)= 0.00066895 Iteration 3 RMS(Cart)= 0.00002401 RMS(Int)= 0.00066878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68220 -0.00204 0.00000 0.00494 0.00480 2.68699 R2 2.67439 0.00014 0.00000 0.00429 0.00427 2.67866 R3 2.74064 -0.00182 0.00000 -0.01032 -0.01009 2.73055 R4 2.67367 0.00021 0.00000 0.00302 0.00297 2.67664 R5 2.72056 -0.00017 0.00000 -0.01533 -0.01565 2.70491 R6 2.62759 -0.00019 0.00000 -0.00303 -0.00301 2.62458 R7 2.06099 -0.00003 0.00000 0.00017 0.00017 2.06115 R8 2.64389 0.00080 0.00000 0.00221 0.00228 2.64616 R9 2.05697 -0.00001 0.00000 -0.00003 -0.00003 2.05694 R10 2.62791 -0.00016 0.00000 -0.00294 -0.00289 2.62502 R11 2.05708 0.00001 0.00000 0.00025 0.00025 2.05733 R12 2.06114 -0.00002 0.00000 0.00043 0.00043 2.06157 R13 2.03774 0.00023 0.00000 -0.00065 -0.00065 2.03709 R14 4.50578 -0.04912 0.00000 -0.01140 -0.01103 4.49476 R15 2.03945 0.00031 0.00000 0.00191 0.00191 2.04136 R16 2.02435 0.00117 0.00000 -0.00192 -0.00192 2.02243 R17 5.05712 -0.04577 0.00000 0.25862 0.25840 5.31552 R18 2.02606 0.00121 0.00000 0.00024 0.00024 2.02630 R19 2.68417 0.00021 0.00000 -0.00087 -0.00087 2.68330 R20 2.68302 0.00025 0.00000 -0.00214 -0.00214 2.68088 A1 2.06412 0.00059 0.00000 -0.00556 -0.00561 2.05851 A2 2.21792 -0.00412 0.00000 0.00755 0.00727 2.22519 A3 2.00104 0.00353 0.00000 -0.00223 -0.00207 1.99898 A4 2.07096 0.00077 0.00000 0.00105 0.00122 2.07218 A5 2.19850 -0.00460 0.00000 -0.00580 -0.00670 2.19180 A6 2.01364 0.00383 0.00000 0.00453 0.00512 2.01876 A7 2.12893 -0.00086 0.00000 0.00135 0.00119 2.13011 A8 2.07035 0.00043 0.00000 -0.00228 -0.00222 2.06813 A9 2.08389 0.00043 0.00000 0.00088 0.00093 2.08482 A10 2.08476 0.00012 0.00000 -0.00097 -0.00099 2.08377 A11 2.09901 -0.00005 0.00000 0.00131 0.00132 2.10032 A12 2.09942 -0.00007 0.00000 -0.00034 -0.00033 2.09909 A13 2.08617 0.00018 0.00000 0.00033 0.00034 2.08651 A14 2.09881 -0.00010 0.00000 -0.00093 -0.00093 2.09788 A15 2.09820 -0.00008 0.00000 0.00060 0.00059 2.09880 A16 2.13137 -0.00079 0.00000 0.00364 0.00356 2.13493 A17 2.07147 0.00036 0.00000 -0.00307 -0.00305 2.06842 A18 2.08033 0.00043 0.00000 -0.00062 -0.00059 2.07974 A19 2.07416 -0.00054 0.00000 0.01375 0.01459 2.08875 A20 1.90124 0.00004 0.00000 0.05318 0.05325 1.95449 A21 2.05680 -0.00107 0.00000 -0.01048 -0.01047 2.04633 A22 1.61515 0.00129 0.00000 -0.05885 -0.05825 1.55690 A23 2.03256 -0.00006 0.00000 0.00639 0.00542 2.03798 A24 1.64928 0.00203 0.00000 -0.01515 -0.01581 1.63347 A25 2.10577 0.00006 0.00000 0.02569 0.02191 2.12769 A26 1.76950 -0.00101 0.00000 -0.01354 -0.01411 1.75538 A27 2.09108 -0.00061 0.00000 0.00404 0.00299 2.09408 A28 1.57197 0.00071 0.00000 -0.09323 -0.09271 1.47926 A29 2.05002 0.00004 0.00000 0.00412 0.00100 2.05102 A30 1.61863 0.00217 0.00000 -0.01201 -0.01093 1.60770 A31 1.33415 0.00964 0.00000 -0.04674 -0.04706 1.28708 A32 1.89684 -0.00212 0.00000 -0.02696 -0.02703 1.86981 A33 1.92654 -0.00183 0.00000 0.01003 0.01022 1.93676 A34 1.91200 -0.00171 0.00000 -0.01476 -0.01591 1.89609 A35 1.94486 -0.00118 0.00000 0.03279 0.03257 1.97743 A36 2.23976 0.00084 0.00000 0.01603 0.01579 2.25556 D1 -0.00123 0.00001 0.00000 -0.00095 -0.00133 -0.00256 D2 -3.12811 0.00023 0.00000 0.01869 0.01784 -3.11027 D3 3.12463 -0.00019 0.00000 -0.02116 -0.02177 3.10286 D4 -0.00225 0.00003 0.00000 -0.00152 -0.00260 -0.00485 D5 -0.00787 -0.00017 0.00000 -0.01102 -0.01073 -0.01860 D6 3.13963 -0.00003 0.00000 -0.00215 -0.00206 3.13757 D7 -3.13566 0.00007 0.00000 0.00662 0.00700 -3.12865 D8 0.01184 0.00021 0.00000 0.01549 0.01567 0.02752 D9 1.75340 0.00108 0.00000 -0.08299 -0.08301 1.67039 D10 -0.06224 -0.00029 0.00000 -0.05136 -0.05260 -0.11485 D11 -1.91158 -0.00230 0.00000 -0.06169 -0.06188 -1.97346 D12 -1.40344 0.00086 0.00000 -0.10260 -0.10289 -1.50632 D13 3.06411 -0.00050 0.00000 -0.07097 -0.07248 2.99162 D14 1.21477 -0.00251 0.00000 -0.08130 -0.08176 1.13301 D15 0.00955 0.00015 0.00000 0.01236 0.01259 0.02214 D16 -3.13896 0.00004 0.00000 0.00288 0.00293 -3.13604 D17 3.13797 -0.00011 0.00000 -0.00531 -0.00481 3.13316 D18 -0.01055 -0.00022 0.00000 -0.01479 -0.01447 -0.02502 D19 -1.63563 -0.00013 0.00000 0.15458 0.15526 -1.48037 D20 0.05619 0.00011 0.00000 0.04186 0.04096 0.09715 D21 1.79941 0.00189 0.00000 0.02042 0.02016 1.81957 D22 1.52025 0.00010 0.00000 0.17367 0.17394 1.69419 D23 -3.07112 0.00034 0.00000 0.06096 0.05964 -3.01148 D24 -1.32789 0.00211 0.00000 0.03952 0.03884 -1.28906 D25 -0.00880 -0.00016 0.00000 -0.01187 -0.01183 -0.02062 D26 3.13197 -0.00016 0.00000 -0.01324 -0.01332 3.11865 D27 3.13977 -0.00005 0.00000 -0.00230 -0.00206 3.13771 D28 -0.00265 -0.00005 0.00000 -0.00368 -0.00355 -0.00620 D29 -0.00041 0.00001 0.00000 -0.00022 -0.00036 -0.00076 D30 3.14083 -0.00001 0.00000 -0.00149 -0.00155 3.13929 D31 -3.14118 0.00001 0.00000 0.00115 0.00114 -3.14004 D32 0.00007 -0.00001 0.00000 -0.00012 -0.00005 0.00001 D33 0.00880 0.00016 0.00000 0.01176 0.01176 0.02055 D34 -3.13873 0.00002 0.00000 0.00285 0.00302 -3.13571 D35 -3.13245 0.00017 0.00000 0.01303 0.01295 -3.11950 D36 0.00321 0.00004 0.00000 0.00412 0.00421 0.00743 D37 0.06104 0.00066 0.00000 0.04750 0.04723 0.10827 D38 1.91753 0.00188 0.00000 0.02270 0.02298 1.94050 D39 -1.82640 -0.00133 0.00000 0.02816 0.02813 -1.79827 D40 -2.06328 0.00068 0.00000 0.04382 0.04408 -2.01920 D41 -0.20680 0.00190 0.00000 0.01901 0.01983 -0.18697 D42 2.33246 -0.00130 0.00000 0.02448 0.02498 2.35744 D43 2.18140 0.00041 0.00000 0.04524 0.04454 2.22594 D44 -2.24530 0.00163 0.00000 0.02043 0.02028 -2.22501 D45 0.29396 -0.00157 0.00000 0.02590 0.02544 0.31940 D46 -0.06036 -0.00061 0.00000 -0.04596 -0.04526 -0.10561 D47 -1.89832 -0.00151 0.00000 -0.00519 -0.00553 -1.90385 D48 1.80489 0.00081 0.00000 -0.05522 -0.05562 1.74927 D49 2.05763 -0.00050 0.00000 -0.04329 -0.04231 2.01532 D50 0.21967 -0.00140 0.00000 -0.00252 -0.00259 0.21708 D51 -2.36031 0.00092 0.00000 -0.05255 -0.05268 -2.41298 D52 -2.17488 -0.00037 0.00000 -0.04457 -0.04324 -2.21812 D53 2.27034 -0.00126 0.00000 -0.00380 -0.00351 2.26683 D54 -0.30963 0.00106 0.00000 -0.05383 -0.05361 -0.36323 Item Value Threshold Converged? Maximum Force 0.049120 0.000450 NO RMS Force 0.006575 0.000300 NO Maximum Displacement 0.190931 0.001800 NO RMS Displacement 0.055926 0.001200 NO Predicted change in Energy= 9.647973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832410 -0.627745 -0.063584 2 6 0 0.899314 0.792575 -0.065382 3 6 0 2.169713 1.414365 0.010145 4 6 0 3.347705 0.680305 0.059522 5 6 0 3.286203 -0.718632 0.059486 6 6 0 2.049815 -1.349981 0.011064 7 6 0 -0.353849 -1.452384 -0.088615 8 6 0 -0.223898 1.679214 -0.098627 9 1 0 2.216315 2.504079 0.013810 10 1 0 4.310286 1.187180 0.095733 11 1 0 4.201478 -1.307024 0.095713 12 1 0 2.009042 -2.440138 0.016933 13 1 0 -0.717707 -1.835626 -1.028176 14 1 0 -0.693648 1.962875 -1.017459 15 16 0 -2.340615 -0.160777 0.116026 16 8 0 -3.012929 -0.226774 -1.132920 17 8 0 -2.873170 -0.252903 1.427704 18 1 0 -0.565222 -2.041599 0.791768 19 1 0 -0.527575 2.192964 0.792220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421896 0.000000 3 C 2.442136 1.416418 0.000000 4 C 2.837756 2.454144 1.388865 0.000000 5 C 2.458558 2.827823 2.408042 1.400289 0.000000 6 C 1.417488 2.433114 2.766945 2.410171 1.389101 7 C 1.444945 2.571147 3.820519 4.274553 3.716222 8 C 2.537533 1.431377 2.410674 3.712031 4.253878 9 H 3.424837 2.161020 1.090716 2.146691 3.395970 10 H 3.926188 3.437499 2.154296 1.088483 2.163835 11 H 3.440555 3.916447 3.397256 2.163265 1.088690 12 H 2.162340 3.418875 3.857857 3.395732 2.143953 13 H 2.189127 3.232518 4.469647 4.903118 4.296741 14 H 3.154369 2.193987 3.091224 4.374632 4.918283 15 S 3.212228 3.382149 4.778634 5.750443 5.654687 16 O 4.011345 4.181429 5.555151 6.534705 6.429838 17 O 4.011953 4.189745 5.497264 6.437552 6.326674 18 H 2.164251 3.303349 4.475990 4.822441 4.137627 19 H 3.246284 2.175450 2.914312 4.224071 4.853781 6 7 8 9 10 6 C 0.000000 7 C 2.407908 0.000000 8 C 3.789172 3.134309 0.000000 9 H 3.857655 4.719092 2.578311 0.000000 10 H 3.399129 5.362409 4.564943 2.475004 0.000000 11 H 2.153756 4.561372 5.342223 4.297916 2.496576 12 H 1.090935 2.563211 4.687050 4.948561 4.296437 13 H 2.995839 1.077981 3.669061 5.341092 5.973378 14 H 4.422608 3.555589 1.070225 3.134374 5.184617 15 S 4.549846 2.378522 2.812851 5.279917 6.786154 16 O 5.310524 3.108601 3.532880 6.009787 7.558990 17 O 5.238915 3.175682 3.616822 5.958431 7.446477 18 H 2.815360 1.080243 3.841061 5.385662 5.888978 19 H 4.450348 3.754279 1.072272 2.869085 4.990150 11 12 13 14 15 11 H 0.000000 12 H 2.469196 0.000000 13 H 5.073552 2.982088 0.000000 14 H 5.991131 5.268873 3.798592 0.000000 15 S 6.641783 4.911703 2.597720 2.916709 0.000000 16 O 7.397577 5.607257 2.804892 3.191701 1.419939 17 O 7.275714 5.532655 3.630755 3.954594 1.418662 18 H 4.872938 2.717727 1.837899 4.396090 2.673226 19 H 5.924439 5.338645 4.424876 1.831792 3.047039 16 17 18 19 16 O 0.000000 17 O 2.564568 0.000000 18 H 3.604064 2.988389 0.000000 19 H 3.967149 3.447886 4.234730 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 0.825504 -0.631318 -0.094798 2 6 0 0.971195 0.782932 -0.073349 3 6 0 2.272993 1.331742 0.028496 4 6 0 3.407605 0.532506 0.081633 5 6 0 3.268520 -0.860671 0.058756 6 6 0 1.999771 -1.421326 -0.015696 7 6 0 -0.404256 -1.388086 -0.148257 8 6 0 -0.100478 1.731197 -0.107240 9 1 0 2.379981 2.416986 0.049934 10 1 0 4.396253 0.984339 0.138351 11 1 0 4.149118 -1.499641 0.097621 12 1 0 1.898446 -2.507481 -0.027534 13 1 0 -0.775764 -1.736310 -1.098396 14 1 0 -0.540957 2.054356 -1.027526 15 16 0 -2.318880 0.009036 0.050827 16 8 0 -2.976428 -0.000637 -1.207649 17 8 0 -2.873875 -0.072935 1.353847 18 1 0 -0.660217 -1.977747 0.719908 19 1 0 -0.387487 2.247649 0.787562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3202573 0.5326754 0.4800387 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 326.3912838748 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005750 -0.000700 0.005511 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.821355987914E-01 A.U. after 21 cycles NFock= 20 Conv=0.45D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002900248 -0.005072302 -0.003350967 2 6 -0.002114215 0.003671933 -0.002542014 3 6 0.004167267 -0.000128164 0.004341328 4 6 -0.001772312 0.003190438 0.000021622 5 6 -0.002010043 -0.002911867 0.000085184 6 6 0.003800265 -0.000155984 0.004138873 7 6 -0.036535303 0.027143867 0.003888133 8 6 -0.029679742 -0.027988506 0.003074333 9 1 -0.000020742 -0.000001286 -0.000134702 10 1 0.000046801 -0.000016896 -0.000314857 11 1 0.000066251 -0.000006537 -0.000350314 12 1 -0.000029286 -0.000002533 -0.000175498 13 1 0.000734603 0.000809289 -0.000784585 14 1 -0.001449862 -0.002014113 -0.001232099 15 16 0.062320740 0.003888267 -0.005009255 16 8 -0.001226318 -0.000569331 0.000188263 17 8 -0.000499341 -0.000901891 0.000271749 18 1 0.003388442 -0.004475934 -0.001643169 19 1 0.003713043 0.005541551 -0.000472028 ------------------------------------------------------------------- Cartesian Forces: Max 0.062320740 RMS 0.011802225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037965965 RMS 0.005121042 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05477 -0.00861 -0.00052 0.00416 0.00883 Eigenvalues --- 0.01062 0.01143 0.01240 0.01746 0.02188 Eigenvalues --- 0.02205 0.02645 0.02692 0.02785 0.02948 Eigenvalues --- 0.03392 0.03423 0.03547 0.04166 0.04458 Eigenvalues --- 0.04964 0.05015 0.05155 0.06165 0.08670 Eigenvalues --- 0.10731 0.10906 0.11269 0.11273 0.13036 Eigenvalues --- 0.15040 0.15297 0.16479 0.22908 0.25710 Eigenvalues --- 0.25777 0.26210 0.26497 0.27049 0.27158 Eigenvalues --- 0.27770 0.28123 0.39135 0.40090 0.47250 Eigenvalues --- 0.50033 0.51309 0.52561 0.53444 0.54329 Eigenvalues --- 0.68198 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.66278 -0.60062 0.17167 -0.16659 -0.15412 A28 D12 D9 A22 A24 1 0.13370 0.12920 0.11694 0.11367 0.07787 RFO step: Lambda0=2.670482015D-02 Lambda=-2.62146207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.06496288 RMS(Int)= 0.00410797 Iteration 2 RMS(Cart)= 0.00423588 RMS(Int)= 0.00077431 Iteration 3 RMS(Cart)= 0.00002813 RMS(Int)= 0.00077379 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68699 0.00038 0.00000 0.00357 0.00350 2.69049 R2 2.67866 0.00209 0.00000 0.01906 0.01906 2.69772 R3 2.73055 -0.00356 0.00000 -0.02222 -0.02181 2.70874 R4 2.67664 0.00239 0.00000 0.01881 0.01876 2.69540 R5 2.70491 -0.00218 0.00000 -0.02534 -0.02578 2.67913 R6 2.62458 -0.00186 0.00000 -0.01705 -0.01704 2.60754 R7 2.06115 0.00000 0.00000 0.00020 0.00020 2.06136 R8 2.64616 0.00270 0.00000 0.01677 0.01683 2.66299 R9 2.05694 0.00002 0.00000 0.00022 0.00022 2.05716 R10 2.62502 -0.00170 0.00000 -0.01644 -0.01640 2.60862 R11 2.05733 0.00005 0.00000 0.00058 0.00058 2.05791 R12 2.06157 0.00000 0.00000 0.00047 0.00047 2.06204 R13 2.03709 0.00015 0.00000 -0.00015 -0.00015 2.03694 R14 4.49476 -0.03797 0.00000 -0.02509 -0.02459 4.47016 R15 2.04136 0.00044 0.00000 0.00473 0.00473 2.04610 R16 2.02243 0.00116 0.00000 0.00225 0.00225 2.02468 R17 5.31552 -0.03437 0.00000 0.22225 0.22187 5.53739 R18 2.02630 0.00121 0.00000 0.00523 0.00523 2.03153 R19 2.68330 0.00044 0.00000 0.00055 0.00055 2.68384 R20 2.68088 0.00050 0.00000 -0.00154 -0.00154 2.67934 A1 2.05851 0.00010 0.00000 -0.00682 -0.00694 2.05157 A2 2.22519 -0.00289 0.00000 0.00395 0.00363 2.22882 A3 1.99898 0.00278 0.00000 0.00191 0.00189 2.00086 A4 2.07218 0.00015 0.00000 -0.00056 -0.00037 2.07180 A5 2.19180 -0.00308 0.00000 -0.00730 -0.00858 2.18322 A6 2.01876 0.00291 0.00000 0.00699 0.00770 2.02645 A7 2.13011 -0.00062 0.00000 0.00143 0.00121 2.13132 A8 2.06813 0.00028 0.00000 -0.00776 -0.00770 2.06043 A9 2.08482 0.00034 0.00000 0.00610 0.00614 2.09097 A10 2.08377 0.00043 0.00000 0.00007 0.00002 2.08379 A11 2.10032 -0.00019 0.00000 0.00600 0.00602 2.10634 A12 2.09909 -0.00025 0.00000 -0.00608 -0.00605 2.09304 A13 2.08651 0.00051 0.00000 0.00161 0.00158 2.08809 A14 2.09788 -0.00028 0.00000 -0.00662 -0.00661 2.09126 A15 2.09880 -0.00023 0.00000 0.00501 0.00502 2.10382 A16 2.13493 -0.00058 0.00000 0.00358 0.00347 2.13841 A17 2.06842 0.00025 0.00000 -0.00842 -0.00843 2.05999 A18 2.07974 0.00033 0.00000 0.00463 0.00463 2.08437 A19 2.08875 -0.00034 0.00000 0.02225 0.02336 2.11211 A20 1.95449 0.00002 0.00000 0.05044 0.05029 2.00478 A21 2.04633 -0.00135 0.00000 -0.01955 -0.02039 2.02594 A22 1.55690 0.00090 0.00000 -0.06712 -0.06640 1.49050 A23 2.03798 0.00000 0.00000 -0.00146 -0.00160 2.03638 A24 1.63347 0.00268 0.00000 0.01238 0.01189 1.64536 A25 2.12769 0.00032 0.00000 0.02564 0.02079 2.14847 A26 1.75538 -0.00116 0.00000 -0.01418 -0.01454 1.74084 A27 2.09408 -0.00090 0.00000 -0.00703 -0.00716 2.08692 A28 1.47926 -0.00031 0.00000 -0.12237 -0.12181 1.35746 A29 2.05102 0.00027 0.00000 -0.00500 -0.00448 2.04655 A30 1.60770 0.00362 0.00000 0.04904 0.05006 1.65776 A31 1.28708 0.00691 0.00000 -0.04432 -0.04505 1.24204 A32 1.86981 -0.00180 0.00000 -0.04041 -0.04076 1.82905 A33 1.93676 -0.00115 0.00000 0.01978 0.02012 1.95688 A34 1.89609 -0.00143 0.00000 -0.03220 -0.03389 1.86220 A35 1.97743 -0.00013 0.00000 0.05237 0.05244 2.02987 A36 2.25556 0.00040 0.00000 0.01311 0.01289 2.26845 D1 -0.00256 0.00009 0.00000 0.00172 0.00130 -0.00127 D2 -3.11027 0.00058 0.00000 0.03370 0.03272 -3.07756 D3 3.10286 -0.00042 0.00000 -0.03257 -0.03333 3.06953 D4 -0.00485 0.00007 0.00000 -0.00059 -0.00191 -0.00676 D5 -0.01860 -0.00044 0.00000 -0.02101 -0.02071 -0.03931 D6 3.13757 -0.00007 0.00000 -0.00401 -0.00397 3.13360 D7 -3.12865 0.00012 0.00000 0.00882 0.00936 -3.11929 D8 0.02752 0.00049 0.00000 0.02583 0.02610 0.05362 D9 1.67039 0.00001 0.00000 -0.10626 -0.10613 1.56426 D10 -0.11485 -0.00096 0.00000 -0.06681 -0.06809 -0.18293 D11 -1.97346 -0.00358 0.00000 -0.10434 -0.10414 -2.07760 D12 -1.50632 -0.00053 0.00000 -0.13972 -0.14007 -1.64639 D13 2.99162 -0.00150 0.00000 -0.10027 -0.10202 2.88960 D14 1.13301 -0.00411 0.00000 -0.13780 -0.13807 0.99494 D15 0.02214 0.00031 0.00000 0.01860 0.01886 0.04101 D16 -3.13604 0.00004 0.00000 0.00269 0.00281 -3.13322 D17 3.13316 -0.00024 0.00000 -0.01051 -0.01006 3.12310 D18 -0.02502 -0.00052 0.00000 -0.02642 -0.02611 -0.05113 D19 -1.48037 0.00151 0.00000 0.19720 0.19778 -1.28259 D20 0.09715 0.00048 0.00000 0.04722 0.04605 0.14319 D21 1.81957 0.00381 0.00000 0.09481 0.09450 1.91407 D22 1.69419 0.00203 0.00000 0.22843 0.22860 1.92279 D23 -3.01148 0.00100 0.00000 0.07845 0.07687 -2.93462 D24 -1.28906 0.00434 0.00000 0.12604 0.12532 -1.16374 D25 -0.02062 -0.00038 0.00000 -0.01998 -0.01998 -0.04060 D26 3.11865 -0.00040 0.00000 -0.02247 -0.02259 3.09607 D27 3.13771 -0.00010 0.00000 -0.00380 -0.00353 3.13418 D28 -0.00620 -0.00013 0.00000 -0.00628 -0.00613 -0.01233 D29 -0.00076 0.00003 0.00000 0.00060 0.00046 -0.00030 D30 3.13929 -0.00005 0.00000 -0.00284 -0.00286 3.13643 D31 -3.14004 0.00006 0.00000 0.00307 0.00303 -3.13701 D32 0.00001 -0.00002 0.00000 -0.00037 -0.00029 -0.00028 D33 0.02055 0.00038 0.00000 0.02017 0.02022 0.04078 D34 -3.13571 0.00001 0.00000 0.00296 0.00316 -3.13255 D35 -3.11950 0.00046 0.00000 0.02362 0.02358 -3.09592 D36 0.00743 0.00009 0.00000 0.00641 0.00651 0.01394 D37 0.10827 0.00130 0.00000 0.05815 0.05799 0.16627 D38 1.94050 0.00183 0.00000 0.02191 0.02232 1.96283 D39 -1.79827 -0.00086 0.00000 0.01827 0.01825 -1.78002 D40 -2.01920 0.00125 0.00000 0.05308 0.05318 -1.96602 D41 -0.18697 0.00178 0.00000 0.01683 0.01751 -0.16946 D42 2.35744 -0.00091 0.00000 0.01320 0.01343 2.37088 D43 2.22594 0.00116 0.00000 0.05859 0.05853 2.28447 D44 -2.22501 0.00169 0.00000 0.02234 0.02286 -2.20215 D45 0.31940 -0.00101 0.00000 0.01870 0.01879 0.33819 D46 -0.10561 -0.00118 0.00000 -0.05403 -0.05320 -0.15881 D47 -1.90385 -0.00148 0.00000 -0.00523 -0.00613 -1.90999 D48 1.74927 0.00008 0.00000 -0.05764 -0.05848 1.69078 D49 2.01532 -0.00091 0.00000 -0.04796 -0.04506 1.97026 D50 0.21708 -0.00121 0.00000 0.00084 0.00201 0.21909 D51 -2.41298 0.00035 0.00000 -0.05157 -0.05034 -2.46333 D52 -2.21812 -0.00095 0.00000 -0.05637 -0.05554 -2.27365 D53 2.26683 -0.00125 0.00000 -0.00757 -0.00847 2.25836 D54 -0.36323 0.00032 0.00000 -0.05998 -0.06082 -0.42406 Item Value Threshold Converged? Maximum Force 0.037966 0.000450 NO RMS Force 0.005121 0.000300 NO Maximum Displacement 0.229009 0.001800 NO RMS Displacement 0.066987 0.001200 NO Predicted change in Energy=-1.407536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827162 -0.601239 -0.107331 2 6 0 0.917262 0.819651 -0.110457 3 6 0 2.202597 1.424889 0.016252 4 6 0 3.360531 0.678424 0.093492 5 6 0 3.277642 -0.728327 0.096279 6 6 0 2.042115 -1.339524 0.022243 7 6 0 -0.359627 -1.404420 -0.140106 8 6 0 -0.188105 1.706275 -0.155580 9 1 0 2.258504 2.514271 0.020600 10 1 0 4.332737 1.165211 0.147384 11 1 0 4.187373 -1.324302 0.152131 12 1 0 1.981425 -2.428966 0.033232 13 1 0 -0.794774 -1.714440 -1.076270 14 1 0 -0.771784 1.869183 -1.039158 15 16 0 -2.376810 -0.212196 0.184238 16 8 0 -3.048863 -0.289879 -1.064505 17 8 0 -2.880757 -0.363685 1.500815 18 1 0 -0.515218 -2.058585 0.708542 19 1 0 -0.437744 2.287635 0.713560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423747 0.000000 3 C 2.451997 1.426343 0.000000 4 C 2.845316 2.455830 1.379850 0.000000 5 C 2.462206 2.830259 2.408000 1.409193 0.000000 6 C 1.427573 2.438224 2.769074 2.411516 1.380424 7 C 1.433403 2.564726 3.820266 4.269939 3.707116 8 C 2.521452 1.417737 2.413330 3.702882 4.242891 9 H 3.430963 2.165143 1.090824 2.142455 3.399825 10 H 3.933736 3.442581 2.149913 1.088601 2.168253 11 H 3.446906 3.919070 3.393501 2.167491 1.088998 12 H 2.166256 3.421490 3.860234 3.400211 2.139235 13 H 2.192883 3.207098 4.475849 4.935656 4.351076 14 H 3.086732 2.194739 3.187198 4.447115 4.943088 15 S 3.240649 3.464457 4.866132 5.806765 5.678640 16 O 4.004585 4.227460 5.629059 6.584747 6.447040 17 O 4.048609 4.292020 5.589581 6.482301 6.327051 18 H 2.142777 3.317680 4.472178 4.784447 4.065740 19 H 3.258749 2.161024 2.863908 4.171443 4.825055 6 7 8 9 10 6 C 0.000000 7 C 2.408097 0.000000 8 C 3.779206 3.115459 0.000000 9 H 3.859866 4.715567 2.582594 0.000000 10 H 3.396514 5.357605 4.563174 2.477596 0.000000 11 H 2.149241 4.557086 5.331407 4.297962 2.493758 12 H 1.091186 2.561301 4.673621 4.951012 4.296488 13 H 3.065165 1.077900 3.594024 5.329881 6.006754 14 H 4.397772 3.419743 1.071414 3.274427 5.287683 15 S 4.563333 2.365508 2.930262 5.380198 6.849571 16 O 5.310446 3.054293 3.604818 6.099906 7.620629 17 O 5.231932 3.183057 3.778724 6.073357 7.496919 18 H 2.743722 1.082749 3.876581 5.392384 5.848968 19 H 4.447910 3.790267 1.075037 2.793082 4.933344 11 12 13 14 15 11 H 0.000000 12 H 2.469945 0.000000 13 H 5.146161 3.073894 0.000000 14 H 6.017537 5.215770 3.583888 0.000000 15 S 6.657801 4.891940 2.519614 2.899127 0.000000 16 O 7.410354 5.575349 2.666539 3.138038 1.420228 17 O 7.259491 5.482700 3.580117 3.985590 1.417847 18 H 4.791986 2.612748 1.839060 4.306697 2.673869 19 H 5.895168 5.344300 4.398587 1.832677 3.207696 16 17 18 19 16 O 0.000000 17 O 2.571882 0.000000 18 H 3.562495 3.015984 0.000000 19 H 4.077136 3.690201 4.346913 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 0.818873 -0.601742 -0.159819 2 6 0 1.014100 0.807711 -0.110996 3 6 0 2.337697 1.310429 0.061688 4 6 0 3.435152 0.477215 0.134724 5 6 0 3.248171 -0.918674 0.086199 6 6 0 1.972643 -1.432839 -0.033107 7 6 0 -0.423193 -1.312285 -0.243748 8 6 0 -0.021257 1.775590 -0.145978 9 1 0 2.474096 2.391800 0.105607 10 1 0 4.439363 0.887778 0.224448 11 1 0 4.109787 -1.582608 0.138415 12 1 0 1.831137 -2.514431 -0.061796 13 1 0 -0.859625 -1.557038 -1.198468 14 1 0 -0.571865 2.011504 -1.034293 15 16 0 -2.353035 0.015908 0.083726 16 8 0 -3.001632 0.031005 -1.179659 17 8 0 -2.895389 -0.141872 1.384206 18 1 0 -0.645300 -1.981291 0.578106 19 1 0 -0.245990 2.344281 0.738211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3076994 0.5242481 0.4739976 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 325.7938328740 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011029 -0.000399 0.005321 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.807393098970E-01 A.U. after 21 cycles NFock= 20 Conv=0.27D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012501492 -0.011011632 -0.007851216 2 6 -0.013317802 0.011322094 -0.006233182 3 6 0.011380538 0.000200349 0.009393267 4 6 -0.004442815 0.009999358 -0.000114724 5 6 -0.005323205 -0.009166963 -0.000011185 6 6 0.010302221 -0.001224262 0.009307143 7 6 -0.014326092 0.018863592 0.003757138 8 6 -0.012115839 -0.023681042 0.003543586 9 1 -0.000123064 0.000118478 -0.000254992 10 1 0.000191940 -0.000080849 -0.000537502 11 1 0.000222529 0.000029470 -0.000636727 12 1 -0.000078847 -0.000106379 -0.000284401 13 1 -0.002033650 0.004604026 -0.000582904 14 1 -0.004597898 -0.006314043 0.001033670 15 16 0.037940253 0.005372923 -0.003405793 16 8 -0.001337276 -0.000370471 -0.000274704 17 8 0.000118509 -0.001231225 0.000755943 18 1 0.003803972 -0.006953954 -0.003800880 19 1 0.006238017 0.009630533 -0.003802538 ------------------------------------------------------------------- Cartesian Forces: Max 0.037940253 RMS 0.008805136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021704346 RMS 0.004068104 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06709 -0.01162 0.00369 0.00423 0.00890 Eigenvalues --- 0.01061 0.01143 0.01240 0.01744 0.02181 Eigenvalues --- 0.02200 0.02644 0.02682 0.02781 0.02948 Eigenvalues --- 0.03375 0.03447 0.03541 0.04145 0.04423 Eigenvalues --- 0.04876 0.04981 0.05119 0.06157 0.08658 Eigenvalues --- 0.10585 0.10906 0.11256 0.11266 0.12881 Eigenvalues --- 0.15034 0.15290 0.16437 0.22801 0.25709 Eigenvalues --- 0.25776 0.26207 0.26488 0.27030 0.27152 Eigenvalues --- 0.27769 0.28122 0.38795 0.39933 0.47180 Eigenvalues --- 0.50033 0.51305 0.52513 0.53412 0.54318 Eigenvalues --- 0.68157 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.61334 0.58144 0.21563 0.19556 -0.16730 A31 A28 D9 A22 D54 1 -0.15884 -0.15628 -0.14614 -0.12266 -0.07567 RFO step: Lambda0=4.499238493D-03 Lambda=-3.74288112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.07905977 RMS(Int)= 0.00766652 Iteration 2 RMS(Cart)= 0.00761825 RMS(Int)= 0.00095362 Iteration 3 RMS(Cart)= 0.00009821 RMS(Int)= 0.00094885 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00094885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69049 0.00642 0.00000 0.00779 0.00747 2.69796 R2 2.69772 0.00682 0.00000 0.04608 0.04603 2.74375 R3 2.70874 -0.00970 0.00000 -0.04828 -0.04842 2.66032 R4 2.69540 0.00756 0.00000 0.04983 0.04978 2.74518 R5 2.67913 -0.00960 0.00000 -0.04399 -0.04412 2.63502 R6 2.60754 -0.00506 0.00000 -0.04185 -0.04180 2.56574 R7 2.06136 0.00011 0.00000 0.00034 0.00034 2.06169 R8 2.66299 0.00803 0.00000 0.04629 0.04638 2.70937 R9 2.05716 0.00011 0.00000 0.00069 0.00069 2.05785 R10 2.60862 -0.00464 0.00000 -0.04038 -0.04033 2.56829 R11 2.05791 0.00014 0.00000 0.00091 0.00091 2.05882 R12 2.06204 0.00011 0.00000 0.00037 0.00037 2.06241 R13 2.03694 0.00000 0.00000 0.00151 0.00151 2.03844 R14 4.47016 -0.02163 0.00000 -0.06108 -0.06097 4.40919 R15 2.04610 0.00068 0.00000 0.00834 0.00834 2.05444 R16 2.02468 0.00069 0.00000 0.00966 0.00966 2.03434 R17 5.53739 -0.02170 0.00000 -0.11943 -0.11928 5.41811 R18 2.03153 0.00069 0.00000 0.01196 0.01196 2.04348 R19 2.68384 0.00089 0.00000 0.00463 0.00463 2.68847 R20 2.67934 0.00079 0.00000 0.00129 0.00129 2.68064 A1 2.05157 -0.00070 0.00000 -0.00456 -0.00452 2.04705 A2 2.22882 -0.00149 0.00000 -0.01181 -0.01323 2.21558 A3 2.00086 0.00212 0.00000 0.01393 0.01452 2.01538 A4 2.07180 -0.00098 0.00000 -0.00708 -0.00698 2.06482 A5 2.18322 -0.00055 0.00000 -0.00027 -0.00168 2.18154 A6 2.02645 0.00148 0.00000 0.00522 0.00585 2.03231 A7 2.13132 -0.00046 0.00000 0.00112 0.00088 2.13220 A8 2.06043 0.00006 0.00000 -0.01639 -0.01632 2.04411 A9 2.09097 0.00039 0.00000 0.01480 0.01487 2.10584 A10 2.08379 0.00127 0.00000 0.00411 0.00404 2.08783 A11 2.10634 -0.00049 0.00000 0.01290 0.01294 2.11928 A12 2.09304 -0.00078 0.00000 -0.01701 -0.01698 2.07606 A13 2.08809 0.00135 0.00000 0.00451 0.00444 2.09253 A14 2.09126 -0.00081 0.00000 -0.01683 -0.01680 2.07447 A15 2.10382 -0.00055 0.00000 0.01230 0.01234 2.11616 A16 2.13841 -0.00053 0.00000 0.00024 -0.00004 2.13837 A17 2.05999 0.00015 0.00000 -0.01577 -0.01573 2.04426 A18 2.08437 0.00036 0.00000 0.01493 0.01497 2.09934 A19 2.11211 0.00041 0.00000 0.03206 0.03118 2.14329 A20 2.00478 -0.00107 0.00000 -0.01564 -0.01643 1.98835 A21 2.02594 -0.00109 0.00000 -0.01738 -0.01733 2.00861 A22 1.49050 -0.00034 0.00000 -0.05615 -0.05545 1.43505 A23 2.03638 -0.00022 0.00000 -0.01058 -0.00949 2.02689 A24 1.64536 0.00341 0.00000 0.06371 0.06439 1.70975 A25 2.14847 0.00059 0.00000 0.02036 0.01763 2.16611 A26 1.74084 -0.00137 0.00000 -0.00483 -0.00523 1.73561 A27 2.08692 -0.00094 0.00000 -0.01657 -0.01905 2.06787 A28 1.35746 -0.00249 0.00000 -0.11180 -0.11036 1.24710 A29 2.04655 0.00026 0.00000 -0.00476 0.00034 2.04689 A30 1.65776 0.00592 0.00000 0.13865 0.13861 1.79637 A31 1.24204 0.00390 0.00000 0.00950 0.00803 1.25007 A32 1.82905 -0.00166 0.00000 -0.04847 -0.04867 1.78038 A33 1.95688 -0.00033 0.00000 0.02678 0.02622 1.98310 A34 1.86220 -0.00165 0.00000 -0.05311 -0.05319 1.80901 A35 2.02987 0.00103 0.00000 0.05679 0.05662 2.08649 A36 2.26845 0.00022 0.00000 0.00432 0.00459 2.27304 D1 -0.00127 0.00034 0.00000 0.00841 0.00839 0.00713 D2 -3.07756 0.00129 0.00000 0.04903 0.04896 -3.02859 D3 3.06953 -0.00070 0.00000 -0.03568 -0.03540 3.03413 D4 -0.00676 0.00025 0.00000 0.00494 0.00517 -0.00159 D5 -0.03931 -0.00088 0.00000 -0.02996 -0.03001 -0.06932 D6 3.13360 -0.00018 0.00000 -0.00814 -0.00839 3.12521 D7 -3.11929 0.00016 0.00000 0.00935 0.00978 -3.10951 D8 0.05362 0.00086 0.00000 0.03117 0.03139 0.08501 D9 1.56426 -0.00308 0.00000 -0.15271 -0.15308 1.41118 D10 -0.18293 -0.00213 0.00000 -0.08729 -0.08669 -0.26963 D11 -2.07760 -0.00510 0.00000 -0.14766 -0.14720 -2.22480 D12 -1.64639 -0.00419 0.00000 -0.19632 -0.19682 -1.84321 D13 2.88960 -0.00324 0.00000 -0.13090 -0.13044 2.75917 D14 0.99494 -0.00621 0.00000 -0.19127 -0.19094 0.80400 D15 0.04101 0.00041 0.00000 0.01803 0.01803 0.05904 D16 -3.13322 -0.00001 0.00000 0.00190 0.00203 -3.13119 D17 3.12310 -0.00053 0.00000 -0.01913 -0.01931 3.10379 D18 -0.05113 -0.00095 0.00000 -0.03526 -0.03531 -0.08644 D19 -1.28259 0.00499 0.00000 0.19601 0.19628 -1.08631 D20 0.14319 0.00119 0.00000 0.06080 0.06084 0.20404 D21 1.91407 0.00709 0.00000 0.21745 0.21640 2.13047 D22 1.92279 0.00600 0.00000 0.23610 0.23660 2.15938 D23 -2.93462 0.00220 0.00000 0.10089 0.10116 -2.83346 D24 -1.16374 0.00811 0.00000 0.25753 0.25671 -0.90703 D25 -0.04060 -0.00068 0.00000 -0.02399 -0.02412 -0.06472 D26 3.09607 -0.00068 0.00000 -0.02507 -0.02516 3.07090 D27 3.13418 -0.00025 0.00000 -0.00701 -0.00699 3.12720 D28 -0.01233 -0.00025 0.00000 -0.00809 -0.00803 -0.02037 D29 -0.00030 0.00010 0.00000 0.00230 0.00228 0.00198 D30 3.13643 -0.00006 0.00000 -0.00179 -0.00171 3.13472 D31 -3.13701 0.00009 0.00000 0.00329 0.00322 -3.13379 D32 -0.00028 -0.00006 0.00000 -0.00080 -0.00077 -0.00105 D33 0.04078 0.00072 0.00000 0.02519 0.02535 0.06613 D34 -3.13255 0.00001 0.00000 0.00254 0.00254 -3.13001 D35 -3.09592 0.00087 0.00000 0.02939 0.02953 -3.06639 D36 0.01394 0.00016 0.00000 0.00674 0.00671 0.02065 D37 0.16627 0.00210 0.00000 0.07786 0.07829 0.24456 D38 1.96283 0.00157 0.00000 0.03667 0.03713 1.99995 D39 -1.78002 -0.00027 0.00000 0.01810 0.01828 -1.76174 D40 -1.96602 0.00203 0.00000 0.07294 0.07226 -1.89377 D41 -0.16946 0.00149 0.00000 0.03175 0.03109 -0.13838 D42 2.37088 -0.00035 0.00000 0.01318 0.01224 2.38312 D43 2.28447 0.00245 0.00000 0.08935 0.08992 2.37439 D44 -2.20215 0.00191 0.00000 0.04816 0.04875 -2.15340 D45 0.33819 0.00007 0.00000 0.02959 0.02991 0.36809 D46 -0.15881 -0.00188 0.00000 -0.07155 -0.07194 -0.23075 D47 -1.90999 -0.00152 0.00000 -0.03683 -0.03701 -1.94700 D48 1.69078 -0.00085 0.00000 -0.04929 -0.04912 1.64167 D49 1.97026 -0.00124 0.00000 -0.05746 -0.05525 1.91501 D50 0.21909 -0.00087 0.00000 -0.02273 -0.02033 0.19876 D51 -2.46333 -0.00021 0.00000 -0.03520 -0.03243 -2.49575 D52 -2.27365 -0.00213 0.00000 -0.08854 -0.09139 -2.36504 D53 2.25836 -0.00176 0.00000 -0.05382 -0.05646 2.20190 D54 -0.42406 -0.00109 0.00000 -0.06628 -0.06856 -0.49262 Item Value Threshold Converged? Maximum Force 0.021704 0.000450 NO RMS Force 0.004068 0.000300 NO Maximum Displacement 0.268080 0.001800 NO RMS Displacement 0.083123 0.001200 NO Predicted change in Energy=-2.300945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810160 -0.610669 -0.164177 2 6 0 0.894408 0.814544 -0.164166 3 6 0 2.197260 1.427555 0.028440 4 6 0 3.333005 0.691850 0.139154 5 6 0 3.252318 -0.739600 0.145811 6 6 0 2.042886 -1.350348 0.039216 7 6 0 -0.361874 -1.388980 -0.213334 8 6 0 -0.197556 1.680144 -0.215878 9 1 0 2.237835 2.517781 0.035034 10 1 0 4.310604 1.165059 0.218050 11 1 0 4.172025 -1.317726 0.228710 12 1 0 1.973040 -2.439386 0.054453 13 1 0 -0.888927 -1.594267 -1.131844 14 1 0 -0.892144 1.727321 -1.036995 15 16 0 -2.309652 -0.197661 0.267239 16 8 0 -3.002632 -0.250176 -0.974147 17 8 0 -2.783413 -0.392548 1.590039 18 1 0 -0.448884 -2.140932 0.567001 19 1 0 -0.324791 2.398016 0.582758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427701 0.000000 3 C 2.472954 1.452687 0.000000 4 C 2.855400 2.460449 1.357733 0.000000 5 C 2.465127 2.840983 2.413189 1.433737 0.000000 6 C 1.451932 2.459089 2.782209 2.417637 1.359081 7 C 1.407781 2.536963 3.813199 4.255142 3.689588 8 C 2.503195 1.394390 2.420462 3.683428 4.229375 9 H 3.444581 2.178415 1.091001 2.131728 3.413499 10 H 3.943655 3.455336 2.138009 1.088968 2.180118 11 H 3.457807 3.929847 3.387679 2.179534 1.089479 12 H 2.178141 3.435011 3.873523 3.414867 2.129359 13 H 2.188776 3.149453 4.472383 4.966535 4.417325 14 H 3.020901 2.187867 3.281680 4.506375 4.966013 15 S 3.176464 3.387724 4.796937 5.713775 5.589629 16 O 3.914510 4.120270 5.555073 6.501319 6.373244 17 O 4.004824 4.249785 5.527971 6.378993 6.215809 18 H 2.112231 3.327744 4.475066 4.744512 3.979953 19 H 3.301244 2.133478 2.758587 4.060451 4.778207 6 7 8 9 10 6 C 0.000000 7 C 2.418293 0.000000 8 C 3.777371 3.073520 0.000000 9 H 3.873041 4.699251 2.587610 0.000000 10 H 3.391430 5.342402 4.558193 2.481879 0.000000 11 H 2.137804 4.555955 5.317718 4.299967 2.486672 12 H 1.091382 2.574274 4.664235 4.964272 4.299185 13 H 3.166449 1.078697 3.469690 5.295959 6.039140 14 H 4.386875 3.266639 1.076527 3.401594 5.381437 15 S 4.508355 2.333244 2.867142 5.301621 6.759232 16 O 5.262559 2.974779 3.488489 6.011866 7.543716 17 O 5.159030 3.179446 3.774128 6.008410 7.391453 18 H 2.666926 1.087164 3.908540 5.404170 5.805520 19 H 4.466717 3.869945 1.081364 2.623242 4.810414 11 12 13 14 15 11 H 0.000000 12 H 2.474676 0.000000 13 H 5.247934 3.211290 0.000000 14 H 6.043189 5.173199 3.322943 0.000000 15 S 6.577855 4.838601 2.434420 2.723217 0.000000 16 O 7.352702 5.532447 2.509820 2.892854 1.422680 17 O 7.147537 5.401057 3.527301 3.869373 1.418531 18 H 4.705838 2.493491 1.838084 4.211017 2.707142 19 H 5.844095 5.381412 4.381373 1.842640 3.282799 16 17 18 19 16 O 0.000000 17 O 2.577475 0.000000 18 H 3.531532 3.090870 0.000000 19 H 4.075255 3.853139 4.540671 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 0.788876 -0.602475 -0.243166 2 6 0 0.976451 0.810686 -0.164934 3 6 0 2.314006 1.314707 0.094317 4 6 0 3.389416 0.492093 0.195499 5 6 0 3.204736 -0.927885 0.123685 6 6 0 1.957880 -1.440989 -0.047128 7 6 0 -0.434610 -1.288176 -0.364592 8 6 0 -0.047652 1.756396 -0.199138 9 1 0 2.433498 2.397147 0.160107 10 1 0 4.395997 0.886830 0.325224 11 1 0 4.077070 -1.576115 0.199817 12 1 0 1.808637 -2.521193 -0.091832 13 1 0 -0.947236 -1.406466 -1.306298 14 1 0 -0.711883 1.896975 -1.034570 15 16 0 -2.304258 0.018117 0.127387 16 8 0 -2.961451 0.080829 -1.132844 17 8 0 -2.830625 -0.208633 1.424982 18 1 0 -0.599548 -2.070605 0.371971 19 1 0 -0.146411 2.439852 0.633017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2844806 0.5385832 0.4869771 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 327.1084088638 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009955 -0.001592 -0.000534 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599619732308E-01 A.U. after 19 cycles NFock= 18 Conv=0.24D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009841237 -0.015591250 -0.007527699 2 6 -0.011739644 0.018679585 -0.006610230 3 6 0.001881139 0.002413191 0.009189773 4 6 0.001400206 0.002989702 0.000324582 5 6 0.001018372 -0.003199821 0.000133366 6 6 0.001339779 -0.002429332 0.009497467 7 6 0.000054655 0.008618281 0.003057273 8 6 -0.002331498 -0.017398314 0.003155620 9 1 -0.000368235 0.000147710 -0.000232749 10 1 0.000366222 -0.000401751 -0.000208102 11 1 0.000384544 0.000361552 -0.000290368 12 1 -0.000315917 -0.000122600 -0.000098215 13 1 -0.003375997 0.005842486 -0.000232761 14 1 -0.004806154 -0.006951338 0.005118448 15 16 0.021225786 0.006281639 -0.000494367 16 8 -0.002006549 0.000433258 0.000178607 17 8 0.000544300 -0.001156954 0.000299399 18 1 0.002012201 -0.008146901 -0.006454620 19 1 0.004558026 0.009630857 -0.008805425 ------------------------------------------------------------------- Cartesian Forces: Max 0.021225786 RMS 0.006604588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013666177 RMS 0.003422648 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06875 -0.00470 0.00418 0.00864 0.00890 Eigenvalues --- 0.01089 0.01153 0.01243 0.01744 0.02175 Eigenvalues --- 0.02199 0.02643 0.02674 0.02778 0.02954 Eigenvalues --- 0.03371 0.03471 0.03553 0.04148 0.04411 Eigenvalues --- 0.04855 0.05007 0.05112 0.06177 0.08651 Eigenvalues --- 0.10502 0.10905 0.11225 0.11265 0.12601 Eigenvalues --- 0.15021 0.15297 0.16347 0.23064 0.25709 Eigenvalues --- 0.25774 0.26202 0.26488 0.27039 0.27155 Eigenvalues --- 0.27768 0.28121 0.39057 0.39695 0.47139 Eigenvalues --- 0.50033 0.51306 0.52426 0.53414 0.54297 Eigenvalues --- 0.68320 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59347 -0.57766 -0.22838 -0.20692 0.17890 A31 A28 D9 A22 D24 1 0.15810 0.15785 0.15684 0.11983 -0.08562 RFO step: Lambda0=1.366307646D-04 Lambda=-3.06312441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.06758383 RMS(Int)= 0.00552233 Iteration 2 RMS(Cart)= 0.00721280 RMS(Int)= 0.00061245 Iteration 3 RMS(Cart)= 0.00001541 RMS(Int)= 0.00061233 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69796 0.01268 0.00000 0.03484 0.03445 2.73242 R2 2.74375 0.00398 0.00000 0.00930 0.00927 2.75302 R3 2.66032 -0.00810 0.00000 -0.03191 -0.03206 2.62826 R4 2.74518 0.00421 0.00000 0.01210 0.01204 2.75722 R5 2.63502 -0.01071 0.00000 -0.02926 -0.02944 2.60558 R6 2.56574 0.00234 0.00000 -0.00035 -0.00034 2.56541 R7 2.06169 0.00013 0.00000 0.00003 0.00003 2.06172 R8 2.70937 0.00453 0.00000 0.01030 0.01040 2.71977 R9 2.05785 0.00014 0.00000 0.00000 0.00000 2.05785 R10 2.56829 0.00220 0.00000 -0.00052 -0.00044 2.56785 R11 2.05882 0.00011 0.00000 -0.00009 -0.00009 2.05873 R12 2.06241 0.00014 0.00000 -0.00006 -0.00006 2.06235 R13 2.03844 0.00074 0.00000 0.00377 0.00377 2.04221 R14 4.40919 -0.00834 0.00000 -0.00650 -0.00655 4.40265 R15 2.05444 0.00084 0.00000 0.00435 0.00435 2.05879 R16 2.03434 -0.00111 0.00000 0.00274 0.00274 2.03708 R17 5.41811 -0.01367 0.00000 -0.24665 -0.24629 5.17183 R18 2.04348 -0.00065 0.00000 0.00602 0.00602 2.04950 R19 2.68847 0.00081 0.00000 0.00443 0.00443 2.69291 R20 2.68064 0.00026 0.00000 0.00138 0.00138 2.68201 A1 2.04705 -0.00062 0.00000 -0.00109 -0.00110 2.04595 A2 2.21558 -0.00049 0.00000 -0.01432 -0.01526 2.20032 A3 2.01538 0.00102 0.00000 0.01377 0.01459 2.02997 A4 2.06482 -0.00122 0.00000 -0.00850 -0.00825 2.05657 A5 2.18154 0.00102 0.00000 0.00341 0.00249 2.18404 A6 2.03231 0.00011 0.00000 0.00304 0.00342 2.03573 A7 2.13220 -0.00020 0.00000 0.00296 0.00281 2.13501 A8 2.04411 -0.00033 0.00000 -0.00424 -0.00418 2.03994 A9 2.10584 0.00053 0.00000 0.00124 0.00133 2.10717 A10 2.08783 0.00119 0.00000 0.00305 0.00301 2.09083 A11 2.11928 -0.00007 0.00000 0.00218 0.00220 2.12148 A12 2.07606 -0.00112 0.00000 -0.00521 -0.00519 2.07087 A13 2.09253 0.00116 0.00000 0.00223 0.00225 2.09478 A14 2.07447 -0.00109 0.00000 -0.00479 -0.00480 2.06967 A15 2.11616 -0.00007 0.00000 0.00257 0.00256 2.11871 A16 2.13837 -0.00036 0.00000 0.00046 0.00030 2.13868 A17 2.04426 -0.00016 0.00000 -0.00333 -0.00326 2.04100 A18 2.09934 0.00051 0.00000 0.00257 0.00262 2.10196 A19 2.14329 0.00047 0.00000 0.01429 0.01354 2.15683 A20 1.98835 -0.00411 0.00000 -0.06042 -0.06052 1.92783 A21 2.00861 0.00056 0.00000 0.01158 0.01222 2.02084 A22 1.43505 0.00049 0.00000 -0.00829 -0.00900 1.42605 A23 2.02689 -0.00108 0.00000 -0.01743 -0.01745 2.00945 A24 1.70975 0.00377 0.00000 0.05073 0.05223 1.76198 A25 2.16611 0.00096 0.00000 0.01972 0.01923 2.18534 A26 1.73561 -0.00179 0.00000 0.00481 0.00355 1.73915 A27 2.06787 -0.00044 0.00000 -0.01162 -0.01359 2.05428 A28 1.24710 -0.00283 0.00000 -0.04442 -0.04280 1.20430 A29 2.04689 -0.00059 0.00000 -0.01174 -0.01058 2.03631 A30 1.79637 0.00588 0.00000 0.09330 0.09314 1.88951 A31 1.25007 0.00414 0.00000 0.03835 0.03745 1.28752 A32 1.78038 -0.00147 0.00000 -0.02001 -0.01975 1.76064 A33 1.98310 -0.00022 0.00000 0.01290 0.01231 1.99541 A34 1.80901 -0.00215 0.00000 -0.03873 -0.03875 1.77026 A35 2.08649 0.00138 0.00000 0.03212 0.03192 2.11841 A36 2.27304 0.00003 0.00000 -0.00556 -0.00549 2.26755 D1 0.00713 0.00047 0.00000 0.00871 0.00919 0.01631 D2 -3.02859 0.00166 0.00000 0.03254 0.03346 -2.99513 D3 3.03413 -0.00051 0.00000 -0.00855 -0.00777 3.02636 D4 -0.00159 0.00068 0.00000 0.01528 0.01651 0.01492 D5 -0.06932 -0.00077 0.00000 -0.01368 -0.01409 -0.08341 D6 3.12521 -0.00033 0.00000 -0.00727 -0.00746 3.11775 D7 -3.10951 0.00018 0.00000 0.00335 0.00306 -3.10645 D8 0.08501 0.00062 0.00000 0.00975 0.00969 0.09470 D9 1.41118 -0.00498 0.00000 -0.11409 -0.11394 1.29724 D10 -0.26963 -0.00299 0.00000 -0.06860 -0.06680 -0.33643 D11 -2.22480 -0.00542 0.00000 -0.10044 -0.09989 -2.32468 D12 -1.84321 -0.00604 0.00000 -0.13188 -0.13162 -1.97483 D13 2.75917 -0.00405 0.00000 -0.08639 -0.08448 2.67468 D14 0.80400 -0.00648 0.00000 -0.11824 -0.11757 0.68643 D15 0.05904 0.00009 0.00000 0.00124 0.00099 0.06002 D16 -3.13119 0.00003 0.00000 0.00021 0.00020 -3.13100 D17 3.10379 -0.00093 0.00000 -0.02046 -0.02119 3.08260 D18 -0.08644 -0.00099 0.00000 -0.02149 -0.02198 -0.10842 D19 -1.08631 0.00651 0.00000 0.09937 0.09964 -0.98667 D20 0.20404 0.00190 0.00000 0.04844 0.04915 0.25318 D21 2.13047 0.00763 0.00000 0.15900 0.15829 2.28876 D22 2.15938 0.00775 0.00000 0.12343 0.12429 2.28367 D23 -2.83346 0.00314 0.00000 0.07250 0.07380 -2.75966 D24 -0.90703 0.00887 0.00000 0.18306 0.18294 -0.72408 D25 -0.06472 -0.00048 0.00000 -0.00732 -0.00742 -0.07214 D26 3.07090 -0.00031 0.00000 -0.00373 -0.00362 3.06728 D27 3.12720 -0.00039 0.00000 -0.00611 -0.00645 3.12075 D28 -0.02037 -0.00021 0.00000 -0.00251 -0.00265 -0.02302 D29 0.00198 0.00012 0.00000 0.00229 0.00249 0.00447 D30 3.13472 0.00012 0.00000 0.00343 0.00356 3.13829 D31 -3.13379 -0.00005 0.00000 -0.00124 -0.00122 -3.13501 D32 -0.00105 -0.00005 0.00000 -0.00009 -0.00015 -0.00119 D33 0.06613 0.00055 0.00000 0.00845 0.00855 0.07468 D34 -3.13001 0.00008 0.00000 0.00167 0.00151 -3.12850 D35 -3.06639 0.00055 0.00000 0.00732 0.00748 -3.05891 D36 0.02065 0.00008 0.00000 0.00054 0.00045 0.02109 D37 0.24456 0.00276 0.00000 0.06433 0.06512 0.30968 D38 1.99995 0.00155 0.00000 0.03497 0.03535 2.03530 D39 -1.76174 -0.00016 0.00000 0.01842 0.01870 -1.74304 D40 -1.89377 0.00252 0.00000 0.05954 0.05967 -1.83410 D41 -0.13838 0.00132 0.00000 0.03018 0.02989 -0.10848 D42 2.38312 -0.00039 0.00000 0.01362 0.01324 2.39636 D43 2.37439 0.00390 0.00000 0.08225 0.08258 2.45698 D44 -2.15340 0.00269 0.00000 0.05289 0.05281 -2.10059 D45 0.36809 0.00098 0.00000 0.03633 0.03616 0.40425 D46 -0.23075 -0.00271 0.00000 -0.05956 -0.06044 -0.29119 D47 -1.94700 -0.00259 0.00000 -0.05728 -0.05713 -2.00413 D48 1.64167 -0.00117 0.00000 -0.03128 -0.03101 1.61066 D49 1.91501 -0.00112 0.00000 -0.03931 -0.03955 1.87546 D50 0.19876 -0.00100 0.00000 -0.03703 -0.03624 0.16252 D51 -2.49575 0.00042 0.00000 -0.01103 -0.01012 -2.50588 D52 -2.36504 -0.00356 0.00000 -0.08069 -0.08246 -2.44750 D53 2.20190 -0.00345 0.00000 -0.07841 -0.07915 2.12275 D54 -0.49262 -0.00202 0.00000 -0.05241 -0.05303 -0.54565 Item Value Threshold Converged? Maximum Force 0.013666 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 0.244130 0.001800 NO RMS Displacement 0.070616 0.001200 NO Predicted change in Energy=-1.643012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801320 -0.644696 -0.201364 2 6 0 0.864766 0.799840 -0.198147 3 6 0 2.163059 1.424182 0.033129 4 6 0 3.302405 0.699503 0.173435 5 6 0 3.238743 -0.738290 0.184006 6 6 0 2.041639 -1.366843 0.048602 7 6 0 -0.355441 -1.413379 -0.274857 8 6 0 -0.225553 1.642147 -0.251478 9 1 0 2.191277 2.514793 0.042474 10 1 0 4.274129 1.179918 0.277387 11 1 0 4.165470 -1.300255 0.294603 12 1 0 1.984091 -2.456505 0.067908 13 1 0 -0.931398 -1.541498 -1.180258 14 1 0 -0.977472 1.637356 -1.023896 15 16 0 -2.215046 -0.145791 0.327609 16 8 0 -2.951991 -0.153002 -0.892045 17 8 0 -2.657257 -0.353228 1.660171 18 1 0 -0.424896 -2.234482 0.437813 19 1 0 -0.274177 2.450209 0.470270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445932 0.000000 3 C 2.487886 1.459060 0.000000 4 C 2.864048 2.467838 1.357555 0.000000 5 C 2.469474 2.854409 2.419948 1.439240 0.000000 6 C 1.456835 2.477989 2.793708 2.423819 1.358850 7 C 1.390817 2.528464 3.806501 4.247949 3.685710 8 C 2.507315 1.378811 2.415363 3.676359 4.225810 9 H 3.460319 2.181420 1.091015 2.132378 3.420492 10 H 3.952065 3.463286 2.139145 1.088968 2.181803 11 H 3.463126 3.943076 3.391250 2.181420 1.089431 12 H 2.180391 3.453615 3.884968 3.421910 2.130702 13 H 2.182842 3.110082 4.454575 4.977917 4.460542 14 H 3.008060 2.185666 3.320494 4.542083 4.987905 15 S 3.102770 3.264335 4.660402 5.583956 5.487759 16 O 3.847876 3.994626 5.432053 6.401522 6.310756 17 O 3.938530 4.145788 5.389054 6.231870 6.090169 18 H 2.107029 3.357794 4.499678 4.750888 3.965509 19 H 3.344581 2.113691 2.680288 3.993122 4.752797 6 7 8 9 10 6 C 0.000000 7 C 2.419252 0.000000 8 C 3.779448 3.058375 0.000000 9 H 3.884524 4.692228 2.586307 0.000000 10 H 3.394458 5.335080 4.554173 2.485025 0.000000 11 H 2.139068 4.558039 5.313851 4.302975 2.482612 12 H 1.091351 2.584378 4.667278 4.975678 4.302526 13 H 3.221731 1.080691 3.390641 5.263047 6.052136 14 H 4.392095 3.202338 1.077978 3.456590 5.429724 15 S 4.437136 2.329780 2.736813 5.155162 6.623400 16 O 5.224420 2.951533 3.326613 5.868873 7.440501 17 O 5.069930 3.188512 3.680911 5.860953 7.232340 18 H 2.643497 1.089464 3.942475 5.436567 5.810740 19 H 4.484494 3.935623 1.084550 2.503126 4.726302 11 12 13 14 15 11 H 0.000000 12 H 2.479257 0.000000 13 H 5.311448 3.300793 0.000000 14 H 6.067772 5.169390 3.183031 0.000000 15 S 6.484201 4.799958 2.422687 2.556907 0.000000 16 O 7.306338 5.531053 2.468559 2.668613 1.425025 17 O 7.022197 5.338651 3.529676 3.740096 1.419261 18 H 4.686656 2.447313 1.831646 4.175292 2.753073 19 H 5.814405 5.416411 4.369200 1.840621 3.244463 16 17 18 19 16 O 0.000000 17 O 2.576968 0.000000 18 H 3.533736 3.164919 0.000000 19 H 3.975337 3.867065 4.687227 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 0.767660 -0.631202 -0.299161 2 6 0 0.913761 0.804550 -0.209774 3 6 0 2.236597 1.336726 0.099664 4 6 0 3.326687 0.538947 0.234605 5 6 0 3.180261 -0.890847 0.159359 6 6 0 1.954694 -1.438617 -0.051366 7 6 0 -0.427925 -1.324508 -0.454958 8 6 0 -0.123789 1.711762 -0.249485 9 1 0 2.327015 2.421484 0.173411 10 1 0 4.320019 0.954223 0.397975 11 1 0 4.068628 -1.512164 0.267199 12 1 0 1.834038 -2.522299 -0.097427 13 1 0 -0.977368 -1.367103 -1.384577 14 1 0 -0.846490 1.795052 -1.044973 15 16 0 -2.232158 0.015360 0.159349 16 8 0 -2.923982 0.120493 -1.082031 17 8 0 -2.733163 -0.240049 1.462446 18 1 0 -0.569971 -2.178806 0.206049 19 1 0 -0.151863 2.479428 0.516120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2547597 0.5589591 0.5044826 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6245856406 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002532 -0.002348 -0.004564 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.450071175599E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002545132 -0.003232597 -0.004713987 2 6 -0.004551682 0.005276860 -0.004804083 3 6 0.003791071 -0.000637490 0.007816830 4 6 -0.001770635 0.003118250 0.000111769 5 6 -0.001886083 -0.002998550 -0.000263554 6 6 0.003107948 0.000308985 0.008184385 7 6 -0.002479407 0.003041633 0.001843048 8 6 -0.004808574 -0.010790160 0.002526748 9 1 -0.000108980 -0.000010094 -0.000342392 10 1 0.000168217 -0.000320715 -0.000073601 11 1 0.000164362 0.000315738 -0.000091284 12 1 -0.000205049 0.000042736 -0.000005186 13 1 -0.003441574 0.005585839 0.000423695 14 1 -0.003017925 -0.004795101 0.004379215 15 16 0.016755676 0.003858201 0.000308537 16 8 -0.002189745 0.000925210 0.000998592 17 8 0.000695075 -0.000706257 -0.000025755 18 1 0.001038585 -0.006551703 -0.007075625 19 1 0.001283853 0.007569215 -0.009197352 ------------------------------------------------------------------- Cartesian Forces: Max 0.016755676 RMS 0.004372050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010519189 RMS 0.002499810 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06872 0.00065 0.00426 0.00829 0.01055 Eigenvalues --- 0.01113 0.01235 0.01316 0.01744 0.02195 Eigenvalues --- 0.02203 0.02643 0.02702 0.02790 0.02957 Eigenvalues --- 0.03386 0.03491 0.03567 0.04169 0.04419 Eigenvalues --- 0.04860 0.05032 0.05138 0.06194 0.08715 Eigenvalues --- 0.10462 0.10905 0.11193 0.11263 0.12382 Eigenvalues --- 0.15013 0.15301 0.16289 0.23133 0.25711 Eigenvalues --- 0.25774 0.26198 0.26488 0.27083 0.27146 Eigenvalues --- 0.27775 0.28120 0.39277 0.39511 0.47179 Eigenvalues --- 0.50033 0.51311 0.52358 0.53468 0.54287 Eigenvalues --- 0.68413 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.60053 -0.57457 -0.22588 -0.20593 0.17732 A31 D9 A28 A22 D54 1 0.16570 0.15718 0.15267 0.11627 0.08815 RFO step: Lambda0=9.475452560D-05 Lambda=-2.20048417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.08957672 RMS(Int)= 0.00582527 Iteration 2 RMS(Cart)= 0.00727958 RMS(Int)= 0.00088979 Iteration 3 RMS(Cart)= 0.00002035 RMS(Int)= 0.00088964 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73242 0.00369 0.00000 0.01086 0.00988 2.74229 R2 2.75302 0.00250 0.00000 0.02288 0.02276 2.77578 R3 2.62826 -0.00111 0.00000 -0.01786 -0.01817 2.61009 R4 2.75722 0.00303 0.00000 0.02690 0.02671 2.78393 R5 2.60558 -0.00259 0.00000 -0.01946 -0.01988 2.58570 R6 2.56541 -0.00175 0.00000 -0.01890 -0.01880 2.54661 R7 2.06172 -0.00002 0.00000 0.00019 0.00019 2.06191 R8 2.71977 0.00209 0.00000 0.02244 0.02278 2.74255 R9 2.05785 0.00000 0.00000 0.00045 0.00045 2.05831 R10 2.56785 -0.00179 0.00000 -0.01871 -0.01848 2.54937 R11 2.05873 -0.00003 0.00000 0.00007 0.00007 2.05880 R12 2.06235 -0.00003 0.00000 0.00002 0.00002 2.06238 R13 2.04221 0.00082 0.00000 0.00536 0.00536 2.04757 R14 4.40265 -0.00614 0.00000 -0.04123 -0.04128 4.36136 R15 2.05879 0.00024 0.00000 0.00287 0.00287 2.06166 R16 2.03708 -0.00101 0.00000 -0.00186 -0.00186 2.03522 R17 5.17183 -0.01052 0.00000 -0.23258 -0.23178 4.94005 R18 2.04950 -0.00054 0.00000 0.00392 0.00392 2.05342 R19 2.69291 0.00027 0.00000 0.00504 0.00504 2.69794 R20 2.68201 -0.00014 0.00000 0.00138 0.00138 2.68340 A1 2.04595 -0.00032 0.00000 0.00098 0.00113 2.04709 A2 2.20032 -0.00013 0.00000 -0.00765 -0.01003 2.19030 A3 2.02997 0.00036 0.00000 0.00528 0.00745 2.03741 A4 2.05657 -0.00100 0.00000 -0.00868 -0.00808 2.04849 A5 2.18404 0.00063 0.00000 0.00554 0.00316 2.18719 A6 2.03573 0.00027 0.00000 0.00112 0.00267 2.03840 A7 2.13501 0.00010 0.00000 0.00271 0.00223 2.13723 A8 2.03994 -0.00023 0.00000 -0.00845 -0.00823 2.03171 A9 2.10717 0.00013 0.00000 0.00583 0.00610 2.11327 A10 2.09083 0.00065 0.00000 0.00345 0.00342 2.09425 A11 2.12148 0.00004 0.00000 0.00730 0.00731 2.12879 A12 2.07087 -0.00069 0.00000 -0.01074 -0.01073 2.06014 A13 2.09478 0.00056 0.00000 0.00176 0.00187 2.09665 A14 2.06967 -0.00064 0.00000 -0.00987 -0.00993 2.05974 A15 2.11871 0.00008 0.00000 0.00812 0.00807 2.12678 A16 2.13868 -0.00002 0.00000 -0.00040 -0.00081 2.13787 A17 2.04100 -0.00021 0.00000 -0.00737 -0.00716 2.03385 A18 2.10196 0.00022 0.00000 0.00771 0.00789 2.10985 A19 2.15683 0.00070 0.00000 0.01741 0.01664 2.17346 A20 1.92783 -0.00380 0.00000 -0.07739 -0.07845 1.84938 A21 2.02084 0.00065 0.00000 0.01357 0.01483 2.03566 A22 1.42605 0.00038 0.00000 0.00033 -0.00014 1.42591 A23 2.00945 -0.00117 0.00000 -0.02408 -0.02443 1.98502 A24 1.76198 0.00311 0.00000 0.06386 0.06634 1.82832 A25 2.18534 0.00093 0.00000 0.02871 0.02809 2.21343 A26 1.73915 -0.00196 0.00000 -0.02101 -0.02332 1.71583 A27 2.05428 0.00018 0.00000 -0.00155 -0.00160 2.05268 A28 1.20430 -0.00102 0.00000 -0.00997 -0.00749 1.19680 A29 2.03631 -0.00120 0.00000 -0.03267 -0.03274 2.00357 A30 1.88951 0.00396 0.00000 0.07928 0.07964 1.96915 A31 1.28752 0.00342 0.00000 0.04351 0.04123 1.32875 A32 1.76064 -0.00117 0.00000 -0.01733 -0.01655 1.74408 A33 1.99541 0.00024 0.00000 0.01982 0.01886 2.01427 A34 1.77026 -0.00211 0.00000 -0.04972 -0.04972 1.72054 A35 2.11841 0.00139 0.00000 0.04109 0.04065 2.15905 A36 2.26755 -0.00025 0.00000 -0.01291 -0.01284 2.25470 D1 0.01631 0.00033 0.00000 0.00975 0.01042 0.02673 D2 -2.99513 0.00124 0.00000 0.02876 0.03002 -2.96511 D3 3.02636 -0.00043 0.00000 -0.00283 -0.00190 3.02446 D4 0.01492 0.00048 0.00000 0.01618 0.01771 0.03262 D5 -0.08341 -0.00045 0.00000 -0.00748 -0.00812 -0.09153 D6 3.11775 -0.00029 0.00000 -0.00671 -0.00701 3.11073 D7 -3.10645 0.00026 0.00000 0.00481 0.00440 -3.10205 D8 0.09470 0.00043 0.00000 0.00559 0.00551 0.10021 D9 1.29724 -0.00500 0.00000 -0.14905 -0.14901 1.14823 D10 -0.33643 -0.00315 0.00000 -0.10341 -0.10064 -0.43707 D11 -2.32468 -0.00489 0.00000 -0.13946 -0.13855 -2.46324 D12 -1.97483 -0.00580 0.00000 -0.16181 -0.16168 -2.13651 D13 2.67468 -0.00395 0.00000 -0.11617 -0.11331 2.56137 D14 0.68643 -0.00568 0.00000 -0.15221 -0.15122 0.53521 D15 0.06002 -0.00004 0.00000 -0.00698 -0.00729 0.05273 D16 -3.13100 -0.00005 0.00000 -0.00481 -0.00478 -3.13578 D17 3.08260 -0.00084 0.00000 -0.02395 -0.02508 3.05752 D18 -0.10842 -0.00084 0.00000 -0.02177 -0.02257 -0.13099 D19 -0.98667 0.00510 0.00000 0.10849 0.10910 -0.87757 D20 0.25318 0.00244 0.00000 0.08002 0.08048 0.33366 D21 2.28876 0.00603 0.00000 0.16168 0.16113 2.44989 D22 2.28367 0.00609 0.00000 0.12796 0.12932 2.41300 D23 -2.75966 0.00342 0.00000 0.09949 0.10070 -2.65896 D24 -0.72408 0.00701 0.00000 0.18115 0.18135 -0.54273 D25 -0.07214 -0.00021 0.00000 0.00078 0.00063 -0.07151 D26 3.06728 -0.00011 0.00000 0.00357 0.00372 3.07100 D27 3.12075 -0.00020 0.00000 -0.00108 -0.00160 3.11915 D28 -0.02302 -0.00009 0.00000 0.00171 0.00150 -0.02152 D29 0.00447 0.00006 0.00000 0.00167 0.00195 0.00642 D30 3.13829 0.00012 0.00000 0.00392 0.00408 -3.14082 D31 -3.13501 -0.00004 0.00000 -0.00106 -0.00104 -3.13605 D32 -0.00119 0.00001 0.00000 0.00118 0.00109 -0.00010 D33 0.07468 0.00030 0.00000 0.00177 0.00189 0.07657 D34 -3.12850 0.00012 0.00000 0.00046 0.00022 -3.12828 D35 -3.05891 0.00025 0.00000 -0.00045 -0.00024 -3.05916 D36 0.02109 0.00006 0.00000 -0.00177 -0.00191 0.01918 D37 0.30968 0.00317 0.00000 0.10029 0.10131 0.41100 D38 2.03530 0.00177 0.00000 0.05905 0.05952 2.09482 D39 -1.74304 0.00044 0.00000 0.04129 0.04165 -1.70140 D40 -1.83410 0.00254 0.00000 0.08676 0.08704 -1.74705 D41 -0.10848 0.00114 0.00000 0.04552 0.04525 -0.06323 D42 2.39636 -0.00019 0.00000 0.02776 0.02738 2.42374 D43 2.45698 0.00390 0.00000 0.11596 0.11620 2.57318 D44 -2.10059 0.00250 0.00000 0.07472 0.07441 -2.02618 D45 0.40425 0.00117 0.00000 0.05696 0.05653 0.46078 D46 -0.29119 -0.00320 0.00000 -0.09625 -0.09769 -0.38888 D47 -2.00413 -0.00308 0.00000 -0.09824 -0.09839 -2.10252 D48 1.61066 -0.00118 0.00000 -0.05329 -0.05341 1.55725 D49 1.87546 -0.00146 0.00000 -0.05759 -0.05837 1.81709 D50 0.16252 -0.00134 0.00000 -0.05958 -0.05907 0.10345 D51 -2.50588 0.00056 0.00000 -0.01463 -0.01409 -2.51997 D52 -2.44750 -0.00408 0.00000 -0.11732 -0.11823 -2.56573 D53 2.12275 -0.00396 0.00000 -0.11931 -0.11894 2.00381 D54 -0.54565 -0.00206 0.00000 -0.07436 -0.07395 -0.61960 Item Value Threshold Converged? Maximum Force 0.010519 0.000450 NO RMS Force 0.002500 0.000300 NO Maximum Displacement 0.371439 0.001800 NO RMS Displacement 0.091904 0.001200 NO Predicted change in Energy=-1.474809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788414 -0.665953 -0.248393 2 6 0 0.834166 0.784477 -0.243438 3 6 0 2.133195 1.420152 0.037166 4 6 0 3.261653 0.707596 0.223954 5 6 0 3.209572 -0.742673 0.240093 6 6 0 2.034161 -1.380104 0.060981 7 6 0 -0.355522 -1.431857 -0.360291 8 6 0 -0.254486 1.610458 -0.312815 9 1 0 2.148515 2.511145 0.042548 10 1 0 4.229309 1.186779 0.366781 11 1 0 4.140939 -1.286481 0.394274 12 1 0 1.978758 -2.469834 0.083115 13 1 0 -0.987171 -1.467528 -1.239941 14 1 0 -1.057003 1.561770 -1.029411 15 16 0 -2.081960 -0.111138 0.415387 16 8 0 -2.899021 -0.062024 -0.754356 17 8 0 -2.460700 -0.334492 1.765591 18 1 0 -0.400959 -2.335144 0.249836 19 1 0 -0.248193 2.504829 0.304283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451160 0.000000 3 C 2.498362 1.473194 0.000000 4 C 2.868215 2.473269 1.347606 0.000000 5 C 2.471135 2.865056 2.424371 1.451293 0.000000 6 C 1.468880 2.493606 2.802107 2.427300 1.349070 7 C 1.381202 2.518163 3.806000 4.242941 3.680398 8 C 2.504763 1.368291 2.420687 3.669675 4.224054 9 H 3.468210 2.188764 1.091115 2.127152 3.428148 10 H 3.956111 3.472926 2.134667 1.089208 2.186023 11 H 3.469510 3.953517 3.388867 2.185977 1.089470 12 H 2.186504 3.465150 3.893321 3.429535 2.126648 13 H 2.185953 3.062974 4.439187 4.992660 4.508721 14 H 2.996382 2.190538 3.366750 4.577262 5.012560 15 S 2.997911 3.120891 4.500603 5.409359 5.331967 16 O 3.770664 3.861901 5.305332 6.285165 6.226325 17 O 3.837022 4.018013 5.212495 6.017301 5.886063 18 H 2.109274 3.391296 4.535351 4.761687 3.946137 19 H 3.381400 2.105021 2.630378 3.944048 4.744105 6 7 8 9 10 6 C 0.000000 7 C 2.427084 0.000000 8 C 3.784322 3.044362 0.000000 9 H 3.892973 4.688256 2.590740 0.000000 10 H 3.391323 5.329781 4.554753 2.487726 0.000000 11 H 2.135032 4.561652 5.311496 4.302956 2.474991 12 H 1.091362 2.592850 4.668289 4.984036 4.303053 13 H 3.290667 1.083530 3.297027 5.225624 6.069478 14 H 4.404415 3.146680 1.076993 3.510805 5.480426 15 S 4.321843 2.307935 2.614159 4.991222 6.443529 16 O 5.170918 2.915667 3.160018 5.721352 7.323220 17 O 4.919632 3.186747 3.601386 5.684311 7.001939 18 H 2.622514 1.090984 3.988208 5.479900 5.818677 19 H 4.512321 3.993830 1.086624 2.410965 4.667889 11 12 13 14 15 11 H 0.000000 12 H 2.484386 0.000000 13 H 5.385253 3.398798 0.000000 14 H 6.095737 5.167919 3.037408 0.000000 15 S 6.332958 4.707790 2.403845 2.436513 0.000000 16 O 7.237381 5.503784 2.422067 2.470909 1.427690 17 O 6.809437 5.205689 3.533876 3.657623 1.419994 18 H 4.663625 2.389350 1.820944 4.153649 2.792735 19 H 5.800570 5.454860 4.325545 1.822711 3.196612 16 17 18 19 16 O 0.000000 17 O 2.572255 0.000000 18 H 3.523604 3.246945 0.000000 19 H 3.838795 3.884888 4.842690 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 0.734509 -0.641551 -0.377749 2 6 0 0.845664 0.801232 -0.268723 3 6 0 2.158351 1.352724 0.109441 4 6 0 3.243909 0.575384 0.292053 5 6 0 3.125504 -0.868376 0.203801 6 6 0 1.931579 -1.434535 -0.068222 7 6 0 -0.436824 -1.341852 -0.590534 8 6 0 -0.200267 1.681640 -0.324680 9 1 0 2.222831 2.438775 0.192309 10 1 0 4.224948 0.996370 0.508174 11 1 0 4.023471 -1.465810 0.357657 12 1 0 1.825927 -2.519274 -0.125235 13 1 0 -1.029576 -1.286683 -1.495872 14 1 0 -0.971404 1.720931 -1.075491 15 16 0 -2.134526 0.004521 0.204229 16 8 0 -2.895536 0.172988 -0.991924 17 8 0 -2.582843 -0.292167 1.518524 18 1 0 -0.550310 -2.281529 -0.047969 19 1 0 -0.180988 2.530328 0.353633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2045397 0.5872365 0.5293835 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6048348574 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006525 -0.004415 -0.004029 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310717956227E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004534643 -0.001676541 -0.001284080 2 6 0.005891410 0.000964140 -0.001372668 3 6 -0.007491372 0.000780964 0.003519356 4 6 0.004067735 -0.005793642 0.001079961 5 6 0.004366839 0.005261834 0.000524962 6 6 -0.007405402 -0.000265149 0.003856379 7 6 -0.003512759 0.000597511 0.000911444 8 6 -0.006478207 -0.004963905 0.003185418 9 1 -0.000154010 -0.000071683 -0.000318420 10 1 0.000090398 -0.000273805 0.000088887 11 1 0.000078741 0.000281508 0.000152145 12 1 -0.000251267 0.000089558 0.000104531 13 1 -0.001808605 0.004463602 0.000320513 14 1 -0.001226804 -0.002738928 0.000648410 15 16 0.012011549 0.001608997 0.001132814 16 8 -0.003119450 0.000946453 0.001376698 17 8 0.001001289 -0.000323178 0.000208425 18 1 0.000043551 -0.004058429 -0.006483409 19 1 -0.000638279 0.005170694 -0.007651367 ------------------------------------------------------------------- Cartesian Forces: Max 0.012011549 RMS 0.003576701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006383869 RMS 0.002057333 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06838 0.00020 0.00425 0.00741 0.01072 Eigenvalues --- 0.01123 0.01241 0.01495 0.01743 0.02200 Eigenvalues --- 0.02238 0.02642 0.02706 0.02792 0.02962 Eigenvalues --- 0.03387 0.03500 0.03565 0.04185 0.04417 Eigenvalues --- 0.04873 0.05049 0.05152 0.06218 0.08774 Eigenvalues --- 0.10406 0.10905 0.11125 0.11268 0.12099 Eigenvalues --- 0.15007 0.15293 0.16242 0.23397 0.25711 Eigenvalues --- 0.25775 0.26193 0.26500 0.27080 0.27131 Eigenvalues --- 0.27778 0.28120 0.39062 0.39517 0.47130 Eigenvalues --- 0.50033 0.51311 0.52276 0.53465 0.54282 Eigenvalues --- 0.68376 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.61614 -0.57343 -0.21890 -0.20189 0.17634 D12 D9 A28 A22 D54 1 0.16836 0.15096 0.14697 0.11098 0.08729 RFO step: Lambda0=1.975884672D-04 Lambda=-1.69053561D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.13182541 RMS(Int)= 0.00845889 Iteration 2 RMS(Cart)= 0.01095126 RMS(Int)= 0.00208025 Iteration 3 RMS(Cart)= 0.00004925 RMS(Int)= 0.00207998 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00207998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74229 0.00076 0.00000 0.02642 0.02467 2.76697 R2 2.77578 -0.00277 0.00000 -0.01784 -0.01809 2.75769 R3 2.61009 0.00159 0.00000 -0.00770 -0.00770 2.60239 R4 2.78393 -0.00286 0.00000 -0.01630 -0.01678 2.76715 R5 2.58570 0.00328 0.00000 0.00563 0.00463 2.59033 R6 2.54661 0.00512 0.00000 0.02841 0.02864 2.57524 R7 2.06191 -0.00008 0.00000 -0.00072 -0.00072 2.06119 R8 2.74255 -0.00357 0.00000 -0.01677 -0.01599 2.72656 R9 2.05831 -0.00003 0.00000 -0.00052 -0.00052 2.05778 R10 2.54937 0.00473 0.00000 0.02723 0.02778 2.57716 R11 2.05880 -0.00005 0.00000 -0.00091 -0.00091 2.05788 R12 2.06238 -0.00007 0.00000 -0.00075 -0.00075 2.06162 R13 2.04757 0.00065 0.00000 0.00364 0.00364 2.05121 R14 4.36136 -0.00367 0.00000 0.03145 0.03079 4.39216 R15 2.06166 -0.00027 0.00000 -0.00142 -0.00142 2.06024 R16 2.03522 0.00061 0.00000 0.00385 0.00385 2.03907 R17 4.94005 -0.00638 0.00000 -0.21499 -0.21325 4.72680 R18 2.05342 -0.00009 0.00000 0.00447 0.00447 2.05789 R19 2.69794 0.00069 0.00000 0.00762 0.00762 2.70557 R20 2.68340 -0.00002 0.00000 0.00240 0.00240 2.68580 A1 2.04709 0.00047 0.00000 0.00434 0.00441 2.05150 A2 2.19030 -0.00025 0.00000 -0.02003 -0.02483 2.16547 A3 2.03741 -0.00030 0.00000 0.01445 0.01906 2.05647 A4 2.04849 0.00014 0.00000 -0.00381 -0.00234 2.04615 A5 2.18719 0.00005 0.00000 -0.00556 -0.01122 2.17597 A6 2.03840 -0.00027 0.00000 0.00813 0.01203 2.05044 A7 2.13723 0.00008 0.00000 0.00115 -0.00003 2.13720 A8 2.03171 -0.00026 0.00000 0.00786 0.00841 2.04012 A9 2.11327 0.00018 0.00000 -0.00864 -0.00802 2.10525 A10 2.09425 -0.00032 0.00000 0.00135 0.00132 2.09557 A11 2.12879 0.00046 0.00000 -0.00654 -0.00652 2.12227 A12 2.06014 -0.00014 0.00000 0.00518 0.00520 2.06534 A13 2.09665 -0.00044 0.00000 -0.00079 -0.00048 2.09617 A14 2.05974 -0.00008 0.00000 0.00596 0.00580 2.06554 A15 2.12678 0.00052 0.00000 -0.00514 -0.00530 2.12148 A16 2.13787 0.00006 0.00000 -0.00124 -0.00209 2.13578 A17 2.03385 -0.00027 0.00000 0.00790 0.00830 2.04214 A18 2.10985 0.00022 0.00000 -0.00610 -0.00573 2.10413 A19 2.17346 0.00058 0.00000 0.02059 0.02110 2.19456 A20 1.84938 -0.00280 0.00000 -0.09836 -0.10279 1.74658 A21 2.03566 0.00031 0.00000 0.01876 0.01961 2.05527 A22 1.42591 0.00097 0.00000 0.02867 0.02790 1.45381 A23 1.98502 -0.00086 0.00000 -0.02601 -0.02714 1.95788 A24 1.82832 0.00197 0.00000 0.04629 0.05223 1.88055 A25 2.21343 0.00055 0.00000 0.03791 0.03741 2.25084 A26 1.71583 -0.00221 0.00000 -0.03185 -0.03880 1.67703 A27 2.05268 0.00040 0.00000 -0.00024 0.00154 2.05422 A28 1.19680 0.00138 0.00000 0.07027 0.07356 1.27036 A29 2.00357 -0.00117 0.00000 -0.05085 -0.05428 1.94928 A30 1.96915 0.00236 0.00000 0.04738 0.04981 2.01896 A31 1.32875 0.00262 0.00000 0.02733 0.01986 1.34861 A32 1.74408 -0.00055 0.00000 0.00111 0.00190 1.74599 A33 2.01427 0.00040 0.00000 0.02927 0.03056 2.04483 A34 1.72054 -0.00159 0.00000 -0.04103 -0.04120 1.67934 A35 2.15905 0.00112 0.00000 0.03868 0.03996 2.19902 A36 2.25470 -0.00068 0.00000 -0.02977 -0.03061 2.22409 D1 0.02673 0.00019 0.00000 0.01006 0.01147 0.03820 D2 -2.96511 0.00086 0.00000 0.01945 0.02229 -2.94282 D3 3.02446 -0.00054 0.00000 0.00078 0.00214 3.02661 D4 0.03262 0.00013 0.00000 0.01017 0.01297 0.04559 D5 -0.09153 -0.00017 0.00000 0.00220 0.00080 -0.09073 D6 3.11073 -0.00034 0.00000 -0.00801 -0.00877 3.10196 D7 -3.10205 0.00050 0.00000 0.01349 0.01314 -3.08891 D8 0.10021 0.00032 0.00000 0.00328 0.00356 0.10378 D9 1.14823 -0.00354 0.00000 -0.18193 -0.18148 0.96675 D10 -0.43707 -0.00299 0.00000 -0.15575 -0.14873 -0.58580 D11 -2.46324 -0.00368 0.00000 -0.15562 -0.15269 -2.61593 D12 -2.13651 -0.00421 0.00000 -0.19189 -0.19192 -2.32843 D13 2.56137 -0.00366 0.00000 -0.16570 -0.15917 2.40220 D14 0.53521 -0.00435 0.00000 -0.16557 -0.16313 0.37208 D15 0.05273 -0.00011 0.00000 -0.01721 -0.01764 0.03509 D16 -3.13578 0.00000 0.00000 -0.00829 -0.00799 3.13941 D17 3.05752 -0.00070 0.00000 -0.02688 -0.02961 3.02791 D18 -0.13099 -0.00059 0.00000 -0.01797 -0.01995 -0.15094 D19 -0.87757 0.00270 0.00000 0.08661 0.08751 -0.79006 D20 0.33366 0.00272 0.00000 0.14635 0.14603 0.47969 D21 2.44989 0.00427 0.00000 0.18218 0.18075 2.63064 D22 2.41300 0.00333 0.00000 0.09686 0.09947 2.51246 D23 -2.65896 0.00335 0.00000 0.15661 0.15799 -2.50097 D24 -0.54273 0.00490 0.00000 0.19243 0.19271 -0.35002 D25 -0.07151 0.00004 0.00000 0.01160 0.01112 -0.06039 D26 3.07100 0.00012 0.00000 0.01542 0.01563 3.08663 D27 3.11915 -0.00007 0.00000 0.00182 0.00068 3.11983 D28 -0.02152 0.00001 0.00000 0.00565 0.00518 -0.01634 D29 0.00642 0.00002 0.00000 0.00141 0.00198 0.00840 D30 -3.14082 0.00015 0.00000 0.00707 0.00759 -3.13322 D31 -3.13605 -0.00006 0.00000 -0.00227 -0.00238 -3.13844 D32 -0.00010 0.00007 0.00000 0.00339 0.00323 0.00312 D33 0.07657 0.00003 0.00000 -0.00843 -0.00798 0.06859 D34 -3.12828 0.00020 0.00000 0.00269 0.00241 -3.12587 D35 -3.05916 -0.00010 0.00000 -0.01436 -0.01381 -3.07297 D36 0.01918 0.00006 0.00000 -0.00323 -0.00343 0.01576 D37 0.41100 0.00349 0.00000 0.16608 0.16733 0.57833 D38 2.09482 0.00235 0.00000 0.12718 0.12717 2.22199 D39 -1.70140 0.00118 0.00000 0.11224 0.11300 -1.58840 D40 -1.74705 0.00269 0.00000 0.13908 0.14022 -1.60684 D41 -0.06323 0.00155 0.00000 0.10018 0.10005 0.03682 D42 2.42374 0.00038 0.00000 0.08524 0.08588 2.50962 D43 2.57318 0.00345 0.00000 0.16184 0.16254 2.73571 D44 -2.02618 0.00231 0.00000 0.12294 0.12237 -1.90381 D45 0.46078 0.00115 0.00000 0.10799 0.10820 0.56898 D46 -0.38888 -0.00338 0.00000 -0.16484 -0.16572 -0.55460 D47 -2.10252 -0.00348 0.00000 -0.17853 -0.17863 -2.28115 D48 1.55725 -0.00129 0.00000 -0.11283 -0.11386 1.44339 D49 1.81709 -0.00209 0.00000 -0.11939 -0.12062 1.69647 D50 0.10345 -0.00219 0.00000 -0.13308 -0.13353 -0.03008 D51 -2.51997 0.00000 0.00000 -0.06738 -0.06876 -2.58873 D52 -2.56573 -0.00361 0.00000 -0.16726 -0.16610 -2.73183 D53 2.00381 -0.00370 0.00000 -0.18095 -0.17901 1.82480 D54 -0.61960 -0.00152 0.00000 -0.11524 -0.11425 -0.73385 Item Value Threshold Converged? Maximum Force 0.006384 0.000450 NO RMS Force 0.002057 0.000300 NO Maximum Displacement 0.601519 0.001800 NO RMS Displacement 0.134853 0.001200 NO Predicted change in Energy=-1.439398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788817 -0.696676 -0.318915 2 6 0 0.814436 0.767261 -0.306197 3 6 0 2.081697 1.412319 0.043314 4 6 0 3.214521 0.702895 0.308914 5 6 0 3.177228 -0.739370 0.324657 6 6 0 2.010833 -1.396303 0.064205 7 6 0 -0.352020 -1.446812 -0.498522 8 6 0 -0.292639 1.567588 -0.419339 9 1 0 2.095004 2.502959 0.049007 10 1 0 4.161733 1.197727 0.517971 11 1 0 4.096989 -1.277973 0.547899 12 1 0 1.970778 -2.486261 0.088506 13 1 0 -1.037043 -1.368216 -1.336841 14 1 0 -1.119624 1.488419 -1.107914 15 16 0 -1.908809 -0.076623 0.550781 16 8 0 -2.885788 0.033669 -0.489980 17 8 0 -2.142390 -0.301247 1.934608 18 1 0 -0.396168 -2.426096 -0.021387 19 1 0 -0.263888 2.542716 0.064595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464216 0.000000 3 C 2.500122 1.464312 0.000000 4 C 2.870019 2.478490 1.362760 0.000000 5 C 2.473967 2.872403 2.430865 1.442833 0.000000 6 C 1.459308 2.499914 2.809593 2.432155 1.363772 7 C 1.377125 2.509926 3.793573 4.241864 3.692383 8 C 2.511279 1.370744 2.423969 3.684863 4.232677 9 H 3.475508 2.186018 1.090736 2.135673 3.429269 10 H 3.957992 3.474040 2.144271 1.088932 2.181505 11 H 3.468900 3.960759 3.399070 2.181674 1.088986 12 H 2.183034 3.475388 3.900419 3.430189 2.136099 13 H 2.195656 3.008399 4.400312 5.007376 4.573413 14 H 3.006545 2.214364 3.402878 4.627015 5.047598 15 S 2.901383 2.977015 4.289361 5.187934 5.134018 16 O 3.750386 3.776717 5.182759 6.188689 6.166149 17 O 3.718428 3.860795 4.935202 5.687502 5.575144 18 H 2.117453 3.426982 4.569183 4.789234 3.966605 19 H 3.427671 2.110097 2.603848 3.942583 4.762457 6 7 8 9 10 6 C 0.000000 7 C 2.429463 0.000000 8 C 3.784765 3.016024 0.000000 9 H 3.900199 4.678504 2.606742 0.000000 10 H 3.400186 5.329241 4.566922 2.488961 0.000000 11 H 2.144763 4.573531 5.319924 4.307236 2.476727 12 H 1.090965 2.611599 4.670616 4.990922 4.307725 13 H 3.354589 1.085455 3.164631 5.168780 6.087008 14 H 4.415342 3.094536 1.079031 3.563929 5.533601 15 S 4.164362 2.324230 2.501314 4.789211 6.202945 16 O 5.131164 2.934600 3.013689 5.585355 7.213775 17 O 4.684743 3.230768 3.529191 5.419831 6.632929 18 H 2.619438 1.090231 4.014797 5.523267 5.847860 19 H 4.548651 4.030037 1.088987 2.359279 4.647652 11 12 13 14 15 11 H 0.000000 12 H 2.488328 0.000000 13 H 5.469796 3.511214 0.000000 14 H 6.132511 5.174948 2.866983 0.000000 15 S 6.124774 4.590344 2.447714 2.413180 0.000000 16 O 7.180304 5.501903 2.469881 2.370121 1.431724 17 O 6.465818 5.010043 3.614221 3.675037 1.421265 18 H 4.672337 2.370260 1.805616 4.126422 2.852277 19 H 5.817946 5.503173 4.225776 1.794046 3.130987 16 17 18 19 16 O 0.000000 17 O 2.558014 0.000000 18 H 3.531038 3.374935 0.000000 19 H 3.671134 3.887652 4.971316 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 0.712560 -0.655009 -0.493901 2 6 0 0.779004 0.801757 -0.362191 3 6 0 2.041268 1.375143 0.109114 4 6 0 3.135816 0.610009 0.380497 5 6 0 3.056660 -0.827014 0.278190 6 6 0 1.889454 -1.422561 -0.099736 7 6 0 -0.436563 -1.350615 -0.797416 8 6 0 -0.296260 1.644637 -0.473095 9 1 0 2.085225 2.460929 0.203149 10 1 0 4.082732 1.055323 0.681859 11 1 0 3.945959 -1.411582 0.509094 12 1 0 1.817056 -2.509140 -0.165380 13 1 0 -1.068421 -1.183818 -1.664102 14 1 0 -1.083097 1.647170 -1.211464 15 16 0 -2.012952 -0.016403 0.268851 16 8 0 -2.923294 0.207523 -0.813262 17 8 0 -2.334061 -0.341200 1.614730 18 1 0 -0.536614 -2.362359 -0.403757 19 1 0 -0.268393 2.577252 0.088462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152306 0.6216270 0.5633514 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 332.4670908356 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.004710 -0.008697 -0.006506 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.183779580642E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375253 0.007208081 -0.000583013 2 6 0.000881593 -0.005761391 -0.001073476 3 6 0.008198021 -0.005783880 0.004758276 4 6 -0.008968530 0.005302960 -0.001744781 5 6 -0.009097841 -0.004926112 -0.001872213 6 6 0.008992765 0.005028833 0.004902985 7 6 -0.003994832 0.000967149 0.001350965 8 6 -0.001756571 -0.002770263 0.003388184 9 1 0.000052057 -0.000330904 -0.000280493 10 1 -0.000240816 -0.000061414 -0.000050372 11 1 -0.000254649 0.000069624 0.000067160 12 1 -0.000006076 0.000339062 0.000010193 13 1 -0.000578950 0.004834463 0.001272078 14 1 0.001086469 -0.003887043 -0.001715118 15 16 0.005639433 -0.000131964 -0.002725736 16 8 -0.001802847 -0.000145326 0.002297023 17 8 0.002521040 -0.000015724 0.000785744 18 1 -0.000579612 -0.001852445 -0.004576819 19 1 -0.001465907 0.001916295 -0.004210585 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097841 RMS 0.003636920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010790544 RMS 0.002099580 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06785 0.00191 0.00433 0.00653 0.01088 Eigenvalues --- 0.01133 0.01244 0.01514 0.01745 0.02199 Eigenvalues --- 0.02242 0.02643 0.02713 0.02795 0.02962 Eigenvalues --- 0.03383 0.03485 0.03554 0.04194 0.04438 Eigenvalues --- 0.04863 0.05067 0.05169 0.06215 0.08842 Eigenvalues --- 0.10399 0.10891 0.10925 0.11278 0.11771 Eigenvalues --- 0.15003 0.15295 0.16206 0.23683 0.25711 Eigenvalues --- 0.25772 0.26187 0.26510 0.27074 0.27115 Eigenvalues --- 0.27781 0.28121 0.38525 0.39482 0.46912 Eigenvalues --- 0.50034 0.51311 0.52167 0.53458 0.54285 Eigenvalues --- 0.68553 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62338 -0.56647 -0.21743 -0.20393 0.18183 D12 D9 A28 A22 D54 1 0.16504 0.15124 0.14279 0.10418 0.08692 RFO step: Lambda0=7.992980283D-05 Lambda=-1.27720814D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14045541 RMS(Int)= 0.00833923 Iteration 2 RMS(Cart)= 0.01057373 RMS(Int)= 0.00215183 Iteration 3 RMS(Cart)= 0.00004782 RMS(Int)= 0.00215155 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00215155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76697 -0.00751 0.00000 -0.03938 -0.04114 2.72583 R2 2.75769 0.00023 0.00000 0.03567 0.03519 2.79288 R3 2.60239 0.00122 0.00000 -0.00663 -0.00797 2.59442 R4 2.76715 -0.00048 0.00000 0.03411 0.03379 2.80094 R5 2.59033 -0.00047 0.00000 -0.01534 -0.01501 2.57532 R6 2.57524 -0.01069 0.00000 -0.05275 -0.05222 2.52303 R7 2.06119 -0.00033 0.00000 0.00025 0.00025 2.06145 R8 2.72656 -0.00006 0.00000 0.03832 0.03919 2.76575 R9 2.05778 -0.00025 0.00000 0.00149 0.00149 2.05927 R10 2.57716 -0.01079 0.00000 -0.05269 -0.05235 2.52481 R11 2.05788 -0.00024 0.00000 0.00120 0.00120 2.05908 R12 2.06162 -0.00034 0.00000 0.00003 0.00003 2.06166 R13 2.05121 -0.00027 0.00000 0.00394 0.00394 2.05515 R14 4.39216 -0.00517 0.00000 -0.13271 -0.13146 4.26070 R15 2.06024 -0.00032 0.00000 0.00073 0.00073 2.06097 R16 2.03907 0.00055 0.00000 0.00602 0.00602 2.04510 R17 4.72680 -0.00382 0.00000 -0.06472 -0.06478 4.66202 R18 2.05789 -0.00019 0.00000 -0.00084 -0.00084 2.05705 R19 2.70557 -0.00045 0.00000 0.00406 0.00406 2.70962 R20 2.68580 0.00035 0.00000 0.00412 0.00412 2.68992 A1 2.05150 -0.00030 0.00000 0.00386 0.00511 2.05661 A2 2.16547 -0.00002 0.00000 -0.01756 -0.02395 2.14152 A3 2.05647 0.00027 0.00000 0.01330 0.01822 2.07469 A4 2.04615 -0.00031 0.00000 0.00174 0.00196 2.04811 A5 2.17597 -0.00021 0.00000 -0.02053 -0.02559 2.15038 A6 2.05044 0.00050 0.00000 0.02050 0.02511 2.07555 A7 2.13720 -0.00001 0.00000 -0.00618 -0.00709 2.13011 A8 2.04012 -0.00001 0.00000 -0.01252 -0.01209 2.02803 A9 2.10525 0.00002 0.00000 0.01892 0.01937 2.12463 A10 2.09557 0.00046 0.00000 0.00533 0.00561 2.10118 A11 2.12227 -0.00029 0.00000 0.01313 0.01299 2.13526 A12 2.06534 -0.00017 0.00000 -0.01846 -0.01860 2.04674 A13 2.09617 0.00030 0.00000 0.00405 0.00413 2.10030 A14 2.06554 -0.00009 0.00000 -0.01796 -0.01801 2.04753 A15 2.12148 -0.00021 0.00000 0.01391 0.01387 2.13535 A16 2.13578 -0.00012 0.00000 -0.00684 -0.00805 2.12772 A17 2.04214 0.00005 0.00000 -0.01174 -0.01122 2.03092 A18 2.10413 0.00009 0.00000 0.01933 0.01990 2.12403 A19 2.19456 0.00006 0.00000 0.00357 0.00268 2.19724 A20 1.74658 -0.00096 0.00000 -0.07222 -0.07931 1.66727 A21 2.05527 0.00011 0.00000 0.00989 0.01303 2.06831 A22 1.45381 -0.00016 0.00000 0.02186 0.02359 1.47740 A23 1.95788 0.00003 0.00000 -0.01066 -0.01206 1.94582 A24 1.88055 0.00075 0.00000 0.05155 0.05552 1.93607 A25 2.25084 -0.00075 0.00000 -0.00761 -0.00636 2.24448 A26 1.67703 -0.00084 0.00000 -0.07924 -0.08628 1.59075 A27 2.05422 0.00044 0.00000 0.02615 0.02702 2.08124 A28 1.27036 0.00122 0.00000 0.08819 0.08854 1.35890 A29 1.94928 0.00011 0.00000 -0.02380 -0.02534 1.92394 A30 2.01896 0.00023 0.00000 0.01651 0.02262 2.04158 A31 1.34861 -0.00057 0.00000 -0.00376 -0.01194 1.33667 A32 1.74599 -0.00053 0.00000 -0.00711 -0.00713 1.73885 A33 2.04483 0.00118 0.00000 0.03517 0.03897 2.08380 A34 1.67934 -0.00006 0.00000 0.00353 0.00491 1.68425 A35 2.19902 0.00039 0.00000 0.00783 0.00927 2.20828 A36 2.22409 -0.00052 0.00000 -0.02715 -0.02848 2.19561 D1 0.03820 -0.00016 0.00000 -0.00275 -0.00327 0.03493 D2 -2.94282 -0.00007 0.00000 -0.01765 -0.01707 -2.95989 D3 3.02661 -0.00052 0.00000 -0.00456 -0.00621 3.02040 D4 0.04559 -0.00042 0.00000 -0.01946 -0.02002 0.02557 D5 -0.09073 0.00024 0.00000 0.01916 0.01896 -0.07177 D6 3.10196 -0.00006 0.00000 0.00177 0.00143 3.10339 D7 -3.08891 0.00060 0.00000 0.02358 0.02553 -3.06338 D8 0.10378 0.00030 0.00000 0.00619 0.00800 0.11178 D9 0.96675 -0.00298 0.00000 -0.17525 -0.17543 0.79133 D10 -0.58580 -0.00210 0.00000 -0.15126 -0.14803 -0.73383 D11 -2.61593 -0.00242 0.00000 -0.16990 -0.16775 -2.78368 D12 -2.32843 -0.00338 0.00000 -0.17784 -0.17951 -2.50794 D13 2.40220 -0.00250 0.00000 -0.15385 -0.15211 2.25009 D14 0.37208 -0.00282 0.00000 -0.17249 -0.17184 0.20024 D15 0.03509 -0.00005 0.00000 -0.01572 -0.01479 0.02030 D16 3.13941 -0.00008 0.00000 -0.00867 -0.00808 3.13133 D17 3.02791 -0.00020 0.00000 -0.00566 -0.00627 3.02164 D18 -0.15094 -0.00023 0.00000 0.00139 0.00043 -0.15051 D19 -0.79006 0.00120 0.00000 0.10153 0.10131 -0.68875 D20 0.47969 0.00220 0.00000 0.15219 0.14635 0.62604 D21 2.63064 0.00210 0.00000 0.12945 0.12613 2.75677 D22 2.51246 0.00137 0.00000 0.08819 0.08933 2.60180 D23 -2.50097 0.00236 0.00000 0.13885 0.13436 -2.36660 D24 -0.35002 0.00227 0.00000 0.11610 0.11415 -0.23587 D25 -0.06039 0.00012 0.00000 0.01818 0.01765 -0.04273 D26 3.08663 0.00004 0.00000 0.01579 0.01547 3.10210 D27 3.11983 0.00014 0.00000 0.01155 0.01127 3.13110 D28 -0.01634 0.00007 0.00000 0.00915 0.00909 -0.00725 D29 0.00840 -0.00006 0.00000 -0.00171 -0.00193 0.00648 D30 -3.13322 0.00002 0.00000 0.00168 0.00198 -3.13124 D31 -3.13844 0.00001 0.00000 0.00070 0.00024 -3.13820 D32 0.00312 0.00009 0.00000 0.00409 0.00415 0.00727 D33 0.06859 -0.00013 0.00000 -0.01747 -0.01692 0.05167 D34 -3.12587 0.00017 0.00000 -0.00039 0.00060 -3.12527 D35 -3.07297 -0.00021 0.00000 -0.02097 -0.02103 -3.09400 D36 0.01576 0.00010 0.00000 -0.00390 -0.00351 0.01225 D37 0.57833 0.00199 0.00000 0.16616 0.16518 0.74351 D38 2.22199 0.00195 0.00000 0.17074 0.16998 2.39197 D39 -1.58840 0.00174 0.00000 0.15646 0.15713 -1.43127 D40 -1.60684 0.00194 0.00000 0.15826 0.15773 -1.44911 D41 0.03682 0.00190 0.00000 0.16283 0.16253 0.19935 D42 2.50962 0.00168 0.00000 0.14855 0.14968 2.65930 D43 2.73571 0.00195 0.00000 0.16304 0.16137 2.89709 D44 -1.90381 0.00191 0.00000 0.16762 0.16618 -1.73763 D45 0.56898 0.00169 0.00000 0.15334 0.15333 0.72231 D46 -0.55460 -0.00247 0.00000 -0.17638 -0.17711 -0.73171 D47 -2.28115 -0.00189 0.00000 -0.16805 -0.16777 -2.44892 D48 1.44339 -0.00138 0.00000 -0.13478 -0.13614 1.30724 D49 1.69647 -0.00313 0.00000 -0.16966 -0.17070 1.52577 D50 -0.03008 -0.00256 0.00000 -0.16133 -0.16136 -0.19144 D51 -2.58873 -0.00205 0.00000 -0.12806 -0.12974 -2.71846 D52 -2.73183 -0.00255 0.00000 -0.16324 -0.16321 -2.89505 D53 1.82480 -0.00197 0.00000 -0.15491 -0.15388 1.67092 D54 -0.73385 -0.00146 0.00000 -0.12164 -0.12225 -0.85610 Item Value Threshold Converged? Maximum Force 0.010791 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.749069 0.001800 NO RMS Displacement 0.143797 0.001200 NO Predicted change in Energy=-1.126788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771050 -0.680188 -0.373916 2 6 0 0.800169 0.761880 -0.358431 3 6 0 2.063201 1.412941 0.063194 4 6 0 3.147053 0.707765 0.395699 5 6 0 3.104484 -0.755158 0.404749 6 6 0 1.982161 -1.399711 0.073042 7 6 0 -0.376167 -1.396378 -0.610223 8 6 0 -0.307640 1.532837 -0.547131 9 1 0 2.067620 2.503792 0.058486 10 1 0 4.088791 1.181574 0.671602 11 1 0 4.014647 -1.280078 0.693425 12 1 0 1.921218 -2.488905 0.086721 13 1 0 -1.102328 -1.196563 -1.394764 14 1 0 -1.126835 1.380169 -1.237644 15 16 0 -1.709023 -0.097690 0.662734 16 8 0 -2.849359 -0.004508 -0.201521 17 8 0 -1.745999 -0.302943 2.070815 18 1 0 -0.417492 -2.435918 -0.282963 19 1 0 -0.311882 2.557057 -0.178512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442445 0.000000 3 C 2.498381 1.482194 0.000000 4 C 2.857291 2.465666 1.335128 0.000000 5 C 2.461067 2.862467 2.429317 1.463570 0.000000 6 C 1.477929 2.501150 2.813837 2.429514 1.336071 7 C 1.372908 2.470879 3.781042 4.225208 3.681883 8 C 2.468006 1.362799 2.451073 3.674857 4.217058 9 H 3.464938 2.194200 1.090871 2.122404 3.437403 10 H 3.945462 3.471620 2.127605 1.089719 2.188835 11 H 3.466988 3.950805 3.384920 2.189265 1.089620 12 H 2.192380 3.467350 3.904499 3.437563 2.123002 13 H 2.195067 2.920441 4.353817 4.988934 4.596776 14 H 2.931393 2.206500 3.445227 4.624506 5.016088 15 S 2.750402 2.842126 4.107448 4.929659 4.865045 16 O 3.686954 3.732428 5.119813 6.068028 6.031524 17 O 3.529102 3.676691 4.635171 5.269678 5.148540 18 H 2.122143 3.422616 4.592099 4.800970 3.962602 19 H 3.419164 2.119360 2.647346 3.964067 4.794008 6 7 8 9 10 6 C 0.000000 7 C 2.455316 0.000000 8 C 3.771954 2.930695 0.000000 9 H 3.904466 4.650871 2.636548 0.000000 10 H 3.385143 5.312698 4.575729 2.491847 0.000000 11 H 2.128423 4.581732 5.304114 4.302527 2.462865 12 H 1.090983 2.637675 4.641549 4.994923 4.302658 13 H 3.421958 1.087539 2.966417 5.084598 6.072324 14 H 4.371669 2.943871 1.082218 3.625883 5.557644 15 S 3.958262 2.254665 2.467035 4.625566 5.937275 16 O 5.036424 2.867232 2.990520 5.525926 7.092746 17 O 4.369574 3.203124 3.506081 5.144990 6.181129 18 H 2.637954 1.090619 3.979053 5.540136 5.856964 19 H 4.580604 3.977456 1.088543 2.391868 4.688343 11 12 13 14 15 11 H 0.000000 12 H 2.492347 0.000000 13 H 5.527290 3.606491 0.000000 14 H 6.102522 5.100422 2.581634 0.000000 15 S 5.844602 4.385014 2.410165 2.476781 0.000000 16 O 7.038649 5.386439 2.428362 2.440895 1.433871 17 O 6.003086 4.707817 3.636359 3.763261 1.423443 18 H 4.683285 2.368342 1.800306 3.997137 2.833673 19 H 5.848310 5.524384 4.024144 1.780723 3.115667 16 17 18 19 16 O 0.000000 17 O 2.543615 0.000000 18 H 3.439820 3.443078 0.000000 19 H 3.605681 3.910980 4.995184 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 0.648729 -0.607901 -0.608619 2 6 0 0.725358 0.821537 -0.431182 3 6 0 1.978273 1.370653 0.139409 4 6 0 3.012793 0.589729 0.459554 5 6 0 2.920392 -0.862538 0.303280 6 6 0 1.801932 -1.420724 -0.168486 7 6 0 -0.503413 -1.246585 -0.995307 8 6 0 -0.340543 1.653152 -0.602913 9 1 0 2.019790 2.454455 0.256228 10 1 0 3.949193 0.991785 0.845552 11 1 0 3.790758 -1.452550 0.588971 12 1 0 1.703502 -2.501539 -0.279808 13 1 0 -1.167781 -0.933135 -1.797245 14 1 0 -1.115920 1.610097 -1.356661 15 16 0 -1.874628 -0.040411 0.326975 16 8 0 -2.950203 0.192751 -0.592133 17 8 0 -2.013512 -0.395760 1.698334 18 1 0 -0.601783 -2.312959 -0.788864 19 1 0 -0.335121 2.630565 -0.123788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0426547 0.6662716 0.6104072 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4743357125 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.015426 -0.013129 -0.000581 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111259580806E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014811362 -0.009318635 0.000815040 2 6 0.015453446 0.006511943 0.001745495 3 6 -0.023218573 0.006462075 -0.005479513 4 6 0.014954944 -0.017361433 0.004716351 5 6 0.015622125 0.016400350 0.004932794 6 6 -0.022739819 -0.004737603 -0.006227219 7 6 -0.003866333 -0.004292252 0.002019462 8 6 -0.007265773 0.004571767 0.003053865 9 1 -0.000357851 -0.000005603 -0.000084617 10 1 0.000195411 -0.000180971 0.000101519 11 1 0.000185900 0.000171900 0.000191072 12 1 -0.000274531 0.000017477 -0.000184934 13 1 0.001202798 0.002187926 -0.001422927 14 1 0.000701800 -0.004452950 -0.000414753 15 16 -0.005939052 0.003641754 -0.001659649 16 8 -0.001735803 0.000317130 0.001594863 17 8 0.004416427 -0.000161011 0.000765629 18 1 -0.001465675 -0.000441175 -0.002521268 19 1 -0.000680804 0.000669311 -0.001941209 ------------------------------------------------------------------- Cartesian Forces: Max 0.023218573 RMS 0.007380754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018725904 RMS 0.003238570 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06725 -0.00183 0.00436 0.00877 0.01107 Eigenvalues --- 0.01131 0.01245 0.01591 0.01739 0.02204 Eigenvalues --- 0.02275 0.02642 0.02705 0.02789 0.02964 Eigenvalues --- 0.03370 0.03442 0.03565 0.04199 0.04415 Eigenvalues --- 0.04834 0.05064 0.05201 0.06205 0.09327 Eigenvalues --- 0.10392 0.10512 0.10906 0.11298 0.11599 Eigenvalues --- 0.15005 0.15296 0.16214 0.24633 0.25709 Eigenvalues --- 0.25768 0.26180 0.26590 0.27048 0.27109 Eigenvalues --- 0.27800 0.28121 0.37850 0.39615 0.46655 Eigenvalues --- 0.50034 0.51312 0.52059 0.53460 0.54295 Eigenvalues --- 0.68638 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62082 -0.56822 -0.21573 -0.20593 0.18360 D12 D9 A28 A22 D54 1 0.16293 0.15214 0.13941 0.09686 0.08655 RFO step: Lambda0=2.649173415D-05 Lambda=-1.31992586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.09297642 RMS(Int)= 0.00392448 Iteration 2 RMS(Cart)= 0.00456710 RMS(Int)= 0.00113417 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00113416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72583 0.00600 0.00000 0.03801 0.03790 2.76373 R2 2.79288 -0.00836 0.00000 -0.05790 -0.05782 2.73506 R3 2.59442 0.00645 0.00000 0.01861 0.01983 2.61425 R4 2.80094 -0.00864 0.00000 -0.05868 -0.05889 2.74205 R5 2.57532 0.00752 0.00000 0.03194 0.03080 2.60612 R6 2.52303 0.01873 0.00000 0.06307 0.06297 2.58600 R7 2.06145 -0.00001 0.00000 -0.00203 -0.00203 2.05941 R8 2.76575 -0.00791 0.00000 -0.04809 -0.04795 2.71779 R9 2.05927 0.00012 0.00000 -0.00111 -0.00111 2.05816 R10 2.52481 0.01859 0.00000 0.06251 0.06274 2.58755 R11 2.05908 0.00012 0.00000 -0.00107 -0.00107 2.05801 R12 2.06166 0.00000 0.00000 -0.00215 -0.00215 2.05951 R13 2.05515 0.00063 0.00000 -0.00023 -0.00023 2.05492 R14 4.26070 0.00377 0.00000 0.13924 0.13789 4.39859 R15 2.06097 -0.00028 0.00000 -0.00931 -0.00931 2.05166 R16 2.04510 0.00036 0.00000 0.00553 0.00553 2.05063 R17 4.66202 -0.00153 0.00000 -0.16441 -0.16314 4.49888 R18 2.05705 -0.00002 0.00000 -0.00227 -0.00227 2.05478 R19 2.70962 0.00044 0.00000 0.00022 0.00022 2.70984 R20 2.68992 0.00067 0.00000 0.00224 0.00224 2.69216 A1 2.05661 0.00136 0.00000 0.00714 0.00645 2.06306 A2 2.14152 -0.00243 0.00000 -0.04604 -0.04626 2.09525 A3 2.07469 0.00095 0.00000 0.03806 0.03897 2.11366 A4 2.04811 0.00184 0.00000 0.00709 0.00820 2.05632 A5 2.15038 -0.00163 0.00000 -0.03115 -0.03346 2.11691 A6 2.07555 -0.00033 0.00000 0.02407 0.02515 2.10070 A7 2.13011 -0.00055 0.00000 -0.00753 -0.00806 2.12205 A8 2.02803 -0.00011 0.00000 0.02197 0.02220 2.05023 A9 2.12463 0.00066 0.00000 -0.01413 -0.01388 2.11074 A10 2.10118 -0.00116 0.00000 0.00100 0.00079 2.10197 A11 2.13526 0.00085 0.00000 -0.01771 -0.01761 2.11765 A12 2.04674 0.00032 0.00000 0.01670 0.01681 2.06355 A13 2.10030 -0.00108 0.00000 0.00073 0.00086 2.10117 A14 2.04753 0.00027 0.00000 0.01668 0.01661 2.06414 A15 2.13535 0.00081 0.00000 -0.01742 -0.01748 2.11786 A16 2.12772 -0.00041 0.00000 -0.00733 -0.00734 2.12039 A17 2.03092 -0.00013 0.00000 0.02021 0.02019 2.05111 A18 2.12403 0.00054 0.00000 -0.01251 -0.01255 2.11148 A19 2.19724 -0.00023 0.00000 -0.01100 -0.01083 2.18641 A20 1.66727 0.00096 0.00000 -0.05085 -0.05145 1.61582 A21 2.06831 -0.00034 0.00000 0.02030 0.01962 2.08793 A22 1.47740 -0.00046 0.00000 0.01304 0.01062 1.48802 A23 1.94582 0.00016 0.00000 0.00314 0.00321 1.94903 A24 1.93607 0.00045 0.00000 0.00816 0.01105 1.94712 A25 2.24448 -0.00068 0.00000 -0.02465 -0.02648 2.21800 A26 1.59075 0.00177 0.00000 0.00858 0.00547 1.59622 A27 2.08124 -0.00065 0.00000 -0.00050 0.00064 2.08188 A28 1.35890 -0.00174 0.00000 0.04851 0.05185 1.41075 A29 1.92394 0.00127 0.00000 0.01381 0.01369 1.93763 A30 2.04158 -0.00016 0.00000 -0.02689 -0.02658 2.01501 A31 1.33667 0.00104 0.00000 -0.02093 -0.02494 1.31173 A32 1.73885 0.00061 0.00000 0.04110 0.04194 1.78079 A33 2.08380 -0.00106 0.00000 -0.00452 -0.00467 2.07913 A34 1.68425 -0.00003 0.00000 0.03890 0.03917 1.72342 A35 2.20828 -0.00082 0.00000 -0.03656 -0.03513 2.17315 A36 2.19561 0.00058 0.00000 -0.01035 -0.01105 2.18457 D1 0.03493 0.00014 0.00000 -0.00195 -0.00086 0.03407 D2 -2.95989 0.00112 0.00000 -0.00424 -0.00231 -2.96221 D3 3.02040 -0.00074 0.00000 -0.00454 -0.00325 3.01715 D4 0.02557 0.00024 0.00000 -0.00683 -0.00470 0.02087 D5 -0.07177 -0.00018 0.00000 0.01536 0.01445 -0.05732 D6 3.10339 -0.00035 0.00000 0.00310 0.00262 3.10601 D7 -3.06338 0.00098 0.00000 0.02549 0.02473 -3.03865 D8 0.11178 0.00081 0.00000 0.01323 0.01290 0.12468 D9 0.79133 0.00090 0.00000 -0.06679 -0.06571 0.72562 D10 -0.73383 0.00079 0.00000 -0.04559 -0.04178 -0.77561 D11 -2.78368 -0.00025 0.00000 -0.02967 -0.02820 -2.81188 D12 -2.50794 0.00004 0.00000 -0.07215 -0.07123 -2.57917 D13 2.25009 -0.00006 0.00000 -0.05095 -0.04730 2.20279 D14 0.20024 -0.00111 0.00000 -0.03503 -0.03372 0.16652 D15 0.02030 0.00013 0.00000 -0.01057 -0.01119 0.00911 D16 3.13133 0.00032 0.00000 0.00006 0.00009 3.13142 D17 3.02164 -0.00094 0.00000 -0.01313 -0.01484 3.00680 D18 -0.15051 -0.00074 0.00000 -0.00251 -0.00356 -0.15407 D19 -0.68875 0.00052 0.00000 0.02666 0.02750 -0.66125 D20 0.62604 -0.00014 0.00000 0.10108 0.10191 0.72794 D21 2.75677 0.00061 0.00000 0.07425 0.07381 2.83059 D22 2.60180 0.00135 0.00000 0.02578 0.02752 2.62932 D23 -2.36660 0.00068 0.00000 0.10020 0.10193 -2.26467 D24 -0.23587 0.00144 0.00000 0.07337 0.07384 -0.16203 D25 -0.04273 -0.00014 0.00000 0.01148 0.01125 -0.03148 D26 3.10210 0.00009 0.00000 0.01483 0.01498 3.11708 D27 3.13110 -0.00033 0.00000 -0.00037 -0.00104 3.13005 D28 -0.00725 -0.00011 0.00000 0.00299 0.00268 -0.00457 D29 0.00648 0.00011 0.00000 0.00199 0.00242 0.00889 D30 -3.13124 0.00023 0.00000 0.00417 0.00443 -3.12681 D31 -3.13820 -0.00010 0.00000 -0.00126 -0.00126 -3.13946 D32 0.00727 0.00001 0.00000 0.00092 0.00076 0.00803 D33 0.05167 0.00004 0.00000 -0.01544 -0.01527 0.03640 D34 -3.12527 0.00020 0.00000 -0.00191 -0.00241 -3.12768 D35 -3.09400 -0.00008 0.00000 -0.01766 -0.01727 -3.11127 D36 0.01225 0.00008 0.00000 -0.00413 -0.00441 0.00784 D37 0.74351 0.00133 0.00000 0.09714 0.09802 0.84153 D38 2.39197 0.00132 0.00000 0.12510 0.12487 2.51685 D39 -1.43127 0.00184 0.00000 0.15058 0.15126 -1.28001 D40 -1.44911 0.00163 0.00000 0.10519 0.10566 -1.34345 D41 0.19935 0.00162 0.00000 0.13316 0.13251 0.33187 D42 2.65930 0.00214 0.00000 0.15863 0.15890 2.81819 D43 2.89709 0.00161 0.00000 0.09658 0.09752 2.99461 D44 -1.73763 0.00160 0.00000 0.12454 0.12438 -1.61326 D45 0.72231 0.00212 0.00000 0.15002 0.15076 0.87307 D46 -0.73171 -0.00072 0.00000 -0.09678 -0.09660 -0.82831 D47 -2.44892 -0.00144 0.00000 -0.12877 -0.12855 -2.57747 D48 1.30724 -0.00139 0.00000 -0.12120 -0.12154 1.18570 D49 1.52577 -0.00163 0.00000 -0.13181 -0.13118 1.39459 D50 -0.19144 -0.00235 0.00000 -0.16380 -0.16313 -0.35457 D51 -2.71846 -0.00230 0.00000 -0.15623 -0.15612 -2.87459 D52 -2.89505 -0.00100 0.00000 -0.09171 -0.09118 -2.98623 D53 1.67092 -0.00172 0.00000 -0.12370 -0.12313 1.54779 D54 -0.85610 -0.00168 0.00000 -0.11613 -0.11613 -0.97222 Item Value Threshold Converged? Maximum Force 0.018726 0.000450 NO RMS Force 0.003239 0.000300 NO Maximum Displacement 0.468881 0.001800 NO RMS Displacement 0.093653 0.001200 NO Predicted change in Energy=-8.871421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797064 -0.715644 -0.412375 2 6 0 0.806019 0.746408 -0.377254 3 6 0 2.015326 1.405382 0.079720 4 6 0 3.120846 0.692817 0.457522 5 6 0 3.099174 -0.745179 0.447520 6 6 0 1.975027 -1.418217 0.049753 7 6 0 -0.374074 -1.394563 -0.697506 8 6 0 -0.343285 1.475291 -0.600279 9 1 0 2.019171 2.495072 0.094388 10 1 0 4.034056 1.192105 0.778399 11 1 0 3.993921 -1.276711 0.768362 12 1 0 1.943642 -2.507610 0.050679 13 1 0 -1.094007 -1.111272 -1.461652 14 1 0 -1.131045 1.253128 -1.312754 15 16 0 -1.629458 -0.035751 0.715122 16 8 0 -2.872813 0.063150 0.007586 17 8 0 -1.497878 -0.192136 2.125016 18 1 0 -0.466081 -2.442438 -0.428763 19 1 0 -0.381936 2.516144 -0.288125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462501 0.000000 3 C 2.495009 1.451032 0.000000 4 C 2.853147 2.461331 1.368451 0.000000 5 C 2.457641 2.857209 2.436168 1.438194 0.000000 6 C 1.447332 2.496901 2.824045 2.436317 1.369271 7 C 1.383400 2.465550 3.762048 4.231514 3.714328 8 C 2.477075 1.379098 2.455673 3.705592 4.228344 9 H 3.472614 2.179911 1.089795 2.143286 3.433705 10 H 3.941519 3.457514 2.146838 1.089130 2.176363 11 H 3.453814 3.945651 3.403335 2.176677 1.089054 12 H 2.177201 3.473607 3.913756 3.434249 2.144505 13 H 2.198557 2.870015 4.286877 4.970206 4.621874 14 H 2.899025 2.210009 3.444098 4.639655 4.998654 15 S 2.760708 2.781475 3.970522 4.812749 4.789035 16 O 3.775035 3.761482 5.069585 6.043416 6.042480 17 O 3.461094 3.528479 4.367826 4.989619 4.924707 18 H 2.139537 3.433602 4.606696 4.845758 4.044700 19 H 3.442373 2.133341 2.667577 4.018705 4.826544 6 7 8 9 10 6 C 0.000000 7 C 2.465205 0.000000 8 C 3.764240 2.871666 0.000000 9 H 3.913792 4.635082 2.665280 0.000000 10 H 3.403572 5.319846 4.598050 2.495066 0.000000 11 H 2.147639 4.608909 5.315830 4.310478 2.469163 12 H 1.089846 2.677772 4.638673 5.003443 4.311299 13 H 3.434753 1.087417 2.827694 5.011871 6.051479 14 H 4.317429 2.821667 1.085146 3.666924 5.572693 15 S 3.917427 2.327633 2.380707 4.483623 5.795431 16 O 5.069298 2.977546 2.960094 5.463817 7.040848 17 O 4.227418 3.267322 3.397150 4.869720 5.859334 18 H 2.690170 1.085692 3.923403 5.552402 5.909177 19 H 4.598764 3.932084 1.087340 2.431476 4.731970 11 12 13 14 15 11 H 0.000000 12 H 2.496763 0.000000 13 H 5.557638 3.669362 0.000000 14 H 6.082466 5.045374 2.369373 0.000000 15 S 5.758924 4.395294 2.486321 2.453957 0.000000 16 O 7.037475 5.459754 2.588838 2.488595 1.433988 17 O 5.759919 4.637710 3.724528 3.747214 1.424630 18 H 4.762735 2.457820 1.798097 3.857567 2.907586 19 H 5.886428 5.546279 3.878447 1.790597 3.012471 16 17 18 19 16 O 0.000000 17 O 2.537543 0.000000 18 H 3.501533 3.556719 0.000000 19 H 3.508432 3.795175 4.961289 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 0.672191 -0.672162 -0.635791 2 6 0 0.687863 0.785634 -0.519630 3 6 0 1.866052 1.406389 0.056588 4 6 0 2.937655 0.663087 0.471110 5 6 0 2.907677 -0.771931 0.380402 6 6 0 1.810169 -1.410821 -0.131652 7 6 0 -0.480173 -1.322588 -1.039275 8 6 0 -0.438228 1.537237 -0.782160 9 1 0 1.875723 2.493563 0.131505 10 1 0 3.829084 1.134831 0.882224 11 1 0 3.774195 -1.329231 0.733392 12 1 0 1.771930 -2.498270 -0.192950 13 1 0 -1.142609 -0.990756 -1.835229 14 1 0 -1.175152 1.362264 -1.559251 15 16 0 -1.823485 -0.030116 0.354605 16 8 0 -3.013186 0.119844 -0.431808 17 8 0 -1.792676 -0.264459 1.759492 18 1 0 -0.597512 -2.382565 -0.835784 19 1 0 -0.492240 2.559864 -0.416612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0068352 0.6814697 0.6327668 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2057464252 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 0.032154 -0.008759 -0.010115 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675477968974E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005423417 0.006599075 -0.003826750 2 6 -0.001362647 -0.005171861 -0.004545943 3 6 0.011366805 -0.005429437 0.005431824 4 6 -0.009973028 0.008303810 -0.003205386 5 6 -0.010518630 -0.008119838 -0.003414919 6 6 0.012193412 0.004596688 0.005358276 7 6 0.000633026 0.003034546 0.006408454 8 6 0.000522996 -0.002655708 0.006136266 9 1 0.000268459 -0.000222618 -0.000037360 10 1 -0.000204861 0.000178183 -0.000232333 11 1 -0.000238334 -0.000183226 -0.000202672 12 1 0.000353116 0.000175814 -0.000141352 13 1 0.001374441 0.001915445 0.001016222 14 1 0.002282934 -0.002072266 -0.000901436 15 16 -0.005224557 0.000052971 -0.006629963 16 8 0.000722655 -0.000551665 0.001139743 17 8 0.004989061 0.000314193 -0.000284046 18 1 -0.000576776 -0.000493044 -0.001331710 19 1 -0.001184654 -0.000271060 -0.000736915 ------------------------------------------------------------------- Cartesian Forces: Max 0.012193412 RMS 0.004405842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012728069 RMS 0.002106671 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06700 -0.00079 0.00435 0.00873 0.01114 Eigenvalues --- 0.01145 0.01248 0.01598 0.01733 0.02203 Eigenvalues --- 0.02313 0.02644 0.02715 0.02797 0.02964 Eigenvalues --- 0.03384 0.03436 0.03557 0.04200 0.04435 Eigenvalues --- 0.04850 0.05060 0.05203 0.06246 0.09709 Eigenvalues --- 0.10253 0.10512 0.10906 0.11338 0.11554 Eigenvalues --- 0.14998 0.15308 0.16192 0.25703 0.25739 Eigenvalues --- 0.25899 0.26175 0.26930 0.27035 0.27260 Eigenvalues --- 0.27963 0.28122 0.37479 0.39856 0.46662 Eigenvalues --- 0.50036 0.51314 0.51999 0.53469 0.54299 Eigenvalues --- 0.69232 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63033 -0.55983 -0.21455 -0.20597 0.17921 D12 D9 A28 A22 D13 1 0.16016 0.15116 0.14257 0.09269 0.08161 RFO step: Lambda0=8.450199571D-05 Lambda=-7.01133212D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.10767312 RMS(Int)= 0.01043416 Iteration 2 RMS(Cart)= 0.01066190 RMS(Int)= 0.00155915 Iteration 3 RMS(Cart)= 0.00013099 RMS(Int)= 0.00155353 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00155353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76373 -0.00663 0.00000 -0.04043 -0.04157 2.72216 R2 2.73506 0.00256 0.00000 0.03435 0.03424 2.76930 R3 2.61425 -0.00328 0.00000 -0.01129 -0.01076 2.60348 R4 2.74205 0.00197 0.00000 0.02681 0.02653 2.76859 R5 2.60612 -0.00216 0.00000 -0.00473 -0.00599 2.60012 R6 2.58600 -0.01238 0.00000 -0.05362 -0.05351 2.53249 R7 2.05941 -0.00022 0.00000 -0.00019 -0.00019 2.05923 R8 2.71779 0.00241 0.00000 0.03349 0.03391 2.75170 R9 2.05816 -0.00016 0.00000 0.00153 0.00153 2.05969 R10 2.58755 -0.01273 0.00000 -0.05462 -0.05431 2.53324 R11 2.05801 -0.00017 0.00000 0.00169 0.00169 2.05970 R12 2.05951 -0.00019 0.00000 0.00010 0.00010 2.05961 R13 2.05492 -0.00113 0.00000 -0.00328 -0.00328 2.05164 R14 4.39859 -0.00446 0.00000 0.06330 0.06299 4.46158 R15 2.05166 0.00020 0.00000 -0.00532 -0.00532 2.04634 R16 2.05063 -0.00064 0.00000 0.00572 0.00572 2.05635 R17 4.49888 -0.00309 0.00000 -0.10002 -0.09882 4.40006 R18 2.05478 -0.00043 0.00000 -0.00634 -0.00634 2.04844 R19 2.70984 -0.00123 0.00000 -0.00788 -0.00788 2.70197 R20 2.69216 0.00015 0.00000 0.00052 0.00052 2.69268 A1 2.06306 -0.00079 0.00000 -0.00254 -0.00296 2.06010 A2 2.09525 0.00120 0.00000 -0.00628 -0.00798 2.08727 A3 2.11366 -0.00049 0.00000 0.00530 0.00722 2.12088 A4 2.05632 -0.00040 0.00000 0.00799 0.00892 2.06524 A5 2.11691 -0.00091 0.00000 -0.03448 -0.03765 2.07926 A6 2.10070 0.00123 0.00000 0.02410 0.02616 2.12686 A7 2.12205 -0.00011 0.00000 -0.00858 -0.00926 2.11279 A8 2.05023 0.00030 0.00000 -0.00831 -0.00797 2.04226 A9 2.11074 -0.00019 0.00000 0.01689 0.01724 2.12798 A10 2.10197 0.00063 0.00000 0.00420 0.00417 2.10614 A11 2.11765 -0.00060 0.00000 0.00958 0.00959 2.12725 A12 2.06355 -0.00003 0.00000 -0.01377 -0.01376 2.04978 A13 2.10117 0.00068 0.00000 0.00556 0.00574 2.10691 A14 2.06414 -0.00003 0.00000 -0.01457 -0.01466 2.04947 A15 2.11786 -0.00065 0.00000 0.00900 0.00891 2.12678 A16 2.12039 -0.00001 0.00000 -0.00552 -0.00589 2.11449 A17 2.05111 0.00028 0.00000 -0.00967 -0.00949 2.04162 A18 2.11148 -0.00028 0.00000 0.01534 0.01550 2.12698 A19 2.18641 -0.00084 0.00000 -0.03498 -0.03615 2.15026 A20 1.61582 0.00120 0.00000 -0.03941 -0.03925 1.57657 A21 2.08793 0.00015 0.00000 0.03574 0.03568 2.12361 A22 1.48802 -0.00117 0.00000 -0.02131 -0.02327 1.46475 A23 1.94903 0.00054 0.00000 0.01482 0.01502 1.96405 A24 1.94712 0.00007 0.00000 0.01168 0.01253 1.95965 A25 2.21800 -0.00134 0.00000 -0.05724 -0.05876 2.15924 A26 1.59622 0.00126 0.00000 -0.00801 -0.00945 1.58677 A27 2.08188 0.00044 0.00000 0.03549 0.03633 2.11821 A28 1.41075 -0.00040 0.00000 0.06039 0.06391 1.47466 A29 1.93763 0.00067 0.00000 0.01274 0.01334 1.95097 A30 2.01501 -0.00072 0.00000 -0.04520 -0.04518 1.96983 A31 1.31173 -0.00117 0.00000 -0.03298 -0.03696 1.27477 A32 1.78079 0.00061 0.00000 0.07420 0.07526 1.85606 A33 2.07913 -0.00083 0.00000 -0.05332 -0.06230 2.01683 A34 1.72342 0.00157 0.00000 0.11957 0.12009 1.84351 A35 2.17315 -0.00206 0.00000 -0.12877 -0.13223 2.04092 A36 2.18457 0.00118 0.00000 0.02087 0.02458 2.20915 D1 0.03407 -0.00039 0.00000 -0.02965 -0.02899 0.00508 D2 -2.96221 0.00012 0.00000 -0.01314 -0.01277 -2.97498 D3 3.01715 -0.00095 0.00000 -0.05384 -0.05242 2.96473 D4 0.02087 -0.00045 0.00000 -0.03733 -0.03620 -0.01533 D5 -0.05732 0.00014 0.00000 0.02664 0.02609 -0.03123 D6 3.10601 0.00013 0.00000 0.01848 0.01836 3.12437 D7 -3.03865 0.00055 0.00000 0.05221 0.05146 -2.98719 D8 0.12468 0.00054 0.00000 0.04404 0.04373 0.16841 D9 0.72562 -0.00006 0.00000 -0.07229 -0.07161 0.65401 D10 -0.77561 0.00052 0.00000 -0.01852 -0.01814 -0.79375 D11 -2.81188 -0.00041 0.00000 -0.01855 -0.01837 -2.83025 D12 -2.57917 -0.00066 0.00000 -0.09796 -0.09688 -2.67605 D13 2.20279 -0.00008 0.00000 -0.04418 -0.04341 2.15938 D14 0.16652 -0.00101 0.00000 -0.04422 -0.04365 0.12288 D15 0.00911 0.00037 0.00000 0.01577 0.01547 0.02458 D16 3.13142 0.00019 0.00000 0.01572 0.01581 -3.13595 D17 3.00680 -0.00031 0.00000 -0.00566 -0.00679 3.00001 D18 -0.15407 -0.00049 0.00000 -0.00571 -0.00645 -0.16053 D19 -0.66125 -0.00091 0.00000 0.02167 0.02298 -0.63827 D20 0.72794 -0.00030 0.00000 0.09803 0.09965 0.82759 D21 2.83059 -0.00017 0.00000 0.05115 0.05122 2.88181 D22 2.62932 -0.00025 0.00000 0.04009 0.04147 2.67079 D23 -2.26467 0.00036 0.00000 0.11645 0.11813 -2.14654 D24 -0.16203 0.00049 0.00000 0.06957 0.06971 -0.09232 D25 -0.03148 -0.00018 0.00000 0.00249 0.00246 -0.02903 D26 3.11708 -0.00024 0.00000 0.00083 0.00105 3.11812 D27 3.13005 -0.00001 0.00000 0.00282 0.00240 3.13245 D28 -0.00457 -0.00006 0.00000 0.00117 0.00098 -0.00359 D29 0.00889 -0.00009 0.00000 -0.00684 -0.00648 0.00241 D30 -3.12681 -0.00005 0.00000 -0.00548 -0.00530 -3.13211 D31 -3.13946 -0.00003 0.00000 -0.00515 -0.00504 3.13868 D32 0.00803 0.00000 0.00000 -0.00379 -0.00387 0.00416 D33 0.03640 0.00011 0.00000 -0.00825 -0.00820 0.02820 D34 -3.12768 0.00012 0.00000 -0.00012 -0.00041 -3.12809 D35 -3.11127 0.00007 0.00000 -0.00973 -0.00951 -3.12078 D36 0.00784 0.00008 0.00000 -0.00160 -0.00172 0.00611 D37 0.84153 -0.00139 0.00000 0.05702 0.05836 0.89990 D38 2.51685 -0.00011 0.00000 0.15845 0.15930 2.67615 D39 -1.28001 0.00157 0.00000 0.22234 0.22026 -1.05975 D40 -1.34345 -0.00047 0.00000 0.08930 0.09011 -1.25334 D41 0.33187 0.00081 0.00000 0.19072 0.19105 0.52291 D42 2.81819 0.00249 0.00000 0.25462 0.25201 3.07020 D43 2.99461 -0.00060 0.00000 0.08092 0.08237 3.07698 D44 -1.61326 0.00068 0.00000 0.18234 0.18331 -1.42995 D45 0.87307 0.00237 0.00000 0.24624 0.24427 1.11734 D46 -0.82831 0.00078 0.00000 -0.07890 -0.08031 -0.90861 D47 -2.57747 0.00066 0.00000 -0.12362 -0.12395 -2.70142 D48 1.18570 -0.00104 0.00000 -0.16883 -0.16496 1.02074 D49 1.39459 -0.00078 0.00000 -0.14115 -0.14263 1.25196 D50 -0.35457 -0.00090 0.00000 -0.18587 -0.18628 -0.54085 D51 -2.87459 -0.00260 0.00000 -0.23109 -0.22729 -3.10188 D52 -2.98623 -0.00022 0.00000 -0.09968 -0.10172 -3.08795 D53 1.54779 -0.00034 0.00000 -0.14441 -0.14536 1.40243 D54 -0.97222 -0.00204 0.00000 -0.18962 -0.18637 -1.15860 Item Value Threshold Converged? Maximum Force 0.012728 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.690403 0.001800 NO RMS Displacement 0.113455 0.001200 NO Predicted change in Energy=-5.685818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795830 -0.709265 -0.464206 2 6 0 0.803801 0.730159 -0.408976 3 6 0 1.991900 1.398751 0.127535 4 6 0 3.058233 0.694619 0.531384 5 6 0 3.050044 -0.760614 0.480744 6 6 0 1.977222 -1.423949 0.026803 7 6 0 -0.374339 -1.372164 -0.763101 8 6 0 -0.358314 1.417151 -0.674879 9 1 0 1.972774 2.487655 0.164433 10 1 0 3.957215 1.178945 0.912476 11 1 0 3.942006 -1.280160 0.830695 12 1 0 1.946094 -2.512855 -0.007685 13 1 0 -1.096395 -1.006767 -1.486855 14 1 0 -1.084227 1.108752 -1.424583 15 16 0 -1.557812 0.010531 0.740794 16 8 0 -2.907860 0.052216 0.271737 17 8 0 -1.132533 -0.053410 2.099249 18 1 0 -0.504113 -2.424332 -0.542375 19 1 0 -0.465857 2.464714 -0.417828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440506 0.000000 3 C 2.494889 1.465072 0.000000 4 C 2.842632 2.442949 1.340135 0.000000 5 C 2.444800 2.838946 2.430491 1.456137 0.000000 6 C 1.465452 2.491386 2.824536 2.431362 1.340532 7 C 1.377704 2.435812 3.751038 4.210680 3.694258 8 C 2.428596 1.375926 2.483487 3.694579 4.206546 9 H 3.464200 2.187256 1.089697 2.127875 3.436832 10 H 3.931277 3.448429 2.127654 1.089941 2.184316 11 H 3.449798 3.927658 3.387316 2.184123 1.089949 12 H 2.187340 3.461649 3.914211 3.437345 2.127820 13 H 2.171367 2.790965 4.234423 4.922290 4.596194 14 H 2.786059 2.177026 3.457706 4.599705 4.921077 15 S 2.740395 2.723426 3.860531 4.671156 4.679170 16 O 3.852115 3.833980 5.083463 6.006193 6.016726 17 O 3.274146 3.264132 3.969699 4.536547 4.540225 18 H 2.153467 3.417492 4.614632 4.855010 4.055461 19 H 3.415867 2.149602 2.733910 4.056285 4.855073 6 7 8 9 10 6 C 0.000000 7 C 2.481222 0.000000 8 C 3.744187 2.790756 0.000000 9 H 3.914028 4.611666 2.698962 0.000000 10 H 3.388192 5.298874 4.604370 2.492047 0.000000 11 H 2.127744 4.602117 5.294807 4.303279 2.460511 12 H 1.089896 2.693740 4.604388 5.003543 4.303567 13 H 3.451423 1.085680 2.660723 4.935336 6.006089 14 H 4.230079 2.663915 1.088171 3.711011 5.557240 15 S 3.881235 2.360966 2.328413 4.351250 5.640052 16 O 5.109117 3.085203 3.042912 5.455590 6.986366 17 O 3.980450 3.241453 3.233844 4.454599 5.369605 18 H 2.735279 1.082875 3.846532 5.546365 5.916387 19 H 4.613895 3.853469 1.083987 2.507284 4.794421 11 12 13 14 15 11 H 0.000000 12 H 2.491201 0.000000 13 H 5.552591 3.703105 0.000000 14 H 6.004681 4.930161 2.116470 0.000000 15 S 5.649952 4.382357 2.492032 2.473708 0.000000 16 O 7.000594 5.497138 2.737790 2.705440 1.429818 17 O 5.372624 4.468331 3.710841 3.710841 1.424904 18 H 4.791912 2.509431 1.803423 3.687480 2.947094 19 H 5.917105 5.546343 3.686676 1.798492 2.925369 16 17 18 19 16 O 0.000000 17 O 2.550047 0.000000 18 H 3.545993 3.604769 0.000000 19 H 3.501289 3.622303 4.890782 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 0.655922 -0.729315 -0.642717 2 6 0 0.643892 0.711136 -0.646581 3 6 0 1.785943 1.417506 -0.060749 4 6 0 2.830893 0.745334 0.441473 5 6 0 2.842578 -0.710727 0.450553 6 6 0 1.809977 -1.406887 -0.045556 7 6 0 -0.484141 -1.420132 -0.990707 8 6 0 -0.505620 1.370419 -1.016903 9 1 0 1.752070 2.506635 -0.070204 10 1 0 3.696933 1.257259 0.860852 11 1 0 3.715057 -1.203112 0.879884 12 1 0 1.793551 -2.496626 -0.037021 13 1 0 -1.160445 -1.094493 -1.775101 14 1 0 -1.176412 1.021775 -1.799593 15 16 0 -1.780801 0.005524 0.373234 16 8 0 -3.096969 0.009233 -0.185398 17 8 0 -1.446314 0.002578 1.758318 18 1 0 -0.616415 -2.464226 -0.735776 19 1 0 -0.641913 2.425911 -0.811015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047800 0.7069957 0.6630012 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3536874507 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998461 0.053247 -0.014133 -0.006355 Ang= 6.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510658594590E-02 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005354589 -0.013343385 0.001459013 2 6 0.007016344 0.011030373 -0.000988933 3 6 -0.017336220 0.006668310 -0.006893162 4 6 0.013832654 -0.011824390 0.005191933 5 6 0.013510849 0.010960670 0.005916033 6 6 -0.016761054 -0.006092638 -0.006832272 7 6 -0.001794702 0.001447023 0.004654911 8 6 -0.003369014 0.002327315 0.003312818 9 1 -0.000436342 0.000309278 -0.000116606 10 1 0.000396205 -0.000249765 0.000201511 11 1 0.000427682 0.000223237 0.000129167 12 1 -0.000326344 -0.000239808 -0.000320940 13 1 -0.000756484 -0.001099648 -0.000540681 14 1 0.000360519 0.000837660 -0.000317264 15 16 -0.004800372 -0.001034882 -0.003754921 16 8 0.001563160 -0.000036342 0.000045170 17 8 0.002274641 0.000321753 -0.000198694 18 1 0.000736142 -0.000297247 -0.001020680 19 1 0.000107748 0.000092485 0.000073596 ------------------------------------------------------------------- Cartesian Forces: Max 0.017336220 RMS 0.005834347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017678389 RMS 0.002762067 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06663 0.00228 0.00476 0.00912 0.01122 Eigenvalues --- 0.01160 0.01249 0.01594 0.01728 0.02201 Eigenvalues --- 0.02312 0.02643 0.02711 0.02795 0.02962 Eigenvalues --- 0.03330 0.03408 0.03560 0.04195 0.04439 Eigenvalues --- 0.04882 0.05048 0.05202 0.06245 0.09732 Eigenvalues --- 0.10100 0.10608 0.10906 0.11359 0.11526 Eigenvalues --- 0.14977 0.15313 0.16104 0.25707 0.25758 Eigenvalues --- 0.26125 0.26170 0.27000 0.27015 0.27539 Eigenvalues --- 0.28122 0.28430 0.37133 0.39895 0.46563 Eigenvalues --- 0.50037 0.51314 0.51915 0.53460 0.54298 Eigenvalues --- 0.69775 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.63747 0.55448 0.21207 0.20608 -0.17478 D12 D9 A28 A22 D13 1 -0.15593 -0.14930 -0.14753 -0.08758 -0.08338 RFO step: Lambda0=1.772772794D-04 Lambda=-3.98042267D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03892890 RMS(Int)= 0.00156087 Iteration 2 RMS(Cart)= 0.00143933 RMS(Int)= 0.00056754 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00056754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72216 0.01084 0.00000 0.06054 0.06040 2.78256 R2 2.76930 -0.00379 0.00000 -0.03525 -0.03524 2.73407 R3 2.60348 0.00131 0.00000 -0.00600 -0.00567 2.59781 R4 2.76859 -0.00419 0.00000 -0.03643 -0.03644 2.73215 R5 2.60012 0.00347 0.00000 0.00232 0.00185 2.60198 R6 2.53249 0.01768 0.00000 0.05220 0.05218 2.58467 R7 2.05923 0.00031 0.00000 -0.00038 -0.00038 2.05885 R8 2.75170 -0.00327 0.00000 -0.03392 -0.03393 2.71777 R9 2.05969 0.00029 0.00000 -0.00125 -0.00125 2.05844 R10 2.53324 0.01701 0.00000 0.05033 0.05034 2.58358 R11 2.05970 0.00029 0.00000 -0.00111 -0.00111 2.05860 R12 2.05961 0.00026 0.00000 -0.00072 -0.00072 2.05888 R13 2.05164 0.00049 0.00000 0.00565 0.00565 2.05728 R14 4.46158 -0.00078 0.00000 -0.06204 -0.06208 4.39949 R15 2.04634 -0.00001 0.00000 0.00170 0.00170 2.04804 R16 2.05635 -0.00026 0.00000 -0.00112 -0.00112 2.05522 R17 4.40006 0.00026 0.00000 0.12943 0.12964 4.52970 R18 2.04844 0.00010 0.00000 -0.00323 -0.00323 2.04521 R19 2.70197 -0.00149 0.00000 -0.00805 -0.00805 2.69391 R20 2.69268 0.00048 0.00000 -0.00026 -0.00026 2.69242 A1 2.06010 0.00099 0.00000 -0.00125 -0.00143 2.05868 A2 2.08727 -0.00085 0.00000 -0.00739 -0.00705 2.08023 A3 2.12088 -0.00023 0.00000 0.00692 0.00673 2.12761 A4 2.06524 0.00048 0.00000 -0.00549 -0.00547 2.05977 A5 2.07926 -0.00035 0.00000 -0.00581 -0.00652 2.07274 A6 2.12686 -0.00027 0.00000 0.00464 0.00442 2.13128 A7 2.11279 0.00018 0.00000 0.00597 0.00597 2.11876 A8 2.04226 -0.00055 0.00000 0.00799 0.00799 2.05025 A9 2.12798 0.00037 0.00000 -0.01399 -0.01399 2.11399 A10 2.10614 -0.00081 0.00000 -0.00164 -0.00165 2.10449 A11 2.12725 0.00084 0.00000 -0.01023 -0.01022 2.11702 A12 2.04978 -0.00003 0.00000 0.01186 0.01186 2.06164 A13 2.10691 -0.00092 0.00000 -0.00215 -0.00213 2.10478 A14 2.04947 0.00004 0.00000 0.01199 0.01198 2.06145 A15 2.12678 0.00088 0.00000 -0.00984 -0.00985 2.11692 A16 2.11449 0.00007 0.00000 0.00452 0.00456 2.11905 A17 2.04162 -0.00046 0.00000 0.00919 0.00918 2.05079 A18 2.12698 0.00040 0.00000 -0.01374 -0.01377 2.11322 A19 2.15026 0.00087 0.00000 -0.00384 -0.00360 2.14666 A20 1.57657 0.00093 0.00000 0.03714 0.03721 1.61377 A21 2.12361 -0.00095 0.00000 0.00314 0.00146 2.12507 A22 1.46475 -0.00094 0.00000 -0.02336 -0.02318 1.44156 A23 1.96405 -0.00027 0.00000 -0.01444 -0.01428 1.94977 A24 1.95965 0.00132 0.00000 0.02857 0.02787 1.98752 A25 2.15924 -0.00012 0.00000 -0.01533 -0.01558 2.14367 A26 1.58677 0.00012 0.00000 0.00459 0.00488 1.59166 A27 2.11821 -0.00001 0.00000 0.01634 0.01651 2.13473 A28 1.47466 -0.00074 0.00000 -0.02036 -0.02018 1.45449 A29 1.95097 -0.00005 0.00000 0.00154 0.00153 1.95250 A30 1.96983 0.00107 0.00000 0.00237 0.00166 1.97149 A31 1.27477 0.00303 0.00000 -0.00285 -0.00373 1.27104 A32 1.85606 0.00016 0.00000 0.04069 0.04023 1.89629 A33 2.01683 -0.00215 0.00000 -0.05931 -0.06199 1.95484 A34 1.84351 -0.00003 0.00000 0.07729 0.07668 1.92020 A35 2.04092 -0.00219 0.00000 -0.09483 -0.09620 1.94473 A36 2.20915 0.00167 0.00000 0.02880 0.03072 2.23987 D1 0.00508 -0.00020 0.00000 -0.01706 -0.01694 -0.01186 D2 -2.97498 0.00078 0.00000 0.02760 0.02731 -2.94767 D3 2.96473 -0.00074 0.00000 -0.02667 -0.02636 2.93837 D4 -0.01533 0.00023 0.00000 0.01799 0.01789 0.00256 D5 -0.03123 -0.00007 0.00000 0.01038 0.01031 -0.02092 D6 3.12437 -0.00006 0.00000 0.01267 0.01266 3.13703 D7 -2.98719 0.00055 0.00000 0.02178 0.02154 -2.96565 D8 0.16841 0.00056 0.00000 0.02407 0.02389 0.19230 D9 0.65401 0.00112 0.00000 -0.02652 -0.02665 0.62736 D10 -0.79375 0.00170 0.00000 -0.02329 -0.02347 -0.81723 D11 -2.83025 -0.00025 0.00000 -0.08480 -0.08495 -2.91520 D12 -2.67605 0.00068 0.00000 -0.03742 -0.03740 -2.71345 D13 2.15938 0.00127 0.00000 -0.03419 -0.03423 2.12515 D14 0.12288 -0.00069 0.00000 -0.09570 -0.09570 0.02718 D15 0.02458 0.00035 0.00000 0.01464 0.01449 0.03907 D16 -3.13595 0.00038 0.00000 0.01255 0.01243 -3.12352 D17 3.00001 -0.00066 0.00000 -0.03235 -0.03244 2.96757 D18 -0.16053 -0.00062 0.00000 -0.03444 -0.03450 -0.19502 D19 -0.63827 -0.00151 0.00000 -0.02444 -0.02429 -0.66256 D20 0.82759 -0.00231 0.00000 -0.04503 -0.04434 0.78325 D21 2.88181 -0.00092 0.00000 -0.03343 -0.03301 2.84880 D22 2.67079 -0.00057 0.00000 0.02287 0.02287 2.69365 D23 -2.14654 -0.00137 0.00000 0.00228 0.00281 -2.14373 D24 -0.09232 0.00002 0.00000 0.01389 0.01414 -0.07818 D25 -0.02903 -0.00019 0.00000 -0.00462 -0.00465 -0.03368 D26 3.11812 -0.00006 0.00000 -0.00249 -0.00252 3.11560 D27 3.13245 -0.00022 0.00000 -0.00268 -0.00277 3.12968 D28 -0.00359 -0.00009 0.00000 -0.00056 -0.00064 -0.00423 D29 0.00241 -0.00007 0.00000 -0.00276 -0.00278 -0.00037 D30 -3.13211 0.00006 0.00000 -0.00153 -0.00157 -3.13369 D31 3.13868 -0.00019 0.00000 -0.00486 -0.00491 3.13378 D32 0.00416 -0.00006 0.00000 -0.00363 -0.00370 0.00046 D33 0.02820 0.00018 0.00000 -0.00027 -0.00035 0.02785 D34 -3.12809 0.00016 0.00000 -0.00248 -0.00259 -3.13068 D35 -3.12078 0.00005 0.00000 -0.00146 -0.00150 -3.12229 D36 0.00611 0.00003 0.00000 -0.00367 -0.00374 0.00237 D37 0.89990 -0.00019 0.00000 -0.00563 -0.00517 0.89472 D38 2.67615 0.00045 0.00000 0.06634 0.06677 2.74292 D39 -1.05975 0.00078 0.00000 0.09344 0.09210 -0.96765 D40 -1.25334 -0.00101 0.00000 0.00136 0.00200 -1.25134 D41 0.52291 -0.00037 0.00000 0.07333 0.07395 0.59686 D42 3.07020 -0.00004 0.00000 0.10043 0.09927 -3.11371 D43 3.07698 -0.00041 0.00000 0.02487 0.02599 3.10297 D44 -1.42995 0.00024 0.00000 0.09684 0.09794 -1.33201 D45 1.11734 0.00057 0.00000 0.12394 0.12326 1.24060 D46 -0.90861 0.00095 0.00000 0.01382 0.01386 -0.89476 D47 -2.70142 0.00011 0.00000 -0.00973 -0.01022 -2.71164 D48 1.02074 0.00011 0.00000 -0.04158 -0.04001 0.98073 D49 1.25196 0.00085 0.00000 -0.00116 -0.00142 1.25054 D50 -0.54085 0.00002 0.00000 -0.02471 -0.02550 -0.56635 D51 -3.10188 0.00001 0.00000 -0.05656 -0.05529 3.12602 D52 -3.08795 0.00056 0.00000 -0.00778 -0.00799 -3.09594 D53 1.40243 -0.00028 0.00000 -0.03134 -0.03207 1.37036 D54 -1.15860 -0.00028 0.00000 -0.06318 -0.06186 -1.22046 Item Value Threshold Converged? Maximum Force 0.017678 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.182997 0.001800 NO RMS Displacement 0.038960 0.001200 NO Predicted change in Energy=-2.206047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795855 -0.713775 -0.469092 2 6 0 0.820702 0.758169 -0.438595 3 6 0 1.991896 1.406440 0.107627 4 6 0 3.068643 0.683795 0.542521 5 6 0 3.048065 -0.753768 0.505723 6 6 0 1.951877 -1.422191 0.035890 7 6 0 -0.384570 -1.358622 -0.752947 8 6 0 -0.344665 1.445823 -0.693396 9 1 0 1.993628 2.495401 0.141765 10 1 0 3.959779 1.174759 0.931575 11 1 0 3.924494 -1.289148 0.868977 12 1 0 1.923858 -2.511121 0.013869 13 1 0 -1.113160 -0.975204 -1.465228 14 1 0 -1.066926 1.125314 -1.440683 15 16 0 -1.585267 -0.027998 0.732943 16 8 0 -2.957801 -0.038979 0.347923 17 8 0 -1.035695 -0.065391 2.046920 18 1 0 -0.507597 -2.422518 -0.586953 19 1 0 -0.469448 2.488991 -0.433477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472469 0.000000 3 C 2.501686 1.445790 0.000000 4 C 2.853442 2.453846 1.367748 0.000000 5 C 2.454448 2.852864 2.437308 1.438181 0.000000 6 C 1.446805 2.501731 2.829824 2.437010 1.367173 7 C 1.374702 2.456075 3.746164 4.215968 3.705817 8 C 2.452541 1.376906 2.470365 3.709292 4.217428 9 H 3.479456 2.174982 1.089497 2.144336 3.435316 10 H 3.941934 3.450321 2.145957 1.089280 2.175267 11 H 3.451067 3.941418 3.403055 2.175214 1.089364 12 H 2.176257 3.479933 3.919274 3.434748 2.143374 13 H 2.169095 2.792558 4.217520 4.926542 4.609716 14 H 2.792165 2.168436 3.439867 4.607707 4.924692 15 S 2.754074 2.789131 3.904450 4.711878 4.695332 16 O 3.900359 3.940957 5.162023 6.072751 6.050310 17 O 3.178882 3.209711 3.885029 4.435097 4.418851 18 H 2.152367 3.450096 4.625022 4.869742 4.076935 19 H 3.443831 2.158763 2.742795 4.090158 4.875498 6 7 8 9 10 6 C 0.000000 7 C 2.466838 0.000000 8 C 3.745859 2.805361 0.000000 9 H 3.919244 4.616257 2.695686 0.000000 10 H 3.402656 5.303678 4.608931 2.496727 0.000000 11 H 2.145450 4.604726 5.305355 4.310439 2.464954 12 H 1.089513 2.691673 4.615607 5.008641 4.309625 13 H 3.442035 1.088668 2.654746 4.927439 6.008471 14 H 4.217015 2.666182 1.087577 3.707866 5.558580 15 S 3.865365 2.328112 2.397016 4.418770 5.677466 16 O 5.110340 3.094332 3.180796 5.566169 7.047462 17 O 3.848472 3.152089 3.204781 4.400462 5.266567 18 H 2.727196 1.083774 3.873234 5.565347 5.933277 19 H 4.623901 3.861786 1.082280 2.529365 4.817533 11 12 13 14 15 11 H 0.000000 12 H 2.495390 0.000000 13 H 5.561028 3.710829 0.000000 14 H 6.006532 4.927897 2.101169 0.000000 15 S 5.653890 4.358547 2.439680 2.514648 0.000000 16 O 7.014300 5.482124 2.750770 2.851333 1.425556 17 O 5.242958 4.344404 3.628904 3.685393 1.424768 18 H 4.800801 2.506155 1.797997 3.691723 2.938916 19 H 5.939482 5.561399 3.671447 1.797515 2.990121 16 17 18 19 16 O 0.000000 17 O 2.565498 0.000000 18 H 3.543833 3.573825 0.000000 19 H 3.632234 3.605257 4.914055 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 0.642542 -0.706086 -0.679941 2 6 0 0.674556 0.765627 -0.645259 3 6 0 1.812647 1.405707 -0.024490 4 6 0 2.855038 0.675654 0.476686 5 6 0 2.827900 -0.761696 0.436049 6 6 0 1.759677 -1.422510 -0.103753 7 6 0 -0.521427 -1.343055 -1.039456 8 6 0 -0.467946 1.460995 -0.972406 9 1 0 1.818978 2.494586 0.011662 10 1 0 3.722662 1.160423 0.922511 11 1 0 3.676104 -1.303120 0.853331 12 1 0 1.726343 -2.511209 -0.129484 13 1 0 -1.200841 -0.954031 -1.795931 14 1 0 -1.143195 1.146115 -1.764689 15 16 0 -1.805899 -0.006965 0.369481 16 8 0 -3.151207 -0.008724 -0.102061 17 8 0 -1.341254 -0.049689 1.715677 18 1 0 -0.661378 -2.406385 -0.883549 19 1 0 -0.602516 2.504563 -0.719058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0098637 0.7052609 0.6590452 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0451994060 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.021760 -0.003581 0.005590 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496462761117E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484361 0.010061293 -0.000069825 2 6 -0.007491742 -0.008955230 0.001521740 3 6 0.013164477 -0.003694493 0.004301558 4 6 -0.009056716 0.009705583 -0.003513550 5 6 -0.008777638 -0.008853187 -0.003796595 6 6 0.012308681 0.003189617 0.004178551 7 6 -0.002579377 -0.000018706 -0.002872217 8 6 -0.000257905 -0.002496098 -0.001366744 9 1 0.000255895 0.000005361 0.000141215 10 1 -0.000251009 0.000225635 -0.000016447 11 1 -0.000217769 -0.000201628 -0.000095083 12 1 0.000198080 -0.000008233 0.000110031 13 1 0.000385504 -0.001845514 -0.001336100 14 1 -0.000513819 0.000681735 0.001288480 15 16 0.002638804 0.001885772 -0.000324657 16 8 0.000503070 0.000138710 -0.000480248 17 8 -0.000845856 -0.000094763 0.000384394 18 1 -0.000052282 0.000492466 0.001469163 19 1 0.001073966 -0.000218321 0.000476335 ------------------------------------------------------------------- Cartesian Forces: Max 0.013164477 RMS 0.004251078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011653474 RMS 0.001903584 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06669 0.00094 0.00482 0.00929 0.01115 Eigenvalues --- 0.01169 0.01252 0.01615 0.01726 0.02204 Eigenvalues --- 0.02276 0.02644 0.02736 0.02854 0.02963 Eigenvalues --- 0.03359 0.03492 0.03548 0.04194 0.04567 Eigenvalues --- 0.04883 0.05122 0.05201 0.06260 0.09831 Eigenvalues --- 0.10299 0.10626 0.10905 0.11402 0.11517 Eigenvalues --- 0.14943 0.15328 0.15990 0.25711 0.25765 Eigenvalues --- 0.26162 0.26283 0.27002 0.27023 0.27669 Eigenvalues --- 0.28122 0.30424 0.37286 0.39935 0.47032 Eigenvalues --- 0.50037 0.51316 0.51898 0.53448 0.54291 Eigenvalues --- 0.70596 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63472 -0.55705 -0.21389 -0.20825 0.17456 D12 A28 D9 D13 D50 1 0.15376 0.14816 0.14712 0.08469 -0.08421 RFO step: Lambda0=2.318179645D-06 Lambda=-1.79387110D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04021473 RMS(Int)= 0.00114718 Iteration 2 RMS(Cart)= 0.00115287 RMS(Int)= 0.00020503 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00020502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78256 -0.00682 0.00000 -0.02298 -0.02306 2.75950 R2 2.73407 0.00393 0.00000 0.01577 0.01576 2.74982 R3 2.59781 0.00251 0.00000 0.00418 0.00413 2.60194 R4 2.73215 0.00459 0.00000 0.01793 0.01794 2.75009 R5 2.60198 -0.00165 0.00000 -0.00070 -0.00072 2.60126 R6 2.58467 -0.01165 0.00000 -0.02013 -0.02011 2.56456 R7 2.05885 0.00001 0.00000 0.00053 0.00053 2.05938 R8 2.71777 0.00401 0.00000 0.01408 0.01409 2.73185 R9 2.05844 -0.00011 0.00000 0.00039 0.00039 2.05884 R10 2.58358 -0.01094 0.00000 -0.01893 -0.01894 2.56464 R11 2.05860 -0.00011 0.00000 0.00030 0.00030 2.05890 R12 2.05888 0.00000 0.00000 0.00054 0.00054 2.05942 R13 2.05728 -0.00003 0.00000 -0.00413 -0.00413 2.05315 R14 4.39949 0.00031 0.00000 0.05676 0.05691 4.45640 R15 2.04804 -0.00025 0.00000 -0.00012 -0.00012 2.04791 R16 2.05522 -0.00075 0.00000 -0.00145 -0.00145 2.05377 R17 4.52970 -0.00289 0.00000 -0.04783 -0.04790 4.48180 R18 2.04521 -0.00022 0.00000 0.00227 0.00227 2.04748 R19 2.69391 -0.00036 0.00000 0.00291 0.00291 2.69682 R20 2.69242 0.00003 0.00000 -0.00038 -0.00038 2.69204 A1 2.05868 -0.00039 0.00000 0.00035 0.00043 2.05911 A2 2.08023 -0.00023 0.00000 0.00949 0.00936 2.08959 A3 2.12761 0.00068 0.00000 -0.00998 -0.00992 2.11769 A4 2.05977 -0.00060 0.00000 -0.00014 -0.00022 2.05955 A5 2.07274 0.00158 0.00000 0.01759 0.01742 2.09016 A6 2.13128 -0.00085 0.00000 -0.01286 -0.01287 2.11841 A7 2.11876 0.00006 0.00000 0.00016 0.00017 2.11892 A8 2.05025 0.00027 0.00000 -0.00484 -0.00485 2.04540 A9 2.11399 -0.00033 0.00000 0.00468 0.00468 2.11867 A10 2.10449 0.00051 0.00000 -0.00020 -0.00019 2.10430 A11 2.11702 -0.00058 0.00000 0.00508 0.00508 2.12210 A12 2.06164 0.00006 0.00000 -0.00488 -0.00488 2.05676 A13 2.10478 0.00050 0.00000 -0.00024 -0.00026 2.10451 A14 2.06145 0.00005 0.00000 -0.00477 -0.00476 2.05670 A15 2.11692 -0.00055 0.00000 0.00502 0.00503 2.12196 A16 2.11905 -0.00007 0.00000 0.00011 0.00006 2.11912 A17 2.05079 0.00027 0.00000 -0.00545 -0.00543 2.04537 A18 2.11322 -0.00020 0.00000 0.00531 0.00533 2.11855 A19 2.14666 0.00015 0.00000 0.01449 0.01446 2.16112 A20 1.61377 -0.00142 0.00000 -0.00678 -0.00699 1.60678 A21 2.12507 0.00043 0.00000 -0.00968 -0.01000 2.11507 A22 1.44156 0.00184 0.00000 0.01174 0.01200 1.45356 A23 1.94977 -0.00054 0.00000 0.00378 0.00381 1.95359 A24 1.98752 -0.00031 0.00000 -0.02213 -0.02249 1.96503 A25 2.14367 0.00065 0.00000 0.01368 0.01365 2.15731 A26 1.59166 -0.00046 0.00000 0.00637 0.00658 1.59824 A27 2.13473 -0.00048 0.00000 -0.01353 -0.01357 2.12116 A28 1.45449 0.00017 0.00000 -0.01524 -0.01533 1.43916 A29 1.95250 0.00000 0.00000 0.00103 0.00110 1.95359 A30 1.97149 0.00006 0.00000 0.00881 0.00885 1.98034 A31 1.27104 -0.00049 0.00000 0.01021 0.00976 1.28080 A32 1.89629 -0.00002 0.00000 -0.02595 -0.02602 1.87027 A33 1.95484 0.00034 0.00000 0.03022 0.02916 1.98400 A34 1.92020 -0.00010 0.00000 -0.05519 -0.05525 1.86495 A35 1.94473 0.00039 0.00000 0.06052 0.06004 2.00476 A36 2.23987 -0.00022 0.00000 -0.01057 -0.00991 2.22996 D1 -0.01186 0.00041 0.00000 0.01081 0.01073 -0.00113 D2 -2.94767 -0.00016 0.00000 -0.01164 -0.01203 -2.95970 D3 2.93837 0.00082 0.00000 0.00892 0.00887 2.94724 D4 0.00256 0.00025 0.00000 -0.01353 -0.01389 -0.01134 D5 -0.02092 -0.00004 0.00000 -0.00940 -0.00939 -0.03031 D6 3.13703 0.00000 0.00000 -0.00762 -0.00763 3.12940 D7 -2.96565 -0.00035 0.00000 -0.00976 -0.00976 -2.97541 D8 0.19230 -0.00031 0.00000 -0.00798 -0.00799 0.18431 D9 0.62736 0.00082 0.00000 0.04457 0.04446 0.67183 D10 -0.81723 -0.00046 0.00000 0.03553 0.03528 -0.78194 D11 -2.91520 0.00081 0.00000 0.07210 0.07197 -2.84323 D12 -2.71345 0.00112 0.00000 0.04390 0.04381 -2.66964 D13 2.12515 -0.00016 0.00000 0.03486 0.03463 2.15978 D14 0.02718 0.00111 0.00000 0.07143 0.07132 0.09850 D15 0.03907 -0.00053 0.00000 -0.00713 -0.00708 0.03198 D16 -3.12352 -0.00035 0.00000 -0.00693 -0.00689 -3.13041 D17 2.96757 0.00036 0.00000 0.01998 0.01988 2.98744 D18 -0.19502 0.00054 0.00000 0.02017 0.02007 -0.17496 D19 -0.66256 0.00102 0.00000 0.02180 0.02180 -0.64076 D20 0.78325 0.00088 0.00000 0.00694 0.00691 0.79016 D21 2.84880 0.00045 0.00000 0.01757 0.01759 2.86639 D22 2.69365 0.00037 0.00000 -0.00339 -0.00348 2.69017 D23 -2.14373 0.00024 0.00000 -0.01824 -0.01836 -2.16209 D24 -0.07818 -0.00019 0.00000 -0.00762 -0.00768 -0.08586 D25 -0.03368 0.00029 0.00000 0.00158 0.00154 -0.03213 D26 3.11560 0.00023 0.00000 0.00009 0.00006 3.11566 D27 3.12968 0.00010 0.00000 0.00149 0.00146 3.13114 D28 -0.00423 0.00003 0.00000 0.00000 -0.00002 -0.00425 D29 -0.00037 0.00008 0.00000 0.00025 0.00022 -0.00015 D30 -3.13369 -0.00007 0.00000 -0.00123 -0.00123 -3.13492 D31 3.13378 0.00014 0.00000 0.00174 0.00170 3.13547 D32 0.00046 -0.00001 0.00000 0.00026 0.00024 0.00069 D33 0.02785 -0.00018 0.00000 0.00391 0.00391 0.03176 D34 -3.13068 -0.00021 0.00000 0.00197 0.00196 -3.12872 D35 -3.12229 -0.00002 0.00000 0.00539 0.00537 -3.11691 D36 0.00237 -0.00005 0.00000 0.00344 0.00343 0.00580 D37 0.89472 -0.00002 0.00000 -0.02358 -0.02353 0.87119 D38 2.74292 -0.00025 0.00000 -0.07460 -0.07449 2.66843 D39 -0.96765 -0.00021 0.00000 -0.08726 -0.08769 -1.05534 D40 -1.25134 -0.00029 0.00000 -0.03867 -0.03855 -1.28989 D41 0.59686 -0.00052 0.00000 -0.08969 -0.08951 0.50735 D42 -3.11371 -0.00049 0.00000 -0.10235 -0.10271 3.06676 D43 3.10297 -0.00047 0.00000 -0.04718 -0.04697 3.05601 D44 -1.33201 -0.00070 0.00000 -0.09821 -0.09792 -1.42994 D45 1.24060 -0.00066 0.00000 -0.11086 -0.11113 1.12947 D46 -0.89476 -0.00025 0.00000 0.02036 0.02020 -0.87455 D47 -2.71164 -0.00011 0.00000 0.03302 0.03289 -2.67876 D48 0.98073 -0.00011 0.00000 0.04446 0.04501 1.02574 D49 1.25054 0.00045 0.00000 0.03413 0.03391 1.28445 D50 -0.56635 0.00059 0.00000 0.04679 0.04660 -0.51975 D51 3.12602 0.00059 0.00000 0.05822 0.05872 -3.09844 D52 -3.09594 0.00051 0.00000 0.02935 0.02907 -3.06687 D53 1.37036 0.00066 0.00000 0.04201 0.04175 1.41211 D54 -1.22046 0.00066 0.00000 0.05344 0.05387 -1.16658 Item Value Threshold Converged? Maximum Force 0.011653 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.225981 0.001800 NO RMS Displacement 0.040254 0.001200 NO Predicted change in Energy=-9.960789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799010 -0.714765 -0.464994 2 6 0 0.811400 0.744731 -0.419201 3 6 0 1.994782 1.401566 0.115617 4 6 0 3.074146 0.689027 0.526703 5 6 0 3.062243 -0.755825 0.480624 6 6 0 1.971547 -1.423138 0.025730 7 6 0 -0.374371 -1.379133 -0.743592 8 6 0 -0.346714 1.445933 -0.668021 9 1 0 1.985581 2.490642 0.153562 10 1 0 3.970730 1.178702 0.905308 11 1 0 3.950254 -1.283288 0.827435 12 1 0 1.943887 -2.512192 -0.003564 13 1 0 -1.105553 -1.036316 -1.470429 14 1 0 -1.086332 1.143756 -1.404774 15 16 0 -1.601774 -0.004040 0.727405 16 8 0 -2.946982 0.025949 0.251885 17 8 0 -1.155279 -0.069911 2.078588 18 1 0 -0.488770 -2.433493 -0.520740 19 1 0 -0.444134 2.491769 -0.402182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460267 0.000000 3 C 2.499167 1.455285 0.000000 4 C 2.851375 2.453133 1.357104 0.000000 5 C 2.453182 2.850903 2.434551 1.445635 0.000000 6 C 1.455144 2.498712 2.826229 2.434736 1.357149 7 C 1.376889 2.453992 3.752787 4.217014 3.701018 8 C 2.454082 1.376526 2.469546 3.701696 4.217595 9 H 3.473500 2.180589 1.089776 2.137762 3.435945 10 H 3.939892 3.453118 2.139545 1.089489 2.179013 11 H 3.453104 3.939463 3.396910 2.178997 1.089523 12 H 2.180460 3.473158 3.915903 3.436054 2.137752 13 H 2.177535 2.819914 4.250987 4.943201 4.610402 14 H 2.809235 2.175307 3.445478 4.609443 4.936984 15 S 2.773213 2.774666 3.909633 4.731264 4.730659 16 O 3.885233 3.884899 5.131464 6.063760 6.064180 17 O 3.271833 3.281832 3.992666 4.568629 4.561957 18 H 2.148374 3.435383 4.613096 4.851972 4.053023 19 H 3.439653 2.151464 2.721208 4.060912 4.860133 6 7 8 9 10 6 C 0.000000 7 C 2.469235 0.000000 8 C 3.753291 2.826212 0.000000 9 H 3.915892 4.620543 2.684402 0.000000 10 H 3.397052 5.304837 4.602944 2.495421 0.000000 11 H 2.139526 4.602140 5.305560 4.307737 2.463307 12 H 1.089799 2.684360 4.621159 5.005475 4.307765 13 H 3.443351 1.086482 2.716847 4.963053 6.026532 14 H 4.240980 2.703520 1.086808 3.698536 5.559818 15 S 3.908300 2.358226 2.371669 4.407024 5.699415 16 O 5.132536 3.095732 3.102254 5.514940 7.043475 17 O 3.977749 3.207581 3.239664 4.486331 5.404774 18 H 2.715254 1.083709 3.884819 5.551955 5.913434 19 H 4.620078 3.886555 1.083482 2.492463 4.787975 11 12 13 14 15 11 H 0.000000 12 H 2.495249 0.000000 13 H 5.558989 3.691747 0.000000 14 H 6.020008 4.950917 2.181145 0.000000 15 S 5.698377 4.404186 2.478367 2.475743 0.000000 16 O 7.043950 5.516160 2.735989 2.730573 1.427096 17 O 5.394824 4.461493 3.678578 3.689384 1.424568 18 H 4.779694 2.488270 1.798453 3.733003 2.949387 19 H 5.922302 5.558882 3.745132 1.798541 2.974081 16 17 18 19 16 O 0.000000 17 O 2.560515 0.000000 18 H 3.562108 3.575928 0.000000 19 H 3.573838 3.636228 4.926891 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 0.662903 -0.720001 -0.654456 2 6 0 0.665365 0.740129 -0.634624 3 6 0 1.808187 1.413434 -0.035895 4 6 0 2.861776 0.714775 0.457620 5 6 0 2.859748 -0.730715 0.437266 6 6 0 1.804246 -1.412515 -0.075488 7 6 0 -0.486630 -1.396186 -0.996762 8 6 0 -0.477343 1.429895 -0.971171 9 1 0 1.791372 2.502942 -0.018533 10 1 0 3.729403 1.216453 0.884853 11 1 0 3.725714 -1.246615 0.850800 12 1 0 1.783716 -2.502064 -0.086622 13 1 0 -1.170420 -1.070783 -1.775855 14 1 0 -1.165851 1.110192 -1.748923 15 16 0 -1.813938 -0.002240 0.365735 16 8 0 -3.125362 0.011262 -0.196926 17 8 0 -1.456292 -0.041244 1.744126 18 1 0 -0.610337 -2.447042 -0.762617 19 1 0 -0.596861 2.479732 -0.731397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0071737 0.6977030 0.6516037 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4816472511 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.009535 0.004729 -0.003385 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406412253858E-02 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001673310 0.000994630 0.001191516 2 6 -0.001823478 -0.000373323 -0.000076927 3 6 0.002099404 -0.000577588 0.000212389 4 6 -0.001406632 0.001715421 -0.000481473 5 6 -0.001399533 -0.001658879 -0.000543561 6 6 0.002000528 0.000519359 0.000483825 7 6 -0.000120497 0.001508375 0.000378466 8 6 0.000158521 -0.002264219 0.000218640 9 1 0.000057380 0.000029392 0.000046022 10 1 -0.000069917 0.000084294 0.000050090 11 1 -0.000055008 -0.000082229 -0.000003110 12 1 0.000100349 -0.000035093 -0.000028242 13 1 0.000057029 -0.000189086 0.000102937 14 1 0.000111948 0.000645018 -0.000016160 15 16 0.000264682 -0.000203414 -0.000880021 16 8 0.000648924 0.000029942 -0.000249247 17 8 0.000685126 0.000225716 -0.000439490 18 1 0.000164465 -0.000115472 -0.000244220 19 1 0.000200019 -0.000252844 0.000278566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264219 RMS 0.000823443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786862 RMS 0.000421928 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06263 0.00396 0.00556 0.00808 0.01054 Eigenvalues --- 0.01152 0.01248 0.01624 0.01718 0.02165 Eigenvalues --- 0.02253 0.02647 0.02736 0.02871 0.02958 Eigenvalues --- 0.03366 0.03477 0.03536 0.04196 0.04540 Eigenvalues --- 0.04822 0.05122 0.05166 0.06183 0.09955 Eigenvalues --- 0.10412 0.10599 0.10906 0.11419 0.11530 Eigenvalues --- 0.14962 0.15330 0.16045 0.25712 0.25766 Eigenvalues --- 0.26167 0.26303 0.27010 0.27044 0.27684 Eigenvalues --- 0.28122 0.31267 0.37402 0.40308 0.47146 Eigenvalues --- 0.50037 0.51328 0.51937 0.53494 0.54294 Eigenvalues --- 0.70972 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.62501 0.55153 0.21493 0.20897 -0.18000 D9 D12 A28 D10 D13 1 -0.16964 -0.16829 -0.13745 -0.09340 -0.09205 RFO step: Lambda0=2.627136417D-05 Lambda=-1.45322491D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01416151 RMS(Int)= 0.00009210 Iteration 2 RMS(Cart)= 0.00010748 RMS(Int)= 0.00002522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75950 -0.00103 0.00000 -0.00445 -0.00445 2.75505 R2 2.74982 0.00067 0.00000 0.00532 0.00532 2.75514 R3 2.60194 -0.00083 0.00000 -0.00387 -0.00387 2.59807 R4 2.75009 0.00064 0.00000 0.00633 0.00632 2.75642 R5 2.60126 -0.00153 0.00000 -0.00455 -0.00454 2.59672 R6 2.56456 -0.00179 0.00000 -0.00620 -0.00619 2.55836 R7 2.05938 0.00003 0.00000 0.00032 0.00032 2.05970 R8 2.73185 0.00089 0.00000 0.00556 0.00557 2.73742 R9 2.05884 0.00000 0.00000 0.00005 0.00005 2.05889 R10 2.56464 -0.00176 0.00000 -0.00634 -0.00634 2.55830 R11 2.05890 -0.00001 0.00000 0.00003 0.00003 2.05893 R12 2.05942 0.00003 0.00000 0.00030 0.00030 2.05972 R13 2.05315 -0.00017 0.00000 -0.00012 -0.00012 2.05303 R14 4.45640 -0.00139 0.00000 -0.01201 -0.01202 4.44438 R15 2.04791 0.00004 0.00000 0.00118 0.00118 2.04909 R16 2.05377 -0.00024 0.00000 -0.00263 -0.00263 2.05114 R17 4.48180 -0.00142 0.00000 0.02411 0.02412 4.50592 R18 2.04748 -0.00019 0.00000 0.00101 0.00101 2.04849 R19 2.69682 -0.00053 0.00000 -0.00189 -0.00189 2.69493 R20 2.69204 -0.00021 0.00000 -0.00105 -0.00105 2.69099 A1 2.05911 -0.00006 0.00000 0.00099 0.00099 2.06010 A2 2.08959 0.00017 0.00000 0.00033 0.00022 2.08981 A3 2.11769 -0.00006 0.00000 0.00061 0.00066 2.11834 A4 2.05955 -0.00006 0.00000 -0.00177 -0.00177 2.05778 A5 2.09016 0.00014 0.00000 0.00288 0.00278 2.09294 A6 2.11841 -0.00006 0.00000 -0.00327 -0.00325 2.11516 A7 2.11892 0.00002 0.00000 0.00096 0.00095 2.11987 A8 2.04540 0.00006 0.00000 -0.00152 -0.00152 2.04388 A9 2.11867 -0.00008 0.00000 0.00061 0.00061 2.11928 A10 2.10430 0.00006 0.00000 0.00018 0.00018 2.10448 A11 2.12210 -0.00013 0.00000 0.00063 0.00063 2.12274 A12 2.05676 0.00007 0.00000 -0.00082 -0.00082 2.05595 A13 2.10451 0.00004 0.00000 -0.00022 -0.00022 2.10430 A14 2.05670 0.00008 0.00000 -0.00057 -0.00057 2.05613 A15 2.12196 -0.00012 0.00000 0.00080 0.00080 2.12276 A16 2.11912 0.00001 0.00000 0.00011 0.00009 2.11921 A17 2.04537 0.00008 0.00000 -0.00087 -0.00087 2.04450 A18 2.11855 -0.00009 0.00000 0.00073 0.00073 2.11928 A19 2.16112 0.00014 0.00000 0.00415 0.00411 2.16523 A20 1.60678 -0.00048 0.00000 -0.00232 -0.00236 1.60443 A21 2.11507 -0.00005 0.00000 -0.00026 -0.00022 2.11485 A22 1.45356 0.00029 0.00000 0.00526 0.00527 1.45883 A23 1.95359 -0.00010 0.00000 -0.00694 -0.00697 1.94662 A24 1.96503 0.00031 0.00000 0.00724 0.00724 1.97227 A25 2.15731 0.00037 0.00000 0.01356 0.01351 2.17082 A26 1.59824 -0.00026 0.00000 -0.00134 -0.00137 1.59686 A27 2.12116 -0.00024 0.00000 -0.00878 -0.00877 2.11239 A28 1.43916 0.00038 0.00000 -0.00605 -0.00597 1.43319 A29 1.95359 -0.00013 0.00000 -0.00065 -0.00068 1.95291 A30 1.98034 0.00002 0.00000 -0.00062 -0.00065 1.97968 A31 1.28080 0.00004 0.00000 -0.00252 -0.00256 1.27824 A32 1.87027 -0.00009 0.00000 -0.00185 -0.00182 1.86846 A33 1.98400 -0.00026 0.00000 -0.00591 -0.00598 1.97802 A34 1.86495 -0.00011 0.00000 0.00571 0.00574 1.87069 A35 2.00476 -0.00042 0.00000 -0.01386 -0.01390 1.99086 A36 2.22996 0.00056 0.00000 0.01152 0.01154 2.24150 D1 -0.00113 -0.00005 0.00000 0.00315 0.00315 0.00202 D2 -2.95970 -0.00015 0.00000 0.01650 0.01651 -2.94319 D3 2.94724 0.00022 0.00000 0.01417 0.01419 2.96142 D4 -0.01134 0.00012 0.00000 0.02752 0.02755 0.01621 D5 -0.03031 0.00017 0.00000 0.00266 0.00265 -0.02765 D6 3.12940 0.00013 0.00000 0.00512 0.00512 3.13453 D7 -2.97541 -0.00013 0.00000 -0.00852 -0.00852 -2.98393 D8 0.18431 -0.00017 0.00000 -0.00605 -0.00605 0.17826 D9 0.67183 -0.00023 0.00000 -0.01893 -0.01894 0.65288 D10 -0.78194 -0.00026 0.00000 -0.02352 -0.02354 -0.80548 D11 -2.84323 -0.00028 0.00000 -0.03066 -0.03066 -2.87389 D12 -2.66964 0.00005 0.00000 -0.00749 -0.00750 -2.67713 D13 2.15978 0.00002 0.00000 -0.01209 -0.01209 2.14769 D14 0.09850 0.00000 0.00000 -0.01922 -0.01922 0.07928 D15 0.03198 -0.00010 0.00000 -0.00628 -0.00629 0.02570 D16 -3.13041 -0.00002 0.00000 -0.00383 -0.00384 -3.13425 D17 2.98744 0.00003 0.00000 -0.01918 -0.01916 2.96828 D18 -0.17496 0.00011 0.00000 -0.01672 -0.01671 -0.19166 D19 -0.64076 -0.00013 0.00000 -0.00992 -0.00988 -0.65064 D20 0.79016 0.00012 0.00000 -0.01898 -0.01897 0.77119 D21 2.86639 -0.00013 0.00000 -0.02396 -0.02394 2.84245 D22 2.69017 -0.00024 0.00000 0.00370 0.00374 2.69392 D23 -2.16209 0.00001 0.00000 -0.00536 -0.00535 -2.16745 D24 -0.08586 -0.00023 0.00000 -0.01034 -0.01033 -0.09618 D25 -0.03213 0.00013 0.00000 0.00360 0.00361 -0.02853 D26 3.11566 0.00010 0.00000 0.00417 0.00418 3.11984 D27 3.13114 0.00005 0.00000 0.00107 0.00107 3.13221 D28 -0.00425 0.00001 0.00000 0.00164 0.00165 -0.00260 D29 -0.00015 -0.00002 0.00000 0.00242 0.00242 0.00227 D30 -3.13492 -0.00007 0.00000 -0.00032 -0.00032 -3.13525 D31 3.13547 0.00002 0.00000 0.00187 0.00187 3.13734 D32 0.00069 -0.00003 0.00000 -0.00087 -0.00087 -0.00018 D33 0.03176 -0.00013 0.00000 -0.00555 -0.00556 0.02620 D34 -3.12872 -0.00010 0.00000 -0.00814 -0.00815 -3.13686 D35 -3.11691 -0.00008 0.00000 -0.00271 -0.00271 -3.11962 D36 0.00580 -0.00005 0.00000 -0.00530 -0.00530 0.00050 D37 0.87119 0.00007 0.00000 0.00544 0.00539 0.87658 D38 2.66843 -0.00001 0.00000 0.01137 0.01135 2.67978 D39 -1.05534 0.00048 0.00000 0.02070 0.02066 -1.03468 D40 -1.28989 -0.00012 0.00000 0.00118 0.00116 -1.28872 D41 0.50735 -0.00020 0.00000 0.00711 0.00712 0.51447 D42 3.06676 0.00028 0.00000 0.01644 0.01643 3.08319 D43 3.05601 -0.00014 0.00000 0.00635 0.00632 3.06233 D44 -1.42994 -0.00022 0.00000 0.01229 0.01228 -1.41766 D45 1.12947 0.00027 0.00000 0.02161 0.02159 1.15107 D46 -0.87455 -0.00021 0.00000 0.00434 0.00434 -0.87021 D47 -2.67876 -0.00015 0.00000 0.00826 0.00827 -2.67049 D48 1.02574 -0.00041 0.00000 -0.00105 -0.00102 1.02472 D49 1.28445 0.00018 0.00000 0.01856 0.01855 1.30301 D50 -0.51975 0.00024 0.00000 0.02248 0.02248 -0.49727 D51 -3.09844 -0.00002 0.00000 0.01317 0.01320 -3.08525 D52 -3.06687 0.00020 0.00000 0.01533 0.01534 -3.05154 D53 1.41211 0.00026 0.00000 0.01925 0.01926 1.43137 D54 -1.16658 -0.00001 0.00000 0.00994 0.00998 -1.15661 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.053745 0.001800 NO RMS Displacement 0.014162 0.001200 NO Predicted change in Energy=-6.039763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794623 -0.711676 -0.462081 2 6 0 0.811278 0.745779 -0.429662 3 6 0 2.000580 1.403197 0.100405 4 6 0 3.072041 0.691743 0.523074 5 6 0 3.053470 -0.756405 0.492917 6 6 0 1.965255 -1.421676 0.039085 7 6 0 -0.375141 -1.374070 -0.750302 8 6 0 -0.344452 1.449830 -0.668026 9 1 0 1.996309 2.492855 0.125122 10 1 0 3.969462 1.180607 0.900827 11 1 0 3.937858 -1.283592 0.849328 12 1 0 1.934491 -2.510916 0.014308 13 1 0 -1.105693 -1.030457 -1.477299 14 1 0 -1.098612 1.162348 -1.393787 15 16 0 -1.600688 -0.017861 0.729566 16 8 0 -2.947114 0.003061 0.260054 17 8 0 -1.132686 -0.082728 2.072911 18 1 0 -0.485772 -2.433003 -0.544884 19 1 0 -0.431541 2.492939 -0.386194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457911 0.000000 3 C 2.498682 1.458633 0.000000 4 C 2.850746 2.453911 1.353827 0.000000 5 C 2.452838 2.852216 2.434446 1.448582 0.000000 6 C 1.457960 2.499850 2.825760 2.434289 1.353795 7 C 1.374840 2.450338 3.752461 4.215702 3.698984 8 C 2.451941 1.374124 2.468164 3.696734 4.214396 9 H 3.472445 2.182741 1.089946 2.135315 3.436649 10 H 3.939271 3.454476 2.136989 1.089518 2.181157 11 H 3.453521 3.940769 3.395993 2.181291 1.089539 12 H 2.182547 3.473439 3.915618 3.436552 2.135295 13 H 2.177955 2.815552 4.249794 4.941754 4.610368 14 H 2.822124 2.179621 3.449001 4.614128 4.947833 15 S 2.763859 2.782900 3.922292 4.730811 4.718330 16 O 3.877231 3.892666 5.144467 6.064132 6.052935 17 O 3.245963 3.275407 3.989500 4.547695 4.524834 18 H 2.146912 3.435152 4.616793 4.854133 4.051450 19 H 3.432024 2.144541 2.709156 4.043039 4.845243 6 7 8 9 10 6 C 0.000000 7 C 2.470395 0.000000 8 C 3.752372 2.825265 0.000000 9 H 3.915599 4.619875 2.682563 0.000000 10 H 3.395780 5.303600 4.598221 2.493401 0.000000 11 H 2.136989 4.600974 5.302088 4.307625 2.464939 12 H 1.089956 2.685414 4.620245 5.005379 4.307477 13 H 3.447201 1.086416 2.717763 4.960231 6.025071 14 H 4.256476 2.714940 1.085418 3.695384 5.563359 15 S 3.894023 2.351866 2.384430 4.428028 5.700195 16 O 5.119578 3.087450 3.119027 5.536670 7.045299 17 O 3.940364 3.195617 3.237712 4.496456 5.385324 18 H 2.715020 1.084332 3.887355 5.556411 5.915857 19 H 4.609740 3.884522 1.084015 2.481109 4.769431 11 12 13 14 15 11 H 0.000000 12 H 2.493403 0.000000 13 H 5.560097 3.695859 0.000000 14 H 6.031602 4.967425 2.194406 0.000000 15 S 5.682597 4.384565 2.478028 2.480645 0.000000 16 O 7.028909 5.496411 2.734481 2.737901 1.426093 17 O 5.352537 4.420579 3.674630 3.683663 1.424011 18 H 4.778438 2.485244 1.794669 3.744698 2.949605 19 H 5.905959 5.549511 3.749574 1.797414 2.985957 16 17 18 19 16 O 0.000000 17 O 2.566312 0.000000 18 H 3.555353 3.577030 0.000000 19 H 3.597949 3.629443 4.928795 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 0.652422 -0.704586 -0.665663 2 6 0 0.668715 0.752850 -0.632204 3 6 0 1.822180 1.408860 -0.026583 4 6 0 2.863317 0.696136 0.464239 5 6 0 2.844977 -0.751991 0.432914 6 6 0 1.787467 -1.415972 -0.090118 7 6 0 -0.497137 -1.365582 -1.028682 8 6 0 -0.468399 1.458283 -0.944533 9 1 0 1.817643 2.498523 -0.002167 10 1 0 3.735120 1.183935 0.899049 11 1 0 3.703921 -1.280226 0.845562 12 1 0 1.757047 -2.505175 -0.116852 13 1 0 -1.178905 -1.021126 -1.801238 14 1 0 -1.174570 1.171673 -1.717392 15 16 0 -1.813861 -0.007813 0.369165 16 8 0 -3.127206 0.014708 -0.186136 17 8 0 -1.433478 -0.073173 1.739875 18 1 0 -0.622054 -2.424370 -0.830846 19 1 0 -0.572209 2.501511 -0.668875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054949 0.6995622 0.6533037 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6143936554 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009159 -0.000897 0.001906 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405129865334E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184214 -0.001084660 -0.000190634 2 6 -0.000431949 0.001153183 0.002043043 3 6 -0.000897829 0.000506936 -0.000863495 4 6 0.000724837 -0.000749018 0.000450608 5 6 0.000977380 0.000825248 0.000310404 6 6 -0.001120193 -0.000467944 -0.000963564 7 6 -0.000022279 -0.000729559 -0.000772670 8 6 -0.000109016 -0.000208256 0.000085721 9 1 -0.000047463 0.000006906 -0.000028609 10 1 0.000058784 -0.000063998 0.000020556 11 1 0.000046331 0.000070804 0.000057585 12 1 -0.000145904 -0.000005428 0.000098026 13 1 0.000026091 0.000219314 0.000105778 14 1 0.000152924 -0.000041925 -0.000024818 15 16 0.000371979 0.000219073 -0.000259387 16 8 0.000246372 0.000049888 -0.000019525 17 8 0.000113507 0.000099731 -0.000111095 18 1 -0.000055270 0.000108336 0.000402208 19 1 -0.000072517 0.000091370 -0.000340134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043043 RMS 0.000532441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271687 RMS 0.000250980 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06008 0.00345 0.00535 0.00998 0.01059 Eigenvalues --- 0.01157 0.01248 0.01623 0.01910 0.02249 Eigenvalues --- 0.02460 0.02672 0.02746 0.02942 0.02970 Eigenvalues --- 0.03378 0.03476 0.03596 0.04192 0.04531 Eigenvalues --- 0.04716 0.05120 0.05180 0.06099 0.09954 Eigenvalues --- 0.10414 0.10608 0.10906 0.11420 0.11529 Eigenvalues --- 0.14959 0.15329 0.16045 0.25712 0.25767 Eigenvalues --- 0.26167 0.26315 0.27012 0.27041 0.27688 Eigenvalues --- 0.28122 0.31619 0.37382 0.40316 0.47158 Eigenvalues --- 0.50036 0.51329 0.51936 0.53498 0.54299 Eigenvalues --- 0.71123 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.60289 -0.56894 -0.22693 -0.21429 0.17848 D12 D9 A28 A22 D13 1 0.17614 0.17204 0.12860 0.09088 0.08513 RFO step: Lambda0=5.147359340D-06 Lambda=-6.90195171D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00701555 RMS(Int)= 0.00002309 Iteration 2 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75505 0.00114 0.00000 0.00223 0.00224 2.75729 R2 2.75514 -0.00044 0.00000 -0.00176 -0.00176 2.75339 R3 2.59807 -0.00005 0.00000 0.00032 0.00033 2.59840 R4 2.75642 -0.00032 0.00000 -0.00217 -0.00217 2.75424 R5 2.59672 -0.00021 0.00000 -0.00037 -0.00037 2.59635 R6 2.55836 0.00106 0.00000 0.00220 0.00220 2.56056 R7 2.05970 0.00001 0.00000 -0.00004 -0.00004 2.05966 R8 2.73742 -0.00025 0.00000 -0.00149 -0.00149 2.73593 R9 2.05889 0.00003 0.00000 0.00001 0.00001 2.05890 R10 2.55830 0.00127 0.00000 0.00255 0.00255 2.56085 R11 2.05893 0.00002 0.00000 -0.00002 -0.00002 2.05891 R12 2.05972 0.00001 0.00000 -0.00003 -0.00003 2.05969 R13 2.05303 -0.00002 0.00000 -0.00068 -0.00068 2.05235 R14 4.44438 -0.00005 0.00000 0.01834 0.01834 4.46272 R15 2.04909 -0.00002 0.00000 -0.00081 -0.00081 2.04828 R16 2.05114 -0.00008 0.00000 0.00048 0.00048 2.05162 R17 4.50592 -0.00057 0.00000 -0.01306 -0.01306 4.49286 R18 2.04849 0.00001 0.00000 -0.00006 -0.00006 2.04843 R19 2.69493 -0.00023 0.00000 -0.00030 -0.00030 2.69462 R20 2.69099 -0.00007 0.00000 -0.00011 -0.00011 2.69088 A1 2.06010 -0.00001 0.00000 -0.00071 -0.00071 2.05939 A2 2.08981 0.00010 0.00000 0.00048 0.00047 2.09028 A3 2.11834 -0.00010 0.00000 -0.00031 -0.00031 2.11803 A4 2.05778 0.00008 0.00000 0.00098 0.00097 2.05876 A5 2.09294 0.00004 0.00000 -0.00127 -0.00131 2.09162 A6 2.11516 -0.00006 0.00000 0.00229 0.00229 2.11745 A7 2.11987 -0.00004 0.00000 -0.00038 -0.00038 2.11949 A8 2.04388 -0.00004 0.00000 0.00040 0.00040 2.04428 A9 2.11928 0.00008 0.00000 -0.00001 -0.00001 2.11927 A10 2.10448 0.00000 0.00000 -0.00006 -0.00006 2.10442 A11 2.12274 0.00009 0.00000 0.00008 0.00008 2.12282 A12 2.05595 -0.00009 0.00000 -0.00001 -0.00001 2.05594 A13 2.10430 0.00001 0.00000 0.00012 0.00012 2.10442 A14 2.05613 -0.00010 0.00000 -0.00012 -0.00012 2.05601 A15 2.12276 0.00009 0.00000 -0.00001 0.00000 2.12275 A16 2.11921 -0.00003 0.00000 0.00011 0.00011 2.11932 A17 2.04450 -0.00008 0.00000 -0.00005 -0.00005 2.04445 A18 2.11928 0.00012 0.00000 -0.00002 -0.00002 2.11926 A19 2.16523 -0.00004 0.00000 -0.00168 -0.00173 2.16350 A20 1.60443 -0.00046 0.00000 -0.00427 -0.00427 1.60016 A21 2.11485 0.00008 0.00000 0.00089 0.00087 2.11572 A22 1.45883 -0.00003 0.00000 -0.00770 -0.00771 1.45113 A23 1.94662 0.00011 0.00000 0.00548 0.00546 1.95207 A24 1.97227 0.00011 0.00000 -0.00144 -0.00144 1.97083 A25 2.17082 -0.00003 0.00000 -0.00293 -0.00294 2.16788 A26 1.59686 -0.00037 0.00000 -0.00166 -0.00169 1.59517 A27 2.11239 0.00009 0.00000 0.00272 0.00273 2.11512 A28 1.43319 0.00021 0.00000 0.00372 0.00373 1.43692 A29 1.95291 -0.00008 0.00000 -0.00090 -0.00091 1.95200 A30 1.97968 0.00024 0.00000 0.00062 0.00062 1.98031 A31 1.27824 0.00047 0.00000 -0.00075 -0.00078 1.27746 A32 1.86846 -0.00026 0.00000 -0.00302 -0.00301 1.86544 A33 1.97802 0.00002 0.00000 0.00337 0.00337 1.98139 A34 1.87069 -0.00017 0.00000 -0.00086 -0.00085 1.86984 A35 1.99086 -0.00016 0.00000 -0.00130 -0.00129 1.98957 A36 2.24150 0.00019 0.00000 0.00141 0.00141 2.24291 D1 0.00202 0.00011 0.00000 0.00123 0.00123 0.00326 D2 -2.94319 -0.00020 0.00000 -0.01029 -0.01028 -2.95348 D3 2.96142 0.00006 0.00000 -0.00210 -0.00209 2.95933 D4 0.01621 -0.00025 0.00000 -0.01362 -0.01361 0.00259 D5 -0.02765 -0.00001 0.00000 -0.00021 -0.00021 -0.02786 D6 3.13453 -0.00010 0.00000 -0.00216 -0.00216 3.13236 D7 -2.98393 0.00001 0.00000 0.00309 0.00309 -2.98083 D8 0.17826 -0.00007 0.00000 0.00114 0.00114 0.17939 D9 0.65288 -0.00011 0.00000 -0.00334 -0.00334 0.64954 D10 -0.80548 0.00023 0.00000 0.00877 0.00876 -0.79672 D11 -2.87389 0.00039 0.00000 0.01322 0.01322 -2.86067 D12 -2.67713 -0.00015 0.00000 -0.00683 -0.00683 -2.68396 D13 2.14769 0.00019 0.00000 0.00528 0.00528 2.15297 D14 0.07928 0.00035 0.00000 0.00974 0.00974 0.08902 D15 0.02570 -0.00017 0.00000 -0.00249 -0.00249 0.02321 D16 -3.13425 -0.00012 0.00000 -0.00204 -0.00204 -3.13629 D17 2.96828 0.00017 0.00000 0.00877 0.00878 2.97707 D18 -0.19166 0.00021 0.00000 0.00922 0.00923 -0.18244 D19 -0.65064 0.00022 0.00000 0.01175 0.01176 -0.63888 D20 0.77119 0.00022 0.00000 0.01535 0.01535 0.78654 D21 2.84245 0.00029 0.00000 0.01591 0.01591 2.85836 D22 2.69392 -0.00013 0.00000 0.00001 0.00001 2.69393 D23 -2.16745 -0.00013 0.00000 0.00360 0.00360 -2.16384 D24 -0.09618 -0.00006 0.00000 0.00416 0.00416 -0.09202 D25 -0.02853 0.00012 0.00000 0.00263 0.00263 -0.02590 D26 3.11984 0.00006 0.00000 0.00103 0.00103 3.12088 D27 3.13221 0.00007 0.00000 0.00216 0.00216 3.13437 D28 -0.00260 0.00002 0.00000 0.00057 0.00057 -0.00204 D29 0.00227 -0.00001 0.00000 -0.00150 -0.00150 0.00077 D30 -3.13525 0.00000 0.00000 -0.00098 -0.00098 -3.13623 D31 3.13734 0.00004 0.00000 0.00003 0.00003 3.13738 D32 -0.00018 0.00005 0.00000 0.00055 0.00055 0.00038 D33 0.02620 -0.00004 0.00000 0.00029 0.00029 0.02649 D34 -3.13686 0.00005 0.00000 0.00233 0.00233 -3.13454 D35 -3.11962 -0.00005 0.00000 -0.00025 -0.00025 -3.11987 D36 0.00050 0.00004 0.00000 0.00179 0.00179 0.00228 D37 0.87658 0.00008 0.00000 0.00121 0.00121 0.87779 D38 2.67978 0.00007 0.00000 0.00083 0.00083 2.68061 D39 -1.03468 0.00010 0.00000 0.00347 0.00347 -1.03121 D40 -1.28872 0.00007 0.00000 0.00215 0.00214 -1.28659 D41 0.51447 0.00006 0.00000 0.00176 0.00175 0.51623 D42 3.08319 0.00008 0.00000 0.00440 0.00440 3.08759 D43 3.06233 -0.00004 0.00000 -0.00059 -0.00059 3.06174 D44 -1.41766 -0.00005 0.00000 -0.00097 -0.00098 -1.41863 D45 1.15107 -0.00003 0.00000 0.00167 0.00167 1.15274 D46 -0.87021 -0.00023 0.00000 -0.00657 -0.00656 -0.87677 D47 -2.67049 -0.00011 0.00000 -0.00335 -0.00334 -2.67382 D48 1.02472 0.00000 0.00000 -0.00290 -0.00290 1.02182 D49 1.30301 -0.00022 0.00000 -0.00953 -0.00952 1.29349 D50 -0.49727 -0.00010 0.00000 -0.00630 -0.00630 -0.50357 D51 -3.08525 0.00001 0.00000 -0.00585 -0.00586 -3.09111 D52 -3.05154 -0.00021 0.00000 -0.00897 -0.00896 -3.06050 D53 1.43137 -0.00009 0.00000 -0.00574 -0.00574 1.42563 D54 -1.15661 0.00001 0.00000 -0.00530 -0.00530 -1.16191 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.032237 0.001800 NO RMS Displacement 0.007019 0.001200 NO Predicted change in Energy=-3.203271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795599 -0.713997 -0.464783 2 6 0 0.809184 0.744458 -0.423820 3 6 0 1.996237 1.402070 0.107879 4 6 0 3.069972 0.690407 0.528153 5 6 0 3.055130 -0.756799 0.489756 6 6 0 1.967480 -1.423078 0.032040 7 6 0 -0.373531 -1.377916 -0.752889 8 6 0 -0.346109 1.446101 -0.670138 9 1 0 1.989870 2.491590 0.136908 10 1 0 3.966273 1.179412 0.908391 11 1 0 3.940844 -1.283620 0.843363 12 1 0 1.938839 -2.512258 0.003115 13 1 0 -1.107555 -1.029142 -1.473363 14 1 0 -1.095329 1.151959 -1.398721 15 16 0 -1.598065 -0.009567 0.732086 16 8 0 -2.944334 0.009882 0.262547 17 8 0 -1.128211 -0.065669 2.075117 18 1 0 -0.485739 -2.435251 -0.542433 19 1 0 -0.436887 2.491394 -0.397848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459094 0.000000 3 C 2.499443 1.457482 0.000000 4 C 2.851498 2.453637 1.354991 0.000000 5 C 2.453254 2.851783 2.434707 1.447792 0.000000 6 C 1.457029 2.499535 2.826313 2.434839 1.355144 7 C 1.375013 2.451851 3.753005 4.216248 3.699415 8 C 2.451875 1.373927 2.468570 3.698186 4.215038 9 H 3.473341 2.181950 1.089925 2.136340 3.436759 10 H 3.940023 3.454155 2.138092 1.089524 2.180447 11 H 3.453734 3.940323 3.396375 2.180495 1.089526 12 H 2.181666 3.473413 3.916151 3.436887 2.136484 13 H 2.176820 2.814442 4.247899 4.941117 4.610417 14 H 2.815962 2.177994 3.448214 4.612549 4.943280 15 S 2.767371 2.774800 3.911695 4.724628 4.719036 16 O 3.878158 3.885820 5.135305 6.058509 6.052519 17 O 3.251533 3.264122 3.973218 4.537564 4.526740 18 H 2.147225 3.435324 4.616075 4.853759 4.052206 19 H 3.434827 2.145962 2.713389 4.049579 4.851060 6 7 8 9 10 6 C 0.000000 7 C 2.469512 0.000000 8 C 3.752058 2.825362 0.000000 9 H 3.916137 4.620658 2.683499 0.000000 10 H 3.396487 5.304119 4.599948 2.494628 0.000000 11 H 2.138190 4.601168 5.302832 4.307852 2.464021 12 H 1.089940 2.684275 4.619833 5.005896 4.307951 13 H 3.446340 1.086055 2.711420 4.958081 6.024466 14 H 4.249552 2.708940 1.085672 3.697461 5.562674 15 S 3.898870 2.361570 2.377518 4.413989 5.692680 16 O 5.121760 3.092914 3.111816 5.524584 7.038565 17 O 3.949687 3.207671 3.230101 4.474221 5.372639 18 H 2.715290 1.083901 3.885962 5.555530 5.915327 19 H 4.613988 3.886081 1.083984 2.484978 4.776545 11 12 13 14 15 11 H 0.000000 12 H 2.494713 0.000000 13 H 5.560423 3.695962 0.000000 14 H 6.026775 4.959618 2.182413 0.000000 15 S 5.684637 4.393694 2.478737 2.478351 0.000000 16 O 7.029663 5.502169 2.732529 2.735502 1.425933 17 O 5.356859 4.436867 3.677012 3.681202 1.423953 18 H 4.779260 2.486389 1.797339 3.738035 2.957298 19 H 5.912348 5.553502 3.741751 1.797047 2.979914 16 17 18 19 16 O 0.000000 17 O 2.566986 0.000000 18 H 3.559685 3.588768 0.000000 19 H 3.589054 3.623818 4.929009 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 0.655319 -0.717586 -0.657855 2 6 0 0.662958 0.741368 -0.639156 3 6 0 1.811742 1.411075 -0.042463 4 6 0 2.857707 0.709569 0.457385 5 6 0 2.848622 -0.738101 0.440988 6 6 0 1.794280 -1.414993 -0.075339 7 6 0 -0.491287 -1.389732 -1.010238 8 6 0 -0.475600 1.435307 -0.970534 9 1 0 1.801069 2.500888 -0.031129 10 1 0 3.726499 1.207375 0.886864 11 1 0 3.710847 -1.256442 0.859267 12 1 0 1.770009 -2.504580 -0.088832 13 1 0 -1.178060 -1.054655 -1.781976 14 1 0 -1.175573 1.127375 -1.741182 15 16 0 -1.812176 -0.002343 0.370854 16 8 0 -3.125374 0.005378 -0.184787 17 8 0 -1.429857 -0.035919 1.742111 18 1 0 -0.614471 -2.444010 -0.790772 19 1 0 -0.586108 2.484426 -0.721221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035600 0.7001426 0.6541059 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6436430107 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008371 -0.000175 -0.001154 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401304747999E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000744643 -0.000775360 0.000341407 2 6 -0.000378489 0.000526795 0.000522629 3 6 0.000318723 0.000076838 -0.000111986 4 6 -0.000148627 0.000206196 -0.000052122 5 6 -0.000203185 -0.000251021 -0.000099167 6 6 0.000440986 -0.000053821 -0.000143408 7 6 0.000550338 0.000172682 -0.000237483 8 6 0.000009973 0.000036241 -0.000069298 9 1 -0.000008232 -0.000011566 0.000029938 10 1 -0.000007074 0.000001293 0.000004104 11 1 -0.000015822 -0.000000690 0.000019694 12 1 -0.000007500 0.000009743 0.000047003 13 1 -0.000105420 -0.000083006 0.000002793 14 1 0.000048853 0.000083985 -0.000098076 15 16 0.000000655 -0.000076978 0.000060208 16 8 0.000144610 0.000090636 -0.000001056 17 8 0.000106309 0.000094519 -0.000128234 18 1 0.000025820 -0.000023134 -0.000019227 19 1 -0.000027276 -0.000023353 -0.000067720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775360 RMS 0.000229603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664515 RMS 0.000118251 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05962 0.00300 0.00469 0.00971 0.01052 Eigenvalues --- 0.01168 0.01248 0.01553 0.01907 0.02166 Eigenvalues --- 0.02286 0.02623 0.02738 0.02895 0.02961 Eigenvalues --- 0.03340 0.03476 0.03664 0.04129 0.04395 Eigenvalues --- 0.04587 0.05121 0.05174 0.06028 0.09941 Eigenvalues --- 0.10219 0.10490 0.10906 0.11421 0.11529 Eigenvalues --- 0.14963 0.15327 0.16062 0.25712 0.25769 Eigenvalues --- 0.26168 0.26315 0.27011 0.27034 0.27694 Eigenvalues --- 0.28122 0.32013 0.37348 0.40067 0.47168 Eigenvalues --- 0.50036 0.51311 0.51941 0.53470 0.54303 Eigenvalues --- 0.71341 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.61394 -0.56369 -0.22682 -0.21290 0.17180 D9 D12 A28 D54 A22 1 0.16836 0.16662 0.12515 0.08695 0.08558 RFO step: Lambda0=1.494976956D-08 Lambda=-2.12580296D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538263 RMS(Int)= 0.00001912 Iteration 2 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75729 0.00066 0.00000 0.00144 0.00145 2.75874 R2 2.75339 0.00016 0.00000 0.00022 0.00022 2.75361 R3 2.59840 -0.00049 0.00000 -0.00191 -0.00190 2.59649 R4 2.75424 0.00011 0.00000 -0.00031 -0.00031 2.75393 R5 2.59635 -0.00011 0.00000 0.00123 0.00123 2.59758 R6 2.56056 -0.00014 0.00000 -0.00012 -0.00012 2.56044 R7 2.05966 -0.00001 0.00000 -0.00003 -0.00003 2.05963 R8 2.73593 0.00020 0.00000 0.00026 0.00026 2.73619 R9 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56085 -0.00023 0.00000 -0.00049 -0.00049 2.56036 R11 2.05891 -0.00001 0.00000 0.00002 0.00002 2.05892 R12 2.05969 -0.00001 0.00000 -0.00004 -0.00004 2.05965 R13 2.05235 0.00004 0.00000 -0.00016 -0.00016 2.05219 R14 4.46272 0.00006 0.00000 0.01522 0.01522 4.47794 R15 2.04828 0.00002 0.00000 -0.00013 -0.00013 2.04815 R16 2.05162 0.00001 0.00000 0.00021 0.00021 2.05184 R17 4.49286 -0.00013 0.00000 -0.01260 -0.01260 4.48025 R18 2.04843 -0.00004 0.00000 -0.00006 -0.00006 2.04837 R19 2.69462 -0.00013 0.00000 -0.00075 -0.00075 2.69388 R20 2.69088 -0.00009 0.00000 -0.00039 -0.00039 2.69049 A1 2.05939 -0.00007 0.00000 -0.00011 -0.00012 2.05928 A2 2.09028 0.00012 0.00000 0.00047 0.00047 2.09075 A3 2.11803 -0.00003 0.00000 0.00070 0.00069 2.11873 A4 2.05876 -0.00007 0.00000 -0.00003 -0.00003 2.05873 A5 2.09162 0.00008 0.00000 0.00085 0.00084 2.09246 A6 2.11745 0.00000 0.00000 0.00023 0.00022 2.11767 A7 2.11949 -0.00004 0.00000 -0.00013 -0.00013 2.11936 A8 2.04428 0.00002 0.00000 0.00007 0.00007 2.04435 A9 2.11927 0.00001 0.00000 0.00008 0.00008 2.11936 A10 2.10442 0.00010 0.00000 0.00028 0.00028 2.10470 A11 2.12282 -0.00005 0.00000 -0.00001 -0.00001 2.12281 A12 2.05594 -0.00005 0.00000 -0.00026 -0.00026 2.05567 A13 2.10442 0.00010 0.00000 0.00022 0.00022 2.10464 A14 2.05601 -0.00005 0.00000 -0.00031 -0.00031 2.05570 A15 2.12275 -0.00005 0.00000 0.00009 0.00009 2.12284 A16 2.11932 -0.00002 0.00000 -0.00011 -0.00011 2.11921 A17 2.04445 0.00002 0.00000 -0.00009 -0.00009 2.04436 A18 2.11926 0.00000 0.00000 0.00023 0.00023 2.11949 A19 2.16350 0.00011 0.00000 0.00201 0.00198 2.16548 A20 1.60016 -0.00027 0.00000 -0.00671 -0.00670 1.59346 A21 2.11572 -0.00002 0.00000 0.00110 0.00110 2.11681 A22 1.45113 0.00007 0.00000 -0.00390 -0.00389 1.44724 A23 1.95207 -0.00006 0.00000 -0.00055 -0.00055 1.95152 A24 1.97083 0.00017 0.00000 0.00408 0.00408 1.97491 A25 2.16788 0.00000 0.00000 -0.00102 -0.00102 2.16686 A26 1.59517 -0.00032 0.00000 -0.00232 -0.00232 1.59285 A27 2.11512 0.00007 0.00000 0.00087 0.00087 2.11599 A28 1.43692 0.00021 0.00000 0.00690 0.00691 1.44383 A29 1.95200 -0.00007 0.00000 -0.00093 -0.00093 1.95107 A30 1.98031 0.00013 0.00000 -0.00125 -0.00125 1.97906 A31 1.27746 0.00024 0.00000 0.00073 0.00071 1.27817 A32 1.86544 -0.00003 0.00000 -0.00028 -0.00027 1.86517 A33 1.98139 -0.00007 0.00000 0.00040 0.00040 1.98179 A34 1.86984 -0.00010 0.00000 0.00341 0.00341 1.87325 A35 1.98957 -0.00013 0.00000 -0.00908 -0.00908 1.98049 A36 2.24291 0.00013 0.00000 0.00350 0.00350 2.24640 D1 0.00326 -0.00001 0.00000 -0.00058 -0.00058 0.00268 D2 -2.95348 -0.00012 0.00000 -0.00682 -0.00682 -2.96030 D3 2.95933 0.00008 0.00000 0.00582 0.00582 2.96515 D4 0.00259 -0.00004 0.00000 -0.00041 -0.00041 0.00218 D5 -0.02786 0.00005 0.00000 0.00296 0.00296 -0.02491 D6 3.13236 0.00001 0.00000 0.00098 0.00098 3.13335 D7 -2.98083 -0.00005 0.00000 -0.00353 -0.00353 -2.98436 D8 0.17939 -0.00009 0.00000 -0.00550 -0.00550 0.17389 D9 0.64954 -0.00009 0.00000 -0.00877 -0.00877 0.64077 D10 -0.79672 0.00002 0.00000 0.00058 0.00058 -0.79614 D11 -2.86067 0.00000 0.00000 -0.00008 -0.00008 -2.86076 D12 -2.68396 0.00000 0.00000 -0.00223 -0.00223 -2.68619 D13 2.15297 0.00010 0.00000 0.00712 0.00712 2.16009 D14 0.08902 0.00009 0.00000 0.00645 0.00646 0.09547 D15 0.02321 -0.00004 0.00000 -0.00215 -0.00215 0.02106 D16 -3.13629 -0.00002 0.00000 -0.00076 -0.00076 -3.13706 D17 2.97707 0.00009 0.00000 0.00425 0.00425 2.98131 D18 -0.18244 0.00011 0.00000 0.00564 0.00564 -0.17680 D19 -0.63888 0.00004 0.00000 -0.00051 -0.00051 -0.63939 D20 0.78654 0.00007 0.00000 0.00634 0.00635 0.79289 D21 2.85836 0.00003 0.00000 0.00350 0.00350 2.86186 D22 2.69393 -0.00008 0.00000 -0.00694 -0.00694 2.68699 D23 -2.16384 -0.00004 0.00000 -0.00008 -0.00008 -2.16392 D24 -0.09202 -0.00008 0.00000 -0.00293 -0.00293 -0.09495 D25 -0.02590 0.00004 0.00000 0.00260 0.00260 -0.02330 D26 3.12088 0.00003 0.00000 0.00173 0.00173 3.12261 D27 3.13437 0.00002 0.00000 0.00115 0.00115 3.13552 D28 -0.00204 0.00001 0.00000 0.00028 0.00028 -0.00176 D29 0.00077 0.00000 0.00000 -0.00019 -0.00019 0.00058 D30 -3.13623 -0.00001 0.00000 -0.00071 -0.00071 -3.13694 D31 3.13738 0.00001 0.00000 0.00065 0.00065 3.13802 D32 0.00038 0.00001 0.00000 0.00012 0.00012 0.00050 D33 0.02649 -0.00005 0.00000 -0.00263 -0.00263 0.02386 D34 -3.13454 0.00000 0.00000 -0.00057 -0.00058 -3.13511 D35 -3.11987 -0.00004 0.00000 -0.00209 -0.00209 -3.12196 D36 0.00228 0.00000 0.00000 -0.00003 -0.00003 0.00225 D37 0.87779 0.00010 0.00000 0.00355 0.00357 0.88136 D38 2.68061 0.00006 0.00000 0.00745 0.00746 2.68807 D39 -1.03121 0.00015 0.00000 0.01339 0.01340 -1.01781 D40 -1.28659 -0.00004 0.00000 0.00051 0.00050 -1.28609 D41 0.51623 -0.00007 0.00000 0.00440 0.00439 0.52061 D42 3.08759 0.00001 0.00000 0.01034 0.01033 3.09792 D43 3.06174 -0.00001 0.00000 0.00255 0.00256 3.06430 D44 -1.41863 -0.00005 0.00000 0.00645 0.00645 -1.41218 D45 1.15274 0.00004 0.00000 0.01239 0.01239 1.16512 D46 -0.87677 -0.00004 0.00000 -0.00303 -0.00302 -0.87979 D47 -2.67382 -0.00009 0.00000 -0.00210 -0.00209 -2.67591 D48 1.02182 -0.00001 0.00000 -0.00079 -0.00079 1.02104 D49 1.29349 -0.00001 0.00000 -0.00414 -0.00414 1.28935 D50 -0.50357 -0.00006 0.00000 -0.00321 -0.00321 -0.50678 D51 -3.09111 0.00002 0.00000 -0.00191 -0.00191 -3.09302 D52 -3.06050 0.00001 0.00000 -0.00233 -0.00232 -3.06282 D53 1.42563 -0.00004 0.00000 -0.00140 -0.00140 1.42424 D54 -1.16191 0.00004 0.00000 -0.00009 -0.00009 -1.16200 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.033893 0.001800 NO RMS Displacement 0.005384 0.001200 NO Predicted change in Energy=-1.064829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794449 -0.716587 -0.462965 2 6 0 0.806157 0.742582 -0.419556 3 6 0 1.993058 1.400778 0.111312 4 6 0 3.067289 0.689585 0.530912 5 6 0 3.054595 -0.757700 0.489689 6 6 0 1.968531 -1.424821 0.030201 7 6 0 -0.371508 -1.381480 -0.756827 8 6 0 -0.348772 1.444613 -0.670067 9 1 0 1.985677 2.490244 0.141543 10 1 0 3.963019 1.178924 0.912074 11 1 0 3.941231 -1.283603 0.842377 12 1 0 1.941703 -2.513952 -0.001357 13 1 0 -1.107911 -1.030576 -1.473702 14 1 0 -1.093763 1.150865 -1.403299 15 16 0 -1.595759 -0.003917 0.732683 16 8 0 -2.943497 0.011766 0.268447 17 8 0 -1.115987 -0.047734 2.072441 18 1 0 -0.483952 -2.439234 -0.548970 19 1 0 -0.440892 2.490223 -0.399573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459862 0.000000 3 C 2.499939 1.457319 0.000000 4 C 2.851475 2.453348 1.354928 0.000000 5 C 2.453060 2.851850 2.434966 1.447927 0.000000 6 C 1.457147 2.500207 2.826869 2.434890 1.354885 7 C 1.374006 2.451996 3.753105 4.215792 3.698795 8 C 2.453698 1.374578 2.469139 3.698904 4.216412 9 H 3.473935 2.181840 1.089911 2.136321 3.436995 10 H 3.939991 3.453898 2.138033 1.089528 2.180403 11 H 3.453645 3.940380 3.396429 2.180425 1.089535 12 H 2.181696 3.474100 3.916688 3.436990 2.136370 13 H 2.176959 2.814066 4.247324 4.940620 4.610404 14 H 2.817259 2.178104 3.447458 4.611757 4.943167 15 S 2.765965 2.766606 3.903700 4.718651 4.717311 16 O 3.877847 3.881667 5.130655 6.054574 6.051292 17 O 3.244290 3.244886 3.950997 4.518822 4.516959 18 H 2.146909 3.435853 4.617060 4.854582 4.053108 19 H 3.437108 2.147039 2.715144 4.051596 4.853681 6 7 8 9 10 6 C 0.000000 7 C 2.469225 0.000000 8 C 3.754187 2.827516 0.000000 9 H 3.916686 4.621000 2.683600 0.000000 10 H 3.396347 5.303680 4.600577 2.494626 0.000000 11 H 2.138017 4.600734 5.304223 4.307816 2.463609 12 H 1.089918 2.684059 4.622087 5.006429 4.307831 13 H 3.446977 1.085971 2.710845 4.957366 6.023964 14 H 4.250497 2.711521 1.085785 3.696407 5.561725 15 S 3.900847 2.369622 2.370848 4.404199 5.686062 16 O 5.123335 3.099588 3.109092 5.518670 7.033952 17 O 3.947324 3.215258 3.215131 4.448598 5.352331 18 H 2.716458 1.083832 3.888086 5.556585 5.916187 19 H 4.617098 3.888769 1.083952 2.486171 4.778531 11 12 13 14 15 11 H 0.000000 12 H 2.494746 0.000000 13 H 5.560763 3.697073 0.000000 14 H 6.026679 4.960885 2.182622 0.000000 15 S 5.684002 4.399173 2.481966 2.479504 0.000000 16 O 7.029001 5.506107 2.736957 2.741131 1.425538 17 O 5.349382 4.442110 3.679833 3.676670 1.423746 18 H 4.780541 2.487823 1.796879 3.740396 2.968083 19 H 5.914998 5.556717 3.740947 1.796548 2.972617 16 17 18 19 16 O 0.000000 17 O 2.568604 0.000000 18 H 3.567202 3.604239 0.000000 19 H 3.584973 3.606637 4.931908 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 0.654754 -0.728596 -0.647876 2 6 0 0.656562 0.731263 -0.645688 3 6 0 1.803843 1.412152 -0.059245 4 6 0 2.852466 0.720327 0.448297 5 6 0 2.849476 -0.727597 0.447886 6 6 0 1.798301 -1.414712 -0.060659 7 6 0 -0.486760 -1.409328 -0.996364 8 6 0 -0.483370 1.418177 -0.989443 9 1 0 1.789243 2.501963 -0.060815 10 1 0 3.719577 1.226244 0.871659 11 1 0 3.714272 -1.237359 0.871390 12 1 0 1.778845 -2.504455 -0.062605 13 1 0 -1.177476 -1.083799 -1.768552 14 1 0 -1.178473 1.098806 -1.760003 15 16 0 -1.810507 0.001646 0.371830 16 8 0 -3.125835 -0.004839 -0.177742 17 8 0 -1.417249 -0.001002 1.740184 18 1 0 -0.607129 -2.461500 -0.765847 19 1 0 -0.597696 2.470388 -0.755491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0033082 0.7014713 0.6551094 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7196341658 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007150 -0.000583 -0.000892 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400359161927E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305133 -0.000117814 -0.000087738 2 6 -0.000475436 0.000676200 -0.000193290 3 6 0.000144070 0.000047964 0.000172985 4 6 -0.000062590 0.000167566 -0.000066247 5 6 -0.000025533 -0.000129174 -0.000042305 6 6 0.000171622 -0.000112566 0.000133417 7 6 0.000102117 0.000010543 -0.000127766 8 6 0.000626826 -0.000365100 -0.000090890 9 1 -0.000004547 -0.000001056 0.000029666 10 1 0.000002445 0.000008865 -0.000014658 11 1 0.000000180 -0.000007273 -0.000004731 12 1 0.000003753 -0.000001148 0.000012399 13 1 -0.000087425 -0.000038018 0.000099292 14 1 -0.000016827 -0.000007451 0.000004943 15 16 -0.000138358 -0.000179502 0.000087055 16 8 -0.000034692 0.000114974 0.000035749 17 8 -0.000050118 0.000021963 0.000101188 18 1 0.000082290 -0.000050594 -0.000056877 19 1 0.000067355 -0.000038379 0.000007806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676200 RMS 0.000172309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656404 RMS 0.000087156 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06390 0.00324 0.00602 0.00877 0.01094 Eigenvalues --- 0.01187 0.01249 0.01575 0.01879 0.02160 Eigenvalues --- 0.02294 0.02634 0.02744 0.02955 0.02977 Eigenvalues --- 0.03287 0.03476 0.03631 0.03898 0.04386 Eigenvalues --- 0.04602 0.05122 0.05168 0.06159 0.09993 Eigenvalues --- 0.10242 0.10508 0.10906 0.11422 0.11532 Eigenvalues --- 0.14970 0.15327 0.16090 0.25713 0.25769 Eigenvalues --- 0.26170 0.26315 0.27018 0.27034 0.27696 Eigenvalues --- 0.28123 0.32108 0.37381 0.40021 0.47178 Eigenvalues --- 0.50034 0.51314 0.51959 0.53463 0.54304 Eigenvalues --- 0.71387 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D22 D9 1 -0.59422 -0.58043 -0.22221 -0.19103 0.18931 D12 A31 A28 A22 D20 1 0.17202 0.16973 0.10720 0.09934 -0.09640 RFO step: Lambda0=1.913921669D-06 Lambda=-5.10435130D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233362 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00023 0.00000 0.00043 0.00043 2.75917 R2 2.75361 0.00020 0.00000 0.00006 0.00006 2.75366 R3 2.59649 -0.00006 0.00000 0.00037 0.00037 2.59686 R4 2.75393 0.00013 0.00000 -0.00013 -0.00013 2.75380 R5 2.59758 -0.00066 0.00000 -0.00155 -0.00155 2.59602 R6 2.56044 -0.00008 0.00000 0.00018 0.00018 2.56063 R7 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R8 2.73619 0.00016 0.00000 -0.00010 -0.00010 2.73609 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56036 -0.00002 0.00000 0.00033 0.00033 2.56069 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R13 2.05219 -0.00002 0.00000 -0.00012 -0.00012 2.05207 R14 4.47794 0.00012 0.00000 -0.00253 -0.00253 4.47541 R15 2.04815 0.00003 0.00000 0.00027 0.00027 2.04841 R16 2.05184 0.00001 0.00000 -0.00001 -0.00001 2.05183 R17 4.48025 0.00021 0.00000 -0.00287 -0.00287 4.47739 R18 2.04837 -0.00004 0.00000 0.00027 0.00027 2.04865 R19 2.69388 0.00002 0.00000 0.00021 0.00021 2.69408 R20 2.69049 0.00008 0.00000 0.00013 0.00013 2.69062 A1 2.05928 -0.00004 0.00000 -0.00021 -0.00021 2.05907 A2 2.09075 0.00002 0.00000 0.00085 0.00085 2.09160 A3 2.11873 0.00002 0.00000 -0.00054 -0.00054 2.11818 A4 2.05873 0.00001 0.00000 0.00023 0.00023 2.05895 A5 2.09246 -0.00005 0.00000 -0.00112 -0.00112 2.09134 A6 2.11767 0.00004 0.00000 0.00101 0.00101 2.11869 A7 2.11936 -0.00002 0.00000 -0.00014 -0.00014 2.11921 A8 2.04435 0.00002 0.00000 0.00008 0.00008 2.04443 A9 2.11936 0.00000 0.00000 0.00006 0.00006 2.11942 A10 2.10470 0.00004 0.00000 0.00004 0.00004 2.10474 A11 2.12281 -0.00003 0.00000 -0.00011 -0.00011 2.12270 A12 2.05567 -0.00001 0.00000 0.00007 0.00007 2.05574 A13 2.10464 0.00004 0.00000 0.00008 0.00008 2.10472 A14 2.05570 -0.00001 0.00000 0.00006 0.00006 2.05576 A15 2.12284 -0.00003 0.00000 -0.00014 -0.00014 2.12270 A16 2.11921 -0.00003 0.00000 -0.00004 -0.00004 2.11917 A17 2.04436 0.00002 0.00000 0.00017 0.00017 2.04453 A18 2.11949 0.00001 0.00000 -0.00013 -0.00013 2.11936 A19 2.16548 0.00000 0.00000 0.00038 0.00038 2.16586 A20 1.59346 -0.00001 0.00000 0.00021 0.00021 1.59367 A21 2.11681 0.00001 0.00000 -0.00104 -0.00104 2.11577 A22 1.44724 -0.00003 0.00000 -0.00200 -0.00199 1.44525 A23 1.95152 -0.00001 0.00000 0.00051 0.00051 1.95204 A24 1.97491 0.00005 0.00000 0.00240 0.00240 1.97731 A25 2.16686 0.00007 0.00000 0.00248 0.00247 2.16934 A26 1.59285 0.00013 0.00000 0.00110 0.00110 1.59395 A27 2.11599 -0.00011 0.00000 -0.00200 -0.00200 2.11400 A28 1.44383 -0.00004 0.00000 0.00121 0.00121 1.44504 A29 1.95107 0.00003 0.00000 -0.00086 -0.00086 1.95021 A30 1.97906 -0.00004 0.00000 -0.00045 -0.00045 1.97861 A31 1.27817 -0.00011 0.00000 0.00068 0.00068 1.27885 A32 1.86517 0.00005 0.00000 -0.00096 -0.00096 1.86421 A33 1.98179 0.00009 0.00000 0.00290 0.00289 1.98468 A34 1.87325 0.00004 0.00000 -0.00275 -0.00275 1.87049 A35 1.98049 -0.00001 0.00000 0.00194 0.00194 1.98242 A36 2.24640 -0.00007 0.00000 -0.00104 -0.00104 2.24536 D1 0.00268 -0.00003 0.00000 -0.00072 -0.00072 0.00195 D2 -2.96030 -0.00004 0.00000 -0.00155 -0.00155 -2.96185 D3 2.96515 -0.00001 0.00000 -0.00018 -0.00018 2.96497 D4 0.00218 -0.00001 0.00000 -0.00101 -0.00101 0.00117 D5 -0.02491 0.00000 0.00000 -0.00063 -0.00063 -0.02553 D6 3.13335 0.00001 0.00000 -0.00037 -0.00037 3.13297 D7 -2.98436 -0.00003 0.00000 -0.00133 -0.00133 -2.98569 D8 0.17389 -0.00002 0.00000 -0.00108 -0.00107 0.17281 D9 0.64077 -0.00007 0.00000 -0.00072 -0.00072 0.64005 D10 -0.79614 -0.00003 0.00000 0.00158 0.00158 -0.79456 D11 -2.86076 -0.00008 0.00000 -0.00114 -0.00114 -2.86190 D12 -2.68619 -0.00006 0.00000 -0.00012 -0.00012 -2.68630 D13 2.16009 -0.00001 0.00000 0.00218 0.00218 2.16227 D14 0.09547 -0.00007 0.00000 -0.00054 -0.00054 0.09494 D15 0.02106 0.00005 0.00000 0.00163 0.00163 0.02269 D16 -3.13706 0.00002 0.00000 0.00131 0.00131 -3.13575 D17 2.98131 0.00004 0.00000 0.00224 0.00224 2.98355 D18 -0.17680 0.00002 0.00000 0.00191 0.00191 -0.17488 D19 -0.63939 -0.00001 0.00000 -0.00227 -0.00227 -0.64165 D20 0.79289 0.00003 0.00000 -0.00023 -0.00023 0.79266 D21 2.86186 0.00003 0.00000 -0.00071 -0.00071 2.86115 D22 2.68699 -0.00001 0.00000 -0.00303 -0.00303 2.68396 D23 -2.16392 0.00003 0.00000 -0.00099 -0.00099 -2.16491 D24 -0.09495 0.00003 0.00000 -0.00148 -0.00148 -0.09642 D25 -0.02330 -0.00003 0.00000 -0.00118 -0.00118 -0.02448 D26 3.12261 -0.00003 0.00000 -0.00110 -0.00110 3.12150 D27 3.13552 -0.00001 0.00000 -0.00084 -0.00084 3.13469 D28 -0.00176 0.00000 0.00000 -0.00076 -0.00076 -0.00252 D29 0.00058 -0.00001 0.00000 -0.00023 -0.00023 0.00035 D30 -3.13694 0.00000 0.00000 0.00003 0.00003 -3.13692 D31 3.13802 -0.00001 0.00000 -0.00031 -0.00031 3.13772 D32 0.00050 0.00000 0.00000 -0.00005 -0.00005 0.00045 D33 0.02386 0.00002 0.00000 0.00114 0.00114 0.02500 D34 -3.13511 0.00001 0.00000 0.00088 0.00088 -3.13423 D35 -3.12196 0.00001 0.00000 0.00087 0.00087 -3.12109 D36 0.00225 0.00000 0.00000 0.00061 0.00061 0.00286 D37 0.88136 -0.00009 0.00000 -0.00142 -0.00142 0.87995 D38 2.68807 -0.00008 0.00000 -0.00397 -0.00397 2.68409 D39 -1.01781 -0.00003 0.00000 -0.00331 -0.00331 -1.02112 D40 -1.28609 -0.00009 0.00000 -0.00189 -0.00189 -1.28798 D41 0.52061 -0.00008 0.00000 -0.00444 -0.00445 0.51617 D42 3.09792 -0.00003 0.00000 -0.00378 -0.00378 3.09414 D43 3.06430 -0.00006 0.00000 -0.00169 -0.00169 3.06260 D44 -1.41218 -0.00006 0.00000 -0.00425 -0.00425 -1.41644 D45 1.16512 0.00000 0.00000 -0.00359 -0.00359 1.16154 D46 -0.87979 -0.00008 0.00000 -0.00007 -0.00007 -0.87986 D47 -2.67591 -0.00010 0.00000 0.00013 0.00013 -2.67578 D48 1.02104 -0.00002 0.00000 0.00304 0.00304 1.02407 D49 1.28935 -0.00003 0.00000 0.00220 0.00220 1.29155 D50 -0.50678 -0.00004 0.00000 0.00241 0.00241 -0.50437 D51 -3.09302 0.00003 0.00000 0.00531 0.00531 -3.08770 D52 -3.06282 -0.00001 0.00000 0.00175 0.00175 -3.06108 D53 1.42424 -0.00003 0.00000 0.00195 0.00195 1.42619 D54 -1.16200 0.00005 0.00000 0.00486 0.00486 -1.15714 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.012865 0.001800 NO RMS Displacement 0.002333 0.001200 NO Predicted change in Energy=-1.594888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794108 -0.716534 -0.461717 2 6 0 0.806108 0.742855 -0.418114 3 6 0 1.993129 1.401019 0.112334 4 6 0 3.068239 0.689696 0.529770 5 6 0 3.055699 -0.757519 0.487882 6 6 0 1.968763 -1.424780 0.030153 7 6 0 -0.371739 -1.382289 -0.754972 8 6 0 -0.348625 1.443416 -0.669138 9 1 0 1.985316 2.490429 0.143809 10 1 0 3.964492 1.179058 0.909681 11 1 0 3.942977 -1.283505 0.838805 12 1 0 1.941956 -2.513904 -0.001027 13 1 0 -1.109235 -1.031932 -1.470896 14 1 0 -1.093498 1.152156 -1.403474 15 16 0 -1.596500 -0.004048 0.731356 16 8 0 -2.942705 0.013873 0.262442 17 8 0 -1.122795 -0.046435 2.073392 18 1 0 -0.481990 -2.440498 -0.547513 19 1 0 -0.440033 2.488918 -0.397409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460090 0.000000 3 C 2.500244 1.457249 0.000000 4 C 2.851701 2.453272 1.355025 0.000000 5 C 2.453204 2.851773 2.435031 1.447875 0.000000 6 C 1.457176 2.500271 2.827099 2.435051 1.355058 7 C 1.374201 2.452965 3.753882 4.216293 3.698966 8 C 2.452396 1.373756 2.469070 3.698706 4.215712 9 H 3.474227 2.181812 1.089893 2.136429 3.437045 10 H 3.940220 3.453795 2.138060 1.089531 2.180402 11 H 3.453721 3.940296 3.396518 2.180411 1.089528 12 H 2.181817 3.474276 3.916898 3.437049 2.136432 13 H 2.177300 2.815450 4.248592 4.941453 4.610725 14 H 2.818149 2.178753 3.447735 4.612087 4.943674 15 S 2.765153 2.766166 3.904208 4.720350 4.719105 16 O 3.875780 3.879197 5.129246 6.054721 6.052001 17 O 3.248127 3.248269 3.955990 4.526525 4.525406 18 H 2.146587 3.436521 4.617236 4.854150 4.052123 19 H 3.435427 2.145234 2.713603 4.050287 4.852137 6 7 8 9 10 6 C 0.000000 7 C 2.469044 0.000000 8 C 3.753111 2.827103 0.000000 9 H 3.916894 4.621846 2.684101 0.000000 10 H 3.396539 5.304193 4.600601 2.494673 0.000000 11 H 2.138083 4.600724 5.303568 4.307904 2.463676 12 H 1.089900 2.683686 4.620986 5.006616 4.307901 13 H 3.446963 1.085909 2.710847 4.958886 6.024810 14 H 4.251274 2.713836 1.085779 3.696505 5.561894 15 S 3.901445 2.368282 2.369331 4.404207 5.688249 16 O 5.123105 3.097461 3.104945 5.516592 7.034624 17 O 3.953783 3.216868 3.215660 4.451890 5.360648 18 H 2.715064 1.083974 3.888105 5.556938 5.915725 19 H 4.615424 3.888285 1.084097 2.485002 4.777453 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 5.560833 3.696826 0.000000 14 H 6.027134 4.961938 2.185185 0.000000 15 S 5.686332 4.399595 2.478687 2.479379 0.000000 16 O 7.030505 5.506268 2.731260 2.736883 1.425647 17 O 5.358787 4.447957 3.678773 3.677782 1.423817 18 H 4.779210 2.485870 1.797257 3.743498 2.968826 19 H 5.913558 5.555107 3.741202 1.796139 2.970927 16 17 18 19 16 O 0.000000 17 O 2.568122 0.000000 18 H 3.568625 3.607120 0.000000 19 H 3.581147 3.605418 4.931879 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 0.654843 -0.729216 -0.645544 2 6 0 0.656669 0.730872 -0.644626 3 6 0 1.804057 1.412515 -0.059443 4 6 0 2.853891 0.721203 0.446551 5 6 0 2.851355 -0.726670 0.446948 6 6 0 1.799250 -1.414580 -0.059052 7 6 0 -0.486523 -1.411347 -0.992546 8 6 0 -0.483198 1.415753 -0.989371 9 1 0 1.788751 2.502299 -0.060897 10 1 0 3.721573 1.227692 0.868066 11 1 0 3.717056 -1.235980 0.869129 12 1 0 1.779985 -2.504309 -0.059517 13 1 0 -1.178554 -1.087247 -1.764071 14 1 0 -1.178177 1.097935 -1.760677 15 16 0 -1.810640 0.001354 0.371182 16 8 0 -3.124225 -0.003810 -0.182835 17 8 0 -1.423395 0.001612 1.741326 18 1 0 -0.604455 -2.463757 -0.761194 19 1 0 -0.597047 2.468113 -0.755184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043100 0.7011664 0.6547312 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7092850383 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000561 0.000210 -0.000041 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400328079240E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093905 -0.000088229 -0.000074906 2 6 0.000166568 -0.000328742 -0.000160592 3 6 0.000180133 -0.000026614 0.000185497 4 6 -0.000123353 0.000179330 -0.000090167 5 6 -0.000154675 -0.000185420 -0.000080845 6 6 0.000264899 0.000029270 0.000149235 7 6 0.000191635 0.000142290 0.000005257 8 6 -0.000159057 0.000439262 -0.000037550 9 1 0.000003986 0.000001600 0.000019114 10 1 -0.000002254 0.000004573 -0.000003209 11 1 -0.000003764 -0.000004229 0.000002888 12 1 0.000007153 -0.000000504 0.000001227 13 1 -0.000048875 -0.000097099 -0.000027305 14 1 0.000045195 -0.000121234 0.000002212 15 16 -0.000179798 -0.000091609 0.000122597 16 8 -0.000059662 0.000082608 0.000041035 17 8 0.000010732 0.000003167 0.000028733 18 1 0.000005030 0.000015403 -0.000050508 19 1 -0.000049989 0.000046177 -0.000032715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439262 RMS 0.000122029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329631 RMS 0.000058755 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05895 0.00080 0.00550 0.00618 0.01170 Eigenvalues --- 0.01204 0.01249 0.01582 0.01896 0.02214 Eigenvalues --- 0.02296 0.02645 0.02744 0.02955 0.02990 Eigenvalues --- 0.03289 0.03538 0.03633 0.03909 0.04421 Eigenvalues --- 0.04790 0.05151 0.05176 0.06140 0.10239 Eigenvalues --- 0.10328 0.10532 0.10906 0.11422 0.11551 Eigenvalues --- 0.14981 0.15339 0.16129 0.25730 0.25769 Eigenvalues --- 0.26186 0.26319 0.27032 0.27054 0.27697 Eigenvalues --- 0.28123 0.32300 0.37739 0.40306 0.47412 Eigenvalues --- 0.50037 0.51316 0.52020 0.53526 0.54304 Eigenvalues --- 0.71431 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.62331 -0.54065 0.21572 -0.21140 0.18068 A31 D22 A22 D20 A28 1 0.16321 -0.15625 0.13166 -0.10817 0.08967 RFO step: Lambda0=7.267024095D-07 Lambda=-4.72834274D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799919 RMS(Int)= 0.00002452 Iteration 2 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75917 -0.00001 0.00000 -0.00156 -0.00156 2.75761 R2 2.75366 0.00014 0.00000 0.00090 0.00090 2.75457 R3 2.59686 -0.00007 0.00000 -0.00060 -0.00061 2.59626 R4 2.75380 0.00011 0.00000 0.00051 0.00051 2.75431 R5 2.59602 0.00033 0.00000 0.00350 0.00351 2.59953 R6 2.56063 -0.00017 0.00000 -0.00081 -0.00081 2.55981 R7 2.05960 0.00000 0.00000 0.00002 0.00002 2.05962 R8 2.73609 0.00011 0.00000 0.00046 0.00047 2.73655 R9 2.05892 0.00000 0.00000 0.00002 0.00002 2.05893 R10 2.56069 -0.00019 0.00000 -0.00106 -0.00106 2.55963 R11 2.05891 0.00000 0.00000 0.00003 0.00003 2.05894 R12 2.05961 0.00000 0.00000 -0.00003 -0.00003 2.05958 R13 2.05207 0.00002 0.00000 -0.00032 -0.00032 2.05175 R14 4.47541 0.00019 0.00000 0.00874 0.00874 4.48415 R15 2.04841 -0.00003 0.00000 0.00012 0.00012 2.04853 R16 2.05183 0.00000 0.00000 0.00018 0.00018 2.05200 R17 4.47739 0.00016 0.00000 -0.01339 -0.01340 4.46399 R18 2.04865 0.00004 0.00000 0.00017 0.00017 2.04882 R19 2.69408 0.00004 0.00000 0.00050 0.00050 2.69458 R20 2.69062 0.00003 0.00000 0.00013 0.00013 2.69075 A1 2.05907 -0.00002 0.00000 0.00013 0.00013 2.05920 A2 2.09160 -0.00003 0.00000 0.00016 0.00015 2.09175 A3 2.11818 0.00005 0.00000 0.00005 0.00005 2.11824 A4 2.05895 -0.00001 0.00000 0.00004 0.00003 2.05898 A5 2.09134 0.00003 0.00000 0.00174 0.00174 2.09307 A6 2.11869 -0.00002 0.00000 -0.00178 -0.00177 2.11692 A7 2.11921 -0.00001 0.00000 -0.00017 -0.00017 2.11904 A8 2.04443 0.00002 0.00000 0.00016 0.00017 2.04459 A9 2.11942 -0.00001 0.00000 0.00000 0.00000 2.11942 A10 2.10474 0.00002 0.00000 0.00003 0.00003 2.10477 A11 2.12270 -0.00002 0.00000 0.00009 0.00009 2.12280 A12 2.05574 -0.00001 0.00000 -0.00013 -0.00013 2.05561 A13 2.10472 0.00002 0.00000 -0.00004 -0.00004 2.10469 A14 2.05576 -0.00001 0.00000 -0.00014 -0.00014 2.05562 A15 2.12270 -0.00002 0.00000 0.00017 0.00017 2.12287 A16 2.11917 -0.00001 0.00000 -0.00020 -0.00020 2.11897 A17 2.04453 0.00001 0.00000 -0.00011 -0.00011 2.04442 A18 2.11936 0.00000 0.00000 0.00030 0.00030 2.11966 A19 2.16586 0.00007 0.00000 0.00438 0.00437 2.17023 A20 1.59367 0.00008 0.00000 0.00117 0.00116 1.59483 A21 2.11577 -0.00005 0.00000 -0.00260 -0.00260 2.11317 A22 1.44525 -0.00001 0.00000 -0.00410 -0.00409 1.44116 A23 1.95204 -0.00004 0.00000 -0.00162 -0.00161 1.95042 A24 1.97731 -0.00001 0.00000 0.00359 0.00359 1.98090 A25 2.16934 -0.00009 0.00000 -0.00271 -0.00272 2.16661 A26 1.59395 -0.00002 0.00000 0.00329 0.00329 1.59724 A27 2.11400 0.00007 0.00000 -0.00001 -0.00001 2.11399 A28 1.44504 -0.00002 0.00000 0.00371 0.00372 1.44876 A29 1.95021 0.00002 0.00000 0.00087 0.00087 1.95108 A30 1.97861 0.00000 0.00000 -0.00241 -0.00240 1.97620 A31 1.27885 -0.00003 0.00000 0.00193 0.00192 1.28077 A32 1.86421 0.00008 0.00000 0.00161 0.00162 1.86583 A33 1.98468 -0.00001 0.00000 0.00291 0.00290 1.98758 A34 1.87049 -0.00001 0.00000 -0.00634 -0.00634 1.86416 A35 1.98242 0.00001 0.00000 0.00310 0.00308 1.98551 A36 2.24536 -0.00003 0.00000 -0.00161 -0.00162 2.24374 D1 0.00195 -0.00001 0.00000 -0.00422 -0.00422 -0.00227 D2 -2.96185 0.00001 0.00000 -0.00402 -0.00402 -2.96587 D3 2.96497 -0.00002 0.00000 -0.00212 -0.00212 2.96285 D4 0.00117 0.00001 0.00000 -0.00192 -0.00192 -0.00075 D5 -0.02553 -0.00001 0.00000 -0.00167 -0.00167 -0.02720 D6 3.13297 0.00000 0.00000 -0.00117 -0.00116 3.13181 D7 -2.98569 0.00000 0.00000 -0.00382 -0.00381 -2.98950 D8 0.17281 0.00001 0.00000 -0.00331 -0.00331 0.16951 D9 0.64005 0.00004 0.00000 0.00292 0.00292 0.64297 D10 -0.79456 0.00000 0.00000 0.00739 0.00738 -0.78718 D11 -2.86190 -0.00003 0.00000 0.00311 0.00311 -2.85879 D12 -2.68630 0.00003 0.00000 0.00510 0.00510 -2.68121 D13 2.16227 -0.00001 0.00000 0.00957 0.00956 2.17183 D14 0.09494 -0.00004 0.00000 0.00529 0.00529 0.10022 D15 0.02269 0.00003 0.00000 0.00785 0.00785 0.03054 D16 -3.13575 0.00002 0.00000 0.00762 0.00762 -3.12813 D17 2.98355 0.00001 0.00000 0.00802 0.00803 2.99158 D18 -0.17488 0.00000 0.00000 0.00779 0.00779 -0.16709 D19 -0.64165 0.00002 0.00000 -0.00687 -0.00687 -0.64852 D20 0.79266 -0.00001 0.00000 0.00007 0.00006 0.79272 D21 2.86115 0.00000 0.00000 -0.00057 -0.00058 2.86057 D22 2.68396 0.00004 0.00000 -0.00687 -0.00687 2.67710 D23 -2.16491 0.00002 0.00000 0.00008 0.00007 -2.16484 D24 -0.09642 0.00003 0.00000 -0.00057 -0.00057 -0.09699 D25 -0.02448 -0.00003 0.00000 -0.00548 -0.00548 -0.02996 D26 3.12150 -0.00001 0.00000 -0.00430 -0.00430 3.11720 D27 3.13469 -0.00001 0.00000 -0.00524 -0.00524 3.12945 D28 -0.00252 0.00000 0.00000 -0.00406 -0.00406 -0.00658 D29 0.00035 0.00000 0.00000 -0.00071 -0.00071 -0.00036 D30 -3.13692 0.00001 0.00000 0.00011 0.00011 -3.13680 D31 3.13772 -0.00001 0.00000 -0.00185 -0.00185 3.13587 D32 0.00045 0.00000 0.00000 -0.00102 -0.00102 -0.00057 D33 0.02500 0.00002 0.00000 0.00428 0.00428 0.02928 D34 -3.13423 0.00001 0.00000 0.00375 0.00375 -3.13048 D35 -3.12109 0.00001 0.00000 0.00343 0.00343 -3.11766 D36 0.00286 0.00000 0.00000 0.00289 0.00289 0.00576 D37 0.87995 0.00004 0.00000 -0.00374 -0.00374 0.87620 D38 2.68409 0.00001 0.00000 -0.01045 -0.01045 2.67364 D39 -1.02112 0.00004 0.00000 -0.00737 -0.00737 -1.02849 D40 -1.28798 -0.00002 0.00000 -0.00823 -0.00824 -1.29622 D41 0.51617 -0.00005 0.00000 -0.01494 -0.01495 0.50122 D42 3.09414 -0.00002 0.00000 -0.01187 -0.01187 3.08227 D43 3.06260 0.00003 0.00000 -0.00488 -0.00488 3.05772 D44 -1.41644 -0.00001 0.00000 -0.01159 -0.01159 -1.42802 D45 1.16154 0.00002 0.00000 -0.00851 -0.00851 1.15303 D46 -0.87986 0.00008 0.00000 0.00455 0.00454 -0.87532 D47 -2.67578 0.00000 0.00000 0.00084 0.00084 -2.67494 D48 1.02407 0.00005 0.00000 0.00793 0.00793 1.03200 D49 1.29155 -0.00001 0.00000 0.00115 0.00115 1.29270 D50 -0.50437 -0.00009 0.00000 -0.00256 -0.00255 -0.50693 D51 -3.08770 -0.00004 0.00000 0.00453 0.00453 -3.08317 D52 -3.06108 0.00001 0.00000 0.00357 0.00357 -3.05751 D53 1.42619 -0.00007 0.00000 -0.00014 -0.00014 1.42605 D54 -1.15714 -0.00002 0.00000 0.00695 0.00695 -1.15019 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.034783 0.001800 NO RMS Displacement 0.007999 0.001200 NO Predicted change in Energy=-1.996708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795289 -0.718804 -0.458753 2 6 0 0.805410 0.739741 -0.414121 3 6 0 1.991450 1.399182 0.117671 4 6 0 3.070252 0.689421 0.526761 5 6 0 3.060853 -0.757944 0.480882 6 6 0 1.972974 -1.426183 0.028516 7 6 0 -0.369731 -1.385916 -0.750702 8 6 0 -0.350484 1.442014 -0.665175 9 1 0 1.979473 2.488316 0.156769 10 1 0 3.967197 1.179679 0.903902 11 1 0 3.951410 -1.282694 0.825339 12 1 0 1.946886 -2.515313 -0.002450 13 1 0 -1.110112 -1.041329 -1.466191 14 1 0 -1.090663 1.152826 -1.405192 15 16 0 -1.602201 0.002018 0.727592 16 8 0 -2.944864 0.029122 0.248278 17 8 0 -1.141202 -0.037419 2.074208 18 1 0 -0.476517 -2.443935 -0.540158 19 1 0 -0.441752 2.487196 -0.391812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459263 0.000000 3 C 2.499786 1.457517 0.000000 4 C 2.851279 2.453019 1.354596 0.000000 5 C 2.453003 2.851511 2.434899 1.448122 0.000000 6 C 1.457655 2.500072 2.826832 2.434758 1.354496 7 C 1.373879 2.452073 3.753134 4.215734 3.698656 8 C 2.454494 1.375611 2.469684 3.699803 4.217876 9 H 3.473727 2.182167 1.089901 2.136052 3.436951 10 H 3.939805 3.453640 2.137736 1.089541 2.180548 11 H 3.453689 3.940029 3.396277 2.180557 1.089545 12 H 2.182162 3.473877 3.916591 3.436907 2.136089 13 H 2.179337 2.819271 4.252576 4.943966 4.611762 14 H 2.820560 2.178979 3.446625 4.610900 4.944026 15 S 2.770371 2.764839 3.903639 4.727015 4.731012 16 O 3.879179 3.874055 5.124580 6.057653 6.061535 17 O 3.260394 3.253468 3.963000 4.545243 4.551385 18 H 2.144806 3.434387 4.614450 4.851371 4.049454 19 H 3.437031 2.146976 2.713635 4.050919 4.853943 6 7 8 9 10 6 C 0.000000 7 C 2.469224 0.000000 8 C 3.755824 2.829288 0.000000 9 H 3.916605 4.620816 2.683103 0.000000 10 H 3.396136 5.303672 4.601434 2.494351 0.000000 11 H 2.137692 4.600742 5.305843 4.307673 2.463677 12 H 1.089882 2.683679 4.623586 5.006267 4.307678 13 H 3.447852 1.085739 2.717656 4.963661 6.027378 14 H 4.253548 2.719064 1.085872 3.694454 5.560088 15 S 3.912843 2.372908 2.362241 4.397261 5.695275 16 O 5.133355 3.103482 3.092162 5.505007 7.037770 17 O 3.976381 3.223930 3.212191 4.449103 5.380212 18 H 2.712788 1.084037 3.890001 5.553800 5.912908 19 H 4.617587 3.890370 1.084187 2.482594 4.777793 11 12 13 14 15 11 H 0.000000 12 H 2.494534 0.000000 13 H 5.561329 3.695999 0.000000 14 H 6.027398 4.964839 2.195089 0.000000 15 S 5.701108 4.412021 2.478590 2.476852 0.000000 16 O 7.043611 5.519622 2.729758 2.726671 1.425910 17 O 5.389349 4.470878 3.680112 3.677698 1.423885 18 H 4.776987 2.483367 1.796185 3.749953 2.976078 19 H 5.915522 5.557183 3.748531 1.796821 2.962400 16 17 18 19 16 O 0.000000 17 O 2.567419 0.000000 18 H 3.581951 3.614973 0.000000 19 H 3.566148 3.597800 4.933484 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 0.660253 -0.736509 -0.635038 2 6 0 0.654959 0.722708 -0.645446 3 6 0 1.798974 1.414626 -0.065071 4 6 0 2.855572 0.732609 0.438300 5 6 0 2.861569 -0.715473 0.447084 6 6 0 1.810526 -1.412127 -0.047527 7 6 0 -0.478007 -1.426875 -0.974603 8 6 0 -0.488581 1.402314 -0.995813 9 1 0 1.775159 2.504263 -0.068326 10 1 0 3.722403 1.246498 0.852573 11 1 0 3.732841 -1.217115 0.867023 12 1 0 1.795836 -2.501874 -0.038574 13 1 0 -1.174213 -1.117509 -1.748178 14 1 0 -1.177569 1.077472 -1.769694 15 16 0 -1.814093 0.001823 0.368673 16 8 0 -3.123657 -0.003833 -0.195445 17 8 0 -1.439544 0.017946 1.742319 18 1 0 -0.588890 -2.477373 -0.731100 19 1 0 -0.606075 2.455936 -0.768796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0077185 0.6994372 0.6527155 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6078049601 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004547 0.000644 -0.001149 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401057810814E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143224 0.000238721 -0.000039145 2 6 -0.000488009 0.000868432 -0.000095800 3 6 -0.000470577 0.000106234 -0.000137490 4 6 0.000322929 -0.000269418 0.000133174 5 6 0.000371731 0.000287893 0.000123306 6 6 -0.000491441 -0.000128437 -0.000119523 7 6 -0.000425639 -0.000191384 0.000204042 8 6 0.000793773 -0.000705476 0.000302880 9 1 0.000018167 0.000011080 -0.000084936 10 1 -0.000005216 -0.000008759 0.000043689 11 1 -0.000003043 0.000007137 0.000041385 12 1 0.000006952 -0.000009805 -0.000053985 13 1 0.000120496 0.000123539 -0.000001923 14 1 0.000029252 -0.000055085 -0.000042612 15 16 0.000080104 -0.000089499 -0.000198756 16 8 0.000019044 -0.000023279 0.000084648 17 8 0.000089328 -0.000004942 -0.000074781 18 1 -0.000105329 -0.000071833 -0.000056214 19 1 -0.000005746 -0.000085120 -0.000027960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868432 RMS 0.000253652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002174 RMS 0.000134085 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05712 0.00428 0.00525 0.00621 0.01152 Eigenvalues --- 0.01200 0.01263 0.01567 0.01895 0.02207 Eigenvalues --- 0.02293 0.02643 0.02741 0.02919 0.02955 Eigenvalues --- 0.03228 0.03524 0.03624 0.03906 0.04462 Eigenvalues --- 0.04703 0.05109 0.05185 0.06108 0.10209 Eigenvalues --- 0.10447 0.10576 0.10906 0.11428 0.11567 Eigenvalues --- 0.14985 0.15346 0.16136 0.25737 0.25769 Eigenvalues --- 0.26191 0.26323 0.27034 0.27068 0.27699 Eigenvalues --- 0.28123 0.32560 0.37877 0.40378 0.47707 Eigenvalues --- 0.50037 0.51317 0.52045 0.53548 0.54303 Eigenvalues --- 0.71452 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.59732 -0.56872 -0.21610 0.21096 0.18427 D22 A31 A22 D20 A28 1 -0.16857 0.16533 0.12729 -0.10560 0.09543 RFO step: Lambda0=6.148829314D-07 Lambda=-1.81446780D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00732762 RMS(Int)= 0.00002766 Iteration 2 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75761 0.00006 0.00000 0.00096 0.00096 2.75857 R2 2.75457 -0.00012 0.00000 -0.00064 -0.00065 2.75392 R3 2.59626 0.00025 0.00000 0.00090 0.00090 2.59716 R4 2.75431 -0.00016 0.00000 -0.00036 -0.00036 2.75395 R5 2.59953 -0.00100 0.00000 -0.00234 -0.00233 2.59719 R6 2.55981 0.00040 0.00000 0.00044 0.00044 2.56025 R7 2.05962 0.00001 0.00000 -0.00002 -0.00002 2.05960 R8 2.73655 -0.00010 0.00000 -0.00027 -0.00027 2.73629 R9 2.05893 0.00001 0.00000 -0.00001 -0.00001 2.05892 R10 2.55963 0.00045 0.00000 0.00062 0.00062 2.56025 R11 2.05894 0.00001 0.00000 -0.00002 -0.00002 2.05892 R12 2.05958 0.00001 0.00000 0.00000 0.00000 2.05958 R13 2.05175 -0.00004 0.00000 0.00041 0.00041 2.05216 R14 4.48415 -0.00032 0.00000 -0.00948 -0.00947 4.47467 R15 2.04853 0.00007 0.00000 -0.00007 -0.00007 2.04846 R16 2.05200 0.00002 0.00000 0.00000 0.00000 2.05201 R17 4.46399 -0.00007 0.00000 0.01079 0.01079 4.47478 R18 2.04882 -0.00009 0.00000 -0.00036 -0.00036 2.04846 R19 2.69458 -0.00005 0.00000 -0.00039 -0.00039 2.69418 R20 2.69075 -0.00004 0.00000 0.00007 0.00007 2.69083 A1 2.05920 0.00000 0.00000 -0.00006 -0.00006 2.05914 A2 2.09175 0.00006 0.00000 -0.00087 -0.00088 2.09087 A3 2.11824 -0.00007 0.00000 0.00042 0.00043 2.11866 A4 2.05898 0.00008 0.00000 0.00006 0.00005 2.05903 A5 2.09307 -0.00007 0.00000 -0.00183 -0.00183 2.09125 A6 2.11692 -0.00001 0.00000 0.00159 0.00160 2.11852 A7 2.11904 0.00001 0.00000 0.00002 0.00002 2.11906 A8 2.04459 -0.00002 0.00000 -0.00003 -0.00003 2.04457 A9 2.11942 0.00001 0.00000 0.00001 0.00001 2.11943 A10 2.10477 -0.00006 0.00000 0.00001 0.00001 2.10477 A11 2.12280 0.00004 0.00000 -0.00015 -0.00015 2.12265 A12 2.05561 0.00002 0.00000 0.00015 0.00015 2.05576 A13 2.10469 -0.00004 0.00000 0.00008 0.00008 2.10477 A14 2.05562 0.00001 0.00000 0.00014 0.00014 2.05576 A15 2.12287 0.00004 0.00000 -0.00022 -0.00022 2.12265 A16 2.11897 0.00001 0.00000 0.00006 0.00005 2.11902 A17 2.04442 -0.00002 0.00000 0.00017 0.00017 2.04459 A18 2.11966 0.00001 0.00000 -0.00022 -0.00022 2.11945 A19 2.17023 -0.00015 0.00000 -0.00316 -0.00317 2.16706 A20 1.59483 -0.00015 0.00000 0.00019 0.00018 1.59502 A21 2.11317 0.00016 0.00000 0.00207 0.00208 2.11525 A22 1.44116 0.00009 0.00000 0.00522 0.00523 1.44639 A23 1.95042 0.00000 0.00000 0.00001 0.00001 1.95044 A24 1.98090 0.00000 0.00000 -0.00313 -0.00313 1.97777 A25 2.16661 0.00009 0.00000 0.00017 0.00016 2.16678 A26 1.59724 0.00013 0.00000 -0.00288 -0.00288 1.59436 A27 2.11399 -0.00013 0.00000 0.00137 0.00137 2.11535 A28 1.44876 -0.00004 0.00000 -0.00244 -0.00244 1.44632 A29 1.95108 0.00003 0.00000 -0.00025 -0.00025 1.95083 A30 1.97620 -0.00005 0.00000 0.00167 0.00168 1.97788 A31 1.28077 -0.00003 0.00000 -0.00183 -0.00184 1.27893 A32 1.86583 -0.00005 0.00000 0.00233 0.00233 1.86816 A33 1.98758 0.00005 0.00000 -0.00525 -0.00526 1.98232 A34 1.86416 0.00009 0.00000 0.00811 0.00811 1.87227 A35 1.98551 -0.00008 0.00000 -0.00482 -0.00483 1.98068 A36 2.24374 0.00001 0.00000 0.00064 0.00064 2.24438 D1 -0.00227 0.00000 0.00000 0.00147 0.00146 -0.00081 D2 -2.96587 0.00002 0.00000 0.00238 0.00237 -2.96350 D3 2.96285 -0.00002 0.00000 -0.00169 -0.00170 2.96115 D4 -0.00075 0.00000 0.00000 -0.00078 -0.00079 -0.00154 D5 -0.02720 0.00003 0.00000 0.00207 0.00207 -0.02514 D6 3.13181 0.00002 0.00000 0.00172 0.00172 3.13353 D7 -2.98950 0.00004 0.00000 0.00541 0.00542 -2.98408 D8 0.16951 0.00003 0.00000 0.00507 0.00507 0.17458 D9 0.64297 -0.00004 0.00000 0.00173 0.00173 0.64469 D10 -0.78718 -0.00006 0.00000 -0.00496 -0.00497 -0.79214 D11 -2.85879 -0.00001 0.00000 -0.00201 -0.00201 -2.86080 D12 -2.68121 -0.00005 0.00000 -0.00159 -0.00160 -2.68281 D13 2.17183 -0.00007 0.00000 -0.00828 -0.00829 2.16354 D14 0.10022 -0.00002 0.00000 -0.00534 -0.00534 0.09488 D15 0.03054 -0.00003 0.00000 -0.00430 -0.00430 0.02624 D16 -3.12813 -0.00003 0.00000 -0.00437 -0.00437 -3.13250 D17 2.99158 -0.00006 0.00000 -0.00559 -0.00559 2.98599 D18 -0.16709 -0.00006 0.00000 -0.00567 -0.00567 -0.17276 D19 -0.64852 -0.00004 0.00000 0.00622 0.00622 -0.64230 D20 0.79272 0.00000 0.00000 0.00130 0.00130 0.79402 D21 2.86057 -0.00001 0.00000 0.00182 0.00182 2.86239 D22 2.67710 -0.00002 0.00000 0.00734 0.00734 2.68444 D23 -2.16484 0.00002 0.00000 0.00242 0.00242 -2.16243 D24 -0.09699 0.00001 0.00000 0.00294 0.00294 -0.09406 D25 -0.02996 0.00003 0.00000 0.00360 0.00360 -0.02636 D26 3.11720 0.00004 0.00000 0.00297 0.00297 3.12017 D27 3.12945 0.00003 0.00000 0.00367 0.00368 3.13312 D28 -0.00658 0.00003 0.00000 0.00304 0.00304 -0.00354 D29 -0.00036 -0.00001 0.00000 0.00008 0.00008 -0.00028 D30 -3.13680 0.00000 0.00000 -0.00034 -0.00034 -3.13714 D31 3.13587 -0.00001 0.00000 0.00069 0.00069 3.13656 D32 -0.00057 0.00000 0.00000 0.00027 0.00027 -0.00030 D33 0.02928 -0.00003 0.00000 -0.00293 -0.00293 0.02635 D34 -3.13048 -0.00002 0.00000 -0.00256 -0.00256 -3.13304 D35 -3.11766 -0.00004 0.00000 -0.00249 -0.00249 -3.12016 D36 0.00576 -0.00003 0.00000 -0.00213 -0.00213 0.00363 D37 0.87620 -0.00014 0.00000 0.00322 0.00322 0.87942 D38 2.67364 -0.00004 0.00000 0.01092 0.01092 2.68456 D39 -1.02849 -0.00004 0.00000 0.00837 0.00836 -1.02013 D40 -1.29622 0.00000 0.00000 0.00675 0.00675 -1.28947 D41 0.50122 0.00010 0.00000 0.01445 0.01445 0.51567 D42 3.08227 0.00010 0.00000 0.01190 0.01189 3.09416 D43 3.05772 -0.00004 0.00000 0.00465 0.00465 3.06237 D44 -1.42802 0.00006 0.00000 0.01234 0.01235 -1.41568 D45 1.15303 0.00006 0.00000 0.00979 0.00979 1.16281 D46 -0.87532 -0.00020 0.00000 -0.00444 -0.00444 -0.87976 D47 -2.67494 -0.00011 0.00000 -0.00458 -0.00458 -2.67952 D48 1.03200 -0.00014 0.00000 -0.01011 -0.01011 1.02189 D49 1.29270 -0.00012 0.00000 -0.00376 -0.00377 1.28893 D50 -0.50693 -0.00003 0.00000 -0.00390 -0.00390 -0.51083 D51 -3.08317 -0.00006 0.00000 -0.00944 -0.00943 -3.09260 D52 -3.05751 -0.00010 0.00000 -0.00499 -0.00500 -3.06250 D53 1.42605 -0.00002 0.00000 -0.00513 -0.00513 1.42092 D54 -1.15019 -0.00005 0.00000 -0.01067 -0.01067 -1.16085 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.038825 0.001800 NO RMS Displacement 0.007331 0.001200 NO Predicted change in Energy=-8.784867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794675 -0.716879 -0.462059 2 6 0 0.806328 0.742185 -0.418076 3 6 0 1.992133 1.400563 0.115039 4 6 0 3.067878 0.689529 0.530681 5 6 0 3.056554 -0.757730 0.486390 6 6 0 1.969899 -1.425117 0.028869 7 6 0 -0.372096 -1.382082 -0.753617 8 6 0 -0.348882 1.442781 -0.670193 9 1 0 1.982876 2.489865 0.149684 10 1 0 3.963702 1.179032 0.911427 11 1 0 3.944546 -1.283540 0.835794 12 1 0 1.943550 -2.514215 -0.003089 13 1 0 -1.109504 -1.034217 -1.470917 14 1 0 -1.091196 1.149540 -1.406470 15 16 0 -1.597186 -0.002122 0.730227 16 8 0 -2.944862 0.017978 0.265481 17 8 0 -1.120657 -0.043857 2.071398 18 1 0 -0.482269 -2.440156 -0.545307 19 1 0 -0.441821 2.488418 -0.399902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459773 0.000000 3 C 2.500102 1.457329 0.000000 4 C 2.851485 2.453063 1.354826 0.000000 5 C 2.453023 2.851547 2.434979 1.447981 0.000000 6 C 1.457313 2.500171 2.827082 2.434975 1.354826 7 C 1.374356 2.452301 3.753299 4.215971 3.699064 8 C 2.452586 1.374376 2.469560 3.699154 4.216270 9 H 3.474084 2.181972 1.089891 2.136257 3.437008 10 H 3.940010 3.453611 2.137848 1.089533 2.180509 11 H 3.453580 3.940071 3.396442 2.180515 1.089536 12 H 2.181967 3.474137 3.916861 3.437005 2.136261 13 H 2.178163 2.816823 4.250125 4.942490 4.611240 14 H 2.816370 2.177948 3.447451 4.611080 4.942108 15 S 2.766482 2.765768 3.902460 4.720277 4.720985 16 O 3.879880 3.881128 5.129142 6.055935 6.055372 17 O 3.246515 3.244782 3.950082 4.522774 4.524484 18 H 2.146439 3.435690 4.616259 4.853475 4.051941 19 H 3.436091 2.146517 2.715276 4.052156 4.854031 6 7 8 9 10 6 C 0.000000 7 C 2.469631 0.000000 8 C 3.753702 2.826190 0.000000 9 H 3.916867 4.621019 2.684340 0.000000 10 H 3.396433 5.303850 4.601029 2.494435 0.000000 11 H 2.137850 4.601014 5.304182 4.307839 2.463808 12 H 1.089885 2.684629 4.621481 5.006565 4.307834 13 H 3.447446 1.085956 2.712051 4.960677 6.025899 14 H 4.249630 2.711537 1.085875 3.697026 5.561071 15 S 3.903961 2.367895 2.367950 4.400440 5.687832 16 O 5.127708 3.101267 3.105586 5.514185 7.035166 17 O 3.953649 3.214327 3.212795 4.443494 5.356463 18 H 2.715347 1.083998 3.887234 5.555633 5.915003 19 H 4.616925 3.887254 1.083998 2.486202 4.779405 11 12 13 14 15 11 H 0.000000 12 H 2.494448 0.000000 13 H 5.561160 3.696762 0.000000 14 H 6.025473 4.960066 2.184784 0.000000 15 S 5.688934 4.402859 2.479535 2.479482 0.000000 16 O 7.034426 5.511869 2.736921 2.740791 1.425701 17 O 5.359087 4.449216 3.678171 3.677042 1.423925 18 H 4.779319 2.486781 1.796342 3.741432 2.968844 19 H 5.915643 5.556419 3.741902 1.796514 2.968982 16 17 18 19 16 O 0.000000 17 O 2.567662 0.000000 18 H 3.572697 3.605126 0.000000 19 H 3.579249 3.602855 4.930885 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 0.656173 -0.731208 -0.644015 2 6 0 0.656151 0.728563 -0.646344 3 6 0 1.801527 1.413103 -0.060403 4 6 0 2.852863 0.724347 0.445425 5 6 0 2.853162 -0.723633 0.447087 6 6 0 1.801965 -1.413976 -0.056860 7 6 0 -0.485573 -1.414752 -0.987583 8 6 0 -0.484853 1.411431 -0.993777 9 1 0 1.783476 2.502845 -0.061479 10 1 0 3.719596 1.232921 0.866387 11 1 0 3.720232 -1.230886 0.868954 12 1 0 1.784311 -2.503717 -0.055374 13 1 0 -1.177826 -1.095799 -1.761117 14 1 0 -1.176905 1.088980 -1.765926 15 16 0 -1.811151 0.001614 0.370238 16 8 0 -3.126539 -0.003954 -0.179623 17 8 0 -1.420886 0.006304 1.739630 18 1 0 -0.602391 -2.466544 -0.752764 19 1 0 -0.601179 2.464328 -0.763719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058507 0.7010608 0.6545439 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7122044624 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003239 -0.000742 0.000836 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400221351424E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092835 -0.000009473 0.000067229 2 6 -0.000022709 0.000083693 -0.000037556 3 6 -0.000098027 0.000056529 -0.000050195 4 6 0.000090678 -0.000042390 0.000020639 5 6 0.000095181 0.000042706 0.000019391 6 6 -0.000112082 -0.000048184 -0.000030636 7 6 -0.000001260 -0.000011688 -0.000042219 8 6 0.000010797 -0.000046830 0.000012440 9 1 -0.000005348 0.000005170 -0.000011006 10 1 0.000003857 -0.000009544 0.000015970 11 1 0.000004605 0.000008923 0.000016888 12 1 -0.000008386 -0.000005249 -0.000012965 13 1 0.000024306 0.000024178 0.000044538 14 1 0.000006433 -0.000003375 -0.000012716 15 16 0.000093048 -0.000083245 -0.000058992 16 8 0.000013239 0.000053749 0.000003834 17 8 -0.000028487 0.000002188 0.000022391 18 1 0.000017009 -0.000005843 0.000009864 19 1 0.000009980 -0.000011315 0.000023101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112082 RMS 0.000043650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121715 RMS 0.000024043 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05704 0.00468 0.00574 0.00696 0.01183 Eigenvalues --- 0.01212 0.01309 0.01579 0.01949 0.02210 Eigenvalues --- 0.02296 0.02619 0.02739 0.02831 0.02958 Eigenvalues --- 0.03268 0.03522 0.03638 0.03907 0.04466 Eigenvalues --- 0.04656 0.05112 0.05202 0.06092 0.10240 Eigenvalues --- 0.10471 0.10627 0.10907 0.11427 0.11575 Eigenvalues --- 0.14985 0.15348 0.16142 0.25743 0.25771 Eigenvalues --- 0.26197 0.26324 0.27034 0.27086 0.27700 Eigenvalues --- 0.28123 0.32610 0.38068 0.40593 0.47792 Eigenvalues --- 0.50037 0.51318 0.52111 0.53578 0.54304 Eigenvalues --- 0.71439 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D12 1 -0.59410 -0.57650 -0.21332 0.21130 0.18378 D22 A31 A22 A28 D20 1 -0.16446 0.16345 0.12727 0.09954 -0.09735 RFO step: Lambda0=4.044205223D-08 Lambda=-6.89427230D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065383 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75857 0.00003 0.00000 0.00008 0.00008 2.75865 R2 2.75392 -0.00002 0.00000 -0.00006 -0.00006 2.75386 R3 2.59716 -0.00005 0.00000 -0.00016 -0.00016 2.59700 R4 2.75395 -0.00002 0.00000 -0.00010 -0.00010 2.75385 R5 2.59719 -0.00008 0.00000 -0.00016 -0.00016 2.59703 R6 2.56025 0.00011 0.00000 0.00023 0.00023 2.56048 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 -0.00005 -0.00005 2.73624 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56025 0.00012 0.00000 0.00022 0.00022 2.56047 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05958 0.00001 0.00000 0.00001 0.00001 2.05959 R13 2.05216 -0.00004 0.00000 -0.00016 -0.00016 2.05200 R14 4.47467 -0.00005 0.00000 0.00100 0.00100 4.47568 R15 2.04846 0.00001 0.00000 0.00000 0.00000 2.04846 R16 2.05201 0.00001 0.00000 0.00005 0.00005 2.05206 R17 4.47478 -0.00003 0.00000 -0.00041 -0.00041 4.47436 R18 2.04846 -0.00001 0.00000 0.00000 0.00000 2.04846 R19 2.69418 -0.00001 0.00000 0.00003 0.00003 2.69421 R20 2.69083 0.00001 0.00000 0.00001 0.00001 2.69084 A1 2.05914 0.00001 0.00000 0.00000 0.00000 2.05914 A2 2.09087 0.00002 0.00000 0.00027 0.00027 2.09114 A3 2.11866 -0.00003 0.00000 -0.00013 -0.00013 2.11853 A4 2.05903 0.00002 0.00000 0.00005 0.00005 2.05908 A5 2.09125 -0.00001 0.00000 -0.00013 -0.00013 2.09112 A6 2.11852 -0.00001 0.00000 0.00005 0.00005 2.11857 A7 2.11906 -0.00001 0.00000 -0.00002 -0.00002 2.11904 A8 2.04457 -0.00001 0.00000 -0.00003 -0.00003 2.04453 A9 2.11943 0.00001 0.00000 0.00005 0.00005 2.11948 A10 2.10477 -0.00001 0.00000 -0.00002 -0.00002 2.10476 A11 2.12265 0.00002 0.00000 0.00008 0.00008 2.12273 A12 2.05576 -0.00001 0.00000 -0.00007 -0.00007 2.05569 A13 2.10477 -0.00001 0.00000 -0.00001 -0.00001 2.10475 A14 2.05576 -0.00001 0.00000 -0.00007 -0.00007 2.05569 A15 2.12265 0.00002 0.00000 0.00009 0.00009 2.12273 A16 2.11902 0.00000 0.00000 0.00000 0.00000 2.11902 A17 2.04459 -0.00001 0.00000 -0.00004 -0.00004 2.04455 A18 2.11945 0.00001 0.00000 0.00004 0.00004 2.11949 A19 2.16706 -0.00002 0.00000 -0.00028 -0.00028 2.16679 A20 1.59502 -0.00003 0.00000 -0.00064 -0.00064 1.59438 A21 2.11525 0.00002 0.00000 0.00012 0.00012 2.11537 A22 1.44639 0.00000 0.00000 -0.00083 -0.00083 1.44556 A23 1.95044 0.00001 0.00000 0.00054 0.00054 1.95098 A24 1.97777 0.00001 0.00000 0.00031 0.00031 1.97808 A25 2.16678 0.00001 0.00000 0.00004 0.00004 2.16682 A26 1.59436 -0.00001 0.00000 0.00014 0.00014 1.59451 A27 2.11535 -0.00001 0.00000 -0.00023 -0.00023 2.11513 A28 1.44632 0.00001 0.00000 -0.00002 -0.00002 1.44630 A29 1.95083 0.00001 0.00000 0.00021 0.00021 1.95104 A30 1.97788 0.00000 0.00000 -0.00017 -0.00017 1.97772 A31 1.27893 0.00001 0.00000 -0.00003 -0.00003 1.27890 A32 1.86816 0.00001 0.00000 0.00019 0.00019 1.86836 A33 1.98232 0.00002 0.00000 0.00057 0.00057 1.98289 A34 1.87227 -0.00003 0.00000 -0.00180 -0.00180 1.87047 A35 1.98068 0.00002 0.00000 0.00127 0.00127 1.98194 A36 2.24438 -0.00001 0.00000 -0.00017 -0.00017 2.24421 D1 -0.00081 0.00000 0.00000 0.00009 0.00009 -0.00072 D2 -2.96350 0.00001 0.00000 0.00029 0.00029 -2.96321 D3 2.96115 0.00001 0.00000 0.00095 0.00095 2.96210 D4 -0.00154 0.00002 0.00000 0.00114 0.00114 -0.00040 D5 -0.02514 0.00001 0.00000 -0.00003 -0.00003 -0.02516 D6 3.13353 0.00001 0.00000 0.00009 0.00009 3.13362 D7 -2.98408 -0.00001 0.00000 -0.00094 -0.00094 -2.98502 D8 0.17458 -0.00001 0.00000 -0.00082 -0.00082 0.17376 D9 0.64469 -0.00004 0.00000 -0.00215 -0.00215 0.64255 D10 -0.79214 -0.00002 0.00000 -0.00072 -0.00072 -0.79287 D11 -2.86080 -0.00001 0.00000 -0.00069 -0.00069 -2.86149 D12 -2.68281 -0.00002 0.00000 -0.00125 -0.00125 -2.68406 D13 2.16354 0.00000 0.00000 0.00018 0.00018 2.16372 D14 0.09488 0.00000 0.00000 0.00021 0.00021 0.09509 D15 0.02624 0.00000 0.00000 -0.00006 -0.00006 0.02619 D16 -3.13250 0.00000 0.00000 0.00002 0.00002 -3.13248 D17 2.98599 -0.00001 0.00000 -0.00028 -0.00028 2.98571 D18 -0.17276 -0.00001 0.00000 -0.00020 -0.00020 -0.17295 D19 -0.64230 -0.00001 0.00000 -0.00042 -0.00042 -0.64272 D20 0.79402 -0.00001 0.00000 -0.00036 -0.00036 0.79366 D21 2.86239 -0.00002 0.00000 -0.00054 -0.00054 2.86185 D22 2.68444 0.00000 0.00000 -0.00022 -0.00022 2.68422 D23 -2.16243 0.00000 0.00000 -0.00016 -0.00016 -2.16258 D24 -0.09406 -0.00001 0.00000 -0.00034 -0.00034 -0.09440 D25 -0.02636 0.00000 0.00000 -0.00004 -0.00004 -0.02640 D26 3.12017 0.00001 0.00000 0.00024 0.00024 3.12041 D27 3.13312 0.00000 0.00000 -0.00012 -0.00012 3.13300 D28 -0.00354 0.00001 0.00000 0.00016 0.00016 -0.00338 D29 -0.00028 0.00000 0.00000 0.00011 0.00011 -0.00017 D30 -3.13714 0.00000 0.00000 0.00029 0.00029 -3.13686 D31 3.13656 -0.00001 0.00000 -0.00016 -0.00016 3.13640 D32 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00029 D33 0.02635 -0.00001 0.00000 -0.00007 -0.00007 0.02628 D34 -3.13304 -0.00001 0.00000 -0.00020 -0.00020 -3.13324 D35 -3.12016 -0.00001 0.00000 -0.00026 -0.00026 -3.12041 D36 0.00363 -0.00001 0.00000 -0.00038 -0.00038 0.00325 D37 0.87942 0.00000 0.00000 0.00026 0.00026 0.87968 D38 2.68456 -0.00003 0.00000 -0.00173 -0.00173 2.68283 D39 -1.02013 -0.00002 0.00000 -0.00104 -0.00104 -1.02117 D40 -1.28947 0.00002 0.00000 0.00040 0.00040 -1.28906 D41 0.51567 -0.00001 0.00000 -0.00159 -0.00159 0.51408 D42 3.09416 0.00000 0.00000 -0.00089 -0.00089 3.09327 D43 3.06237 0.00001 0.00000 0.00015 0.00015 3.06252 D44 -1.41568 -0.00003 0.00000 -0.00184 -0.00184 -1.41752 D45 1.16281 -0.00002 0.00000 -0.00115 -0.00115 1.16167 D46 -0.87976 -0.00001 0.00000 -0.00005 -0.00005 -0.87981 D47 -2.67952 -0.00003 0.00000 -0.00068 -0.00068 -2.68020 D48 1.02189 0.00000 0.00000 0.00035 0.00035 1.02224 D49 1.28893 -0.00001 0.00000 -0.00003 -0.00003 1.28891 D50 -0.51083 -0.00003 0.00000 -0.00065 -0.00065 -0.51148 D51 -3.09260 0.00001 0.00000 0.00038 0.00038 -3.09223 D52 -3.06250 0.00001 0.00000 0.00018 0.00018 -3.06232 D53 1.42092 -0.00001 0.00000 -0.00044 -0.00044 1.42048 D54 -1.16085 0.00002 0.00000 0.00059 0.00059 -1.16027 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003884 0.001800 NO RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-3.245049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794564 -0.716969 -0.461769 2 6 0 0.806268 0.742145 -0.418096 3 6 0 1.992130 1.400639 0.114605 4 6 0 3.068031 0.689630 0.530286 5 6 0 3.056630 -0.757615 0.486431 6 6 0 1.969794 -1.425125 0.029165 7 6 0 -0.371780 -1.382457 -0.753995 8 6 0 -0.349042 1.442520 -0.669907 9 1 0 1.982825 2.489949 0.149006 10 1 0 3.963889 1.179131 0.910958 11 1 0 3.944595 -1.283302 0.836085 12 1 0 1.943402 -2.514231 -0.002659 13 1 0 -1.109400 -1.033764 -1.470547 14 1 0 -1.091482 1.149262 -1.406090 15 16 0 -1.596967 -0.002368 0.730497 16 8 0 -2.944238 0.020033 0.264636 17 8 0 -1.121836 -0.044952 2.072145 18 1 0 -0.481785 -2.440629 -0.546101 19 1 0 -0.441930 2.488079 -0.399288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459815 0.000000 3 C 2.500127 1.457276 0.000000 4 C 2.851552 2.453113 1.354950 0.000000 5 C 2.453095 2.851592 2.435052 1.447955 0.000000 6 C 1.457280 2.500179 2.827144 2.435044 1.354944 7 C 1.374274 2.452459 3.753420 4.216068 3.699064 8 C 2.452458 1.374291 2.469474 3.699149 4.216197 9 H 3.474095 2.181906 1.089893 2.136398 3.437090 10 H 3.940075 3.453681 2.138008 1.089533 2.180442 11 H 3.453672 3.940115 3.396497 2.180444 1.089535 12 H 2.181917 3.474140 3.916930 3.437085 2.136395 13 H 2.177859 2.816254 4.249531 4.942100 4.611055 14 H 2.816334 2.177919 3.447371 4.611114 4.942130 15 S 2.766148 2.765701 3.902482 4.720292 4.720797 16 O 3.879366 3.879931 5.127993 6.055272 6.055109 17 O 3.247294 3.246291 3.952022 4.524591 4.525699 18 H 2.146435 3.435916 4.616506 4.853692 4.052041 19 H 3.435863 2.146307 2.715006 4.051957 4.853756 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753544 2.826319 0.000000 9 H 3.916930 4.621158 2.684275 0.000000 10 H 3.396487 5.303944 4.601074 2.494680 0.000000 11 H 2.138007 4.601008 5.304096 4.307904 2.463646 12 H 1.089890 2.684304 4.621299 5.006633 4.307898 13 H 3.447279 1.085871 2.711300 4.959976 6.025506 14 H 4.249570 2.711605 1.085902 3.696908 5.561149 15 S 3.903573 2.368427 2.367731 4.400532 5.687848 16 O 5.127537 3.101956 3.103527 5.512695 7.034448 17 O 3.954342 3.215365 3.213819 4.445571 5.358295 18 H 2.715219 1.083997 3.887390 5.555905 5.915209 19 H 4.616617 3.887388 1.084000 2.485974 4.779260 11 12 13 14 15 11 H 0.000000 12 H 2.494685 0.000000 13 H 5.561087 3.696766 0.000000 14 H 6.025512 4.959973 2.184051 0.000000 15 S 5.688659 4.402407 2.479131 2.479269 0.000000 16 O 7.034291 5.512075 2.736417 2.738465 1.425717 17 O 5.360044 4.449476 3.678121 3.677661 1.423932 18 H 4.779402 2.486418 1.796600 3.741475 2.969588 19 H 5.915324 5.556098 3.741188 1.796663 2.968644 16 17 18 19 16 O 0.000000 17 O 2.567579 0.000000 18 H 3.574330 3.606127 0.000000 19 H 3.576813 3.603678 4.931055 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 0.656178 -0.730892 -0.644077 2 6 0 0.656052 0.728922 -0.645971 3 6 0 1.801389 1.413404 -0.060017 4 6 0 2.852926 0.724543 0.445582 5 6 0 2.853291 -0.723411 0.446937 6 6 0 1.802016 -1.413739 -0.057187 7 6 0 -0.484992 -1.414699 -0.988702 8 6 0 -0.485128 1.411617 -0.992828 9 1 0 1.783175 2.503144 -0.060785 10 1 0 3.719607 1.233001 0.866790 11 1 0 3.720350 -1.230644 0.868849 12 1 0 1.784441 -2.503487 -0.056125 13 1 0 -1.177495 -1.094586 -1.761414 14 1 0 -1.177220 1.089462 -1.765102 15 16 0 -1.810971 0.000966 0.370386 16 8 0 -3.125860 -0.002210 -0.180727 17 8 0 -1.422221 0.004160 1.740220 18 1 0 -0.601506 -2.466734 -0.754827 19 1 0 -0.601565 2.464316 -0.761910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054822 0.7010444 0.6545595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7089875922 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000288 0.000051 -0.000035 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400184433897E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021895 -0.000037961 -0.000015561 2 6 -0.000009862 0.000014043 -0.000000134 3 6 0.000042921 -0.000005879 0.000014879 4 6 -0.000033690 0.000037850 -0.000004377 5 6 -0.000025225 -0.000034034 -0.000018583 6 6 0.000042451 0.000007843 0.000028065 7 6 0.000011306 0.000014206 0.000008574 8 6 0.000001662 0.000016995 -0.000006981 9 1 0.000007480 -0.000000385 -0.000010127 10 1 -0.000002568 0.000001683 0.000001446 11 1 -0.000003091 -0.000001300 0.000003217 12 1 0.000001272 0.000001121 -0.000001672 13 1 -0.000011501 -0.000012035 -0.000009528 14 1 0.000003462 0.000006747 -0.000001726 15 16 -0.000005731 -0.000047906 0.000017390 16 8 0.000003665 0.000028050 0.000000231 17 8 -0.000000266 0.000002146 -0.000001592 18 1 0.000008084 0.000004609 -0.000003483 19 1 -0.000008475 0.000004203 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047906 RMS 0.000017233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038776 RMS 0.000008836 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05594 0.00521 0.00602 0.00753 0.00885 Eigenvalues --- 0.01202 0.01233 0.01585 0.01959 0.02142 Eigenvalues --- 0.02282 0.02606 0.02738 0.02796 0.02958 Eigenvalues --- 0.03297 0.03488 0.03604 0.03883 0.04452 Eigenvalues --- 0.04616 0.05118 0.05223 0.06082 0.10225 Eigenvalues --- 0.10491 0.10728 0.10907 0.11428 0.11589 Eigenvalues --- 0.14989 0.15350 0.16156 0.25755 0.25777 Eigenvalues --- 0.26204 0.26325 0.27035 0.27099 0.27701 Eigenvalues --- 0.28123 0.32708 0.38204 0.40714 0.48038 Eigenvalues --- 0.50038 0.51320 0.52162 0.53604 0.54305 Eigenvalues --- 0.71503 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59756 -0.57068 0.22469 -0.20821 0.19161 A31 D22 A22 D20 A28 1 0.16170 -0.15710 0.13295 -0.09830 0.09302 RFO step: Lambda0=3.341794678D-09 Lambda=-1.93633355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059341 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75865 0.00003 0.00000 0.00003 0.00003 2.75868 R2 2.75386 0.00002 0.00000 0.00005 0.00005 2.75391 R3 2.59700 -0.00001 0.00000 -0.00003 -0.00003 2.59697 R4 2.75385 0.00002 0.00000 0.00005 0.00005 2.75391 R5 2.59703 0.00001 0.00000 0.00002 0.00002 2.59706 R6 2.56048 -0.00004 0.00000 -0.00009 -0.00009 2.56040 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73624 0.00002 0.00000 0.00005 0.00005 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56047 -0.00003 0.00000 -0.00007 -0.00007 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05200 0.00001 0.00000 0.00003 0.00003 2.05202 R14 4.47568 0.00001 0.00000 -0.00043 -0.00043 4.47524 R15 2.04846 -0.00001 0.00000 0.00003 0.00003 2.04848 R16 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R17 4.47436 0.00002 0.00000 0.00042 0.00042 4.47479 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04848 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 -0.00002 -0.00002 2.69082 A1 2.05914 -0.00001 0.00000 -0.00004 -0.00004 2.05910 A2 2.09114 0.00000 0.00000 0.00005 0.00005 2.09120 A3 2.11853 0.00001 0.00000 -0.00005 -0.00005 2.11849 A4 2.05908 0.00000 0.00000 -0.00001 -0.00001 2.05907 A5 2.09112 0.00001 0.00000 0.00011 0.00011 2.09123 A6 2.11857 0.00000 0.00000 -0.00010 -0.00010 2.11846 A7 2.11904 0.00000 0.00000 0.00003 0.00003 2.11907 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A9 2.11948 0.00000 0.00000 -0.00002 -0.00002 2.11946 A10 2.10476 0.00001 0.00000 0.00000 0.00000 2.10476 A11 2.12273 -0.00001 0.00000 0.00000 0.00000 2.12273 A12 2.05569 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10475 0.00001 0.00000 0.00000 0.00000 2.10475 A14 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 A15 2.12273 -0.00001 0.00000 0.00000 0.00000 2.12274 A16 2.11902 0.00000 0.00000 0.00004 0.00004 2.11905 A17 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04452 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16679 0.00001 0.00000 0.00027 0.00027 2.16706 A20 1.59438 -0.00001 0.00000 -0.00005 -0.00005 1.59433 A21 2.11537 0.00000 0.00000 -0.00023 -0.00023 2.11514 A22 1.44556 0.00001 0.00000 0.00026 0.00026 1.44583 A23 1.95098 -0.00001 0.00000 -0.00006 -0.00006 1.95091 A24 1.97808 0.00000 0.00000 -0.00004 -0.00004 1.97804 A25 2.16682 0.00000 0.00000 0.00011 0.00011 2.16693 A26 1.59451 -0.00001 0.00000 -0.00012 -0.00012 1.59439 A27 2.11513 0.00000 0.00000 0.00005 0.00005 2.11518 A28 1.44630 0.00001 0.00000 -0.00010 -0.00010 1.44619 A29 1.95104 -0.00001 0.00000 -0.00014 -0.00014 1.95090 A30 1.97772 0.00001 0.00000 0.00017 0.00017 1.97789 A31 1.27890 0.00001 0.00000 0.00011 0.00011 1.27901 A32 1.86836 0.00001 0.00000 0.00062 0.00062 1.86897 A33 1.98289 0.00000 0.00000 -0.00036 -0.00036 1.98253 A34 1.87047 -0.00001 0.00000 -0.00116 -0.00116 1.86931 A35 1.98194 0.00000 0.00000 0.00068 0.00068 1.98262 A36 2.24421 0.00000 0.00000 0.00009 0.00009 2.24431 D1 -0.00072 0.00000 0.00000 0.00059 0.00059 -0.00013 D2 -2.96321 0.00001 0.00000 0.00059 0.00059 -2.96261 D3 2.96210 0.00000 0.00000 0.00038 0.00038 2.96248 D4 -0.00040 0.00000 0.00000 0.00039 0.00039 -0.00001 D5 -0.02516 0.00000 0.00000 -0.00013 -0.00013 -0.02530 D6 3.13362 0.00000 0.00000 -0.00008 -0.00008 3.13354 D7 -2.98502 0.00000 0.00000 0.00007 0.00007 -2.98496 D8 0.17376 0.00000 0.00000 0.00012 0.00012 0.17388 D9 0.64255 0.00000 0.00000 -0.00002 -0.00002 0.64253 D10 -0.79287 0.00000 0.00000 -0.00029 -0.00029 -0.79315 D11 -2.86149 0.00000 0.00000 -0.00012 -0.00012 -2.86162 D12 -2.68406 0.00000 0.00000 -0.00023 -0.00023 -2.68428 D13 2.16372 -0.00001 0.00000 -0.00050 -0.00050 2.16322 D14 0.09509 -0.00001 0.00000 -0.00033 -0.00033 0.09476 D15 0.02619 -0.00001 0.00000 -0.00076 -0.00076 0.02542 D16 -3.13248 -0.00001 0.00000 -0.00079 -0.00079 -3.13327 D17 2.98571 -0.00001 0.00000 -0.00075 -0.00075 2.98497 D18 -0.17295 -0.00001 0.00000 -0.00078 -0.00078 -0.17373 D19 -0.64272 0.00000 0.00000 -0.00018 -0.00018 -0.64290 D20 0.79366 0.00000 0.00000 -0.00039 -0.00039 0.79327 D21 2.86185 -0.00001 0.00000 -0.00025 -0.00025 2.86160 D22 2.68422 0.00000 0.00000 -0.00018 -0.00018 2.68404 D23 -2.16258 0.00000 0.00000 -0.00040 -0.00040 -2.16298 D24 -0.09440 0.00000 0.00000 -0.00025 -0.00025 -0.09465 D25 -0.02640 0.00000 0.00000 0.00046 0.00046 -0.02595 D26 3.12041 0.00000 0.00000 0.00044 0.00044 3.12084 D27 3.13300 0.00000 0.00000 0.00049 0.00049 3.13348 D28 -0.00338 0.00000 0.00000 0.00047 0.00047 -0.00291 D29 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D30 -3.13686 0.00000 0.00000 0.00012 0.00012 -3.13674 D31 3.13640 0.00000 0.00000 0.00005 0.00005 3.13645 D32 -0.00029 0.00000 0.00000 0.00014 0.00014 -0.00015 D33 0.02628 0.00000 0.00000 -0.00019 -0.00019 0.02609 D34 -3.13324 0.00000 0.00000 -0.00025 -0.00025 -3.13349 D35 -3.12041 0.00000 0.00000 -0.00028 -0.00028 -3.12069 D36 0.00325 0.00000 0.00000 -0.00033 -0.00033 0.00292 D37 0.87968 0.00001 0.00000 0.00001 0.00001 0.87969 D38 2.68283 -0.00001 0.00000 -0.00135 -0.00135 2.68148 D39 -1.02117 0.00000 0.00000 -0.00084 -0.00084 -1.02201 D40 -1.28906 0.00000 0.00000 -0.00025 -0.00025 -1.28932 D41 0.51408 -0.00001 0.00000 -0.00161 -0.00161 0.51247 D42 3.09327 0.00000 0.00000 -0.00110 -0.00110 3.09217 D43 3.06252 0.00000 0.00000 -0.00029 -0.00029 3.06223 D44 -1.41752 -0.00001 0.00000 -0.00165 -0.00165 -1.41917 D45 1.16167 0.00000 0.00000 -0.00114 -0.00114 1.16053 D46 -0.87981 0.00000 0.00000 0.00015 0.00015 -0.87966 D47 -2.68020 -0.00001 0.00000 -0.00082 -0.00082 -2.68101 D48 1.02224 0.00000 0.00000 -0.00032 -0.00032 1.02192 D49 1.28891 0.00000 0.00000 0.00029 0.00029 1.28919 D50 -0.51148 -0.00001 0.00000 -0.00068 -0.00068 -0.51216 D51 -3.09223 0.00000 0.00000 -0.00018 -0.00018 -3.09241 D52 -3.06232 0.00000 0.00000 0.00010 0.00010 -3.06222 D53 1.42048 -0.00001 0.00000 -0.00087 -0.00087 1.41961 D54 -1.16027 0.00000 0.00000 -0.00037 -0.00037 -1.16064 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003678 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-9.514677D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794535 -0.716938 -0.461902 2 6 0 0.806232 0.742194 -0.418269 3 6 0 1.992287 1.400725 0.114035 4 6 0 3.067972 0.689748 0.530184 5 6 0 3.056428 -0.757536 0.486747 6 6 0 1.969683 -1.425042 0.029377 7 6 0 -0.371744 -1.382497 -0.754160 8 6 0 -0.349112 1.442680 -0.669690 9 1 0 1.983276 2.490062 0.147705 10 1 0 3.963793 1.179262 0.910924 11 1 0 3.944205 -1.283214 0.836884 12 1 0 1.943274 -2.514152 -0.002347 13 1 0 -1.109527 -1.034097 -1.470707 14 1 0 -1.091811 1.149679 -1.405694 15 16 0 -1.596753 -0.002931 0.730599 16 8 0 -2.943913 0.021448 0.264521 17 8 0 -1.121784 -0.046898 2.072247 18 1 0 -0.481430 -2.440711 -0.546238 19 1 0 -0.441945 2.488195 -0.398854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459832 0.000000 3 C 2.500162 1.457305 0.000000 4 C 2.851581 2.453118 1.354905 0.000000 5 C 2.453108 2.851601 2.435036 1.447982 0.000000 6 C 1.457305 2.500184 2.827125 2.435033 1.354905 7 C 1.374260 2.452501 3.753495 4.216086 3.699025 8 C 2.452561 1.374304 2.469440 3.699063 4.216159 9 H 3.474129 2.181926 1.089895 2.136349 3.437077 10 H 3.940104 3.453691 2.137969 1.089533 2.180464 11 H 3.453684 3.940123 3.396472 2.180465 1.089533 12 H 2.181919 3.474140 3.916913 3.437079 2.136358 13 H 2.178011 2.816552 4.249825 4.942338 4.611214 14 H 2.816613 2.177985 3.447356 4.611178 4.942336 15 S 2.765886 2.765763 3.902769 4.720130 4.720273 16 O 3.879291 3.879338 5.127487 6.054748 6.054774 17 O 3.247021 3.246934 3.953182 4.524894 4.525071 18 H 2.146297 3.435889 4.616477 4.853526 4.051737 19 H 3.435948 2.146355 2.714983 4.051795 4.853625 6 7 8 9 10 6 C 0.000000 7 C 2.469416 0.000000 8 C 3.753576 2.826530 0.000000 9 H 3.916915 4.621275 2.684246 0.000000 10 H 3.396469 5.303960 4.600965 2.494624 0.000000 11 H 2.137972 4.600945 5.304040 4.307879 2.463667 12 H 1.089892 2.684246 4.621353 5.006623 4.307884 13 H 3.447408 1.085885 2.711879 4.960280 6.025753 14 H 4.249866 2.711993 1.085888 3.696733 5.561180 15 S 3.903021 2.368197 2.367954 4.401293 5.687685 16 O 5.127480 3.102391 3.102523 5.512250 7.033831 17 O 3.953450 3.214804 3.214667 4.447632 5.358660 18 H 2.714934 1.084011 3.887605 5.555974 5.915026 19 H 4.616574 3.887599 1.084007 2.486047 4.779054 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 5.561227 3.696787 0.000000 14 H 6.025743 4.960321 2.184816 0.000000 15 S 5.687938 4.401731 2.479202 2.479359 0.000000 16 O 7.033912 5.512267 2.736817 2.737299 1.425716 17 O 5.358997 4.448131 3.677939 3.678147 1.423920 18 H 4.779024 2.486041 1.796583 3.741942 2.969348 19 H 5.915141 5.556075 3.741801 1.796574 2.968999 16 17 18 19 16 O 0.000000 17 O 2.567625 0.000000 18 H 3.575385 3.605115 0.000000 19 H 3.575577 3.604888 4.931267 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 0.656076 -0.730054 -0.645044 2 6 0 0.656020 0.729778 -0.645306 3 6 0 1.801605 1.413554 -0.058942 4 6 0 2.852857 0.724106 0.446327 5 6 0 2.852979 -0.723876 0.446432 6 6 0 1.801770 -1.413571 -0.058590 7 6 0 -0.485059 -1.413479 -0.990488 8 6 0 -0.485181 1.413051 -0.991007 9 1 0 1.783787 2.503303 -0.059174 10 1 0 3.719519 1.232051 0.868192 11 1 0 3.719790 -1.231615 0.868240 12 1 0 1.784116 -2.503320 -0.058678 13 1 0 -1.177700 -1.092739 -1.762835 14 1 0 -1.177554 1.092076 -1.763501 15 16 0 -1.810813 0.000182 0.370503 16 8 0 -3.125585 -0.000324 -0.180895 17 8 0 -1.422229 0.000403 1.740375 18 1 0 -0.601312 -2.465813 -0.757770 19 1 0 -0.601525 2.465454 -0.758662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052506 0.7010997 0.6546159 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7101461419 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000657 -0.000002 0.000019 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174952273E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012107 -0.000004537 -0.000017079 2 6 -0.000020919 0.000032275 -0.000008629 3 6 0.000000238 0.000010498 0.000006784 4 6 0.000001154 0.000003096 0.000006300 5 6 -0.000002031 -0.000004866 0.000008855 6 6 0.000010149 -0.000007927 -0.000002318 7 6 0.000002073 -0.000010859 0.000003285 8 6 0.000034489 -0.000008578 -0.000003590 9 1 -0.000000266 0.000000025 -0.000001322 10 1 0.000003073 0.000000121 -0.000005230 11 1 0.000001709 -0.000000013 -0.000001993 12 1 -0.000000840 -0.000000899 0.000002379 13 1 0.000007152 0.000000956 -0.000003955 14 1 -0.000000558 -0.000006284 0.000003522 15 16 -0.000018936 -0.000012971 0.000006363 16 8 -0.000002030 0.000005959 0.000006435 17 8 0.000002443 0.000004192 0.000003559 18 1 -0.000004337 0.000000151 -0.000003601 19 1 -0.000000455 -0.000000338 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034489 RMS 0.000009172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029660 RMS 0.000004782 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05507 0.00460 0.00642 0.00654 0.00791 Eigenvalues --- 0.01217 0.01248 0.01593 0.01965 0.02193 Eigenvalues --- 0.02279 0.02591 0.02727 0.02755 0.02960 Eigenvalues --- 0.03259 0.03488 0.03597 0.03888 0.04465 Eigenvalues --- 0.04578 0.05121 0.05232 0.06078 0.10257 Eigenvalues --- 0.10500 0.10780 0.10908 0.11429 0.11598 Eigenvalues --- 0.14990 0.15350 0.16163 0.25756 0.25779 Eigenvalues --- 0.26207 0.26325 0.27036 0.27108 0.27701 Eigenvalues --- 0.28123 0.32788 0.38297 0.40856 0.48242 Eigenvalues --- 0.50039 0.51323 0.52205 0.53622 0.54307 Eigenvalues --- 0.71598 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.58911 -0.57869 0.23089 -0.20431 0.19822 A31 D22 A22 D20 A28 1 0.15969 -0.15444 0.13214 -0.09283 0.09269 RFO step: Lambda0=7.098790004D-09 Lambda=-2.83025403D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017393 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00002 0.00000 0.00001 0.00001 2.75869 R2 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R3 2.59697 0.00000 0.00000 0.00007 0.00007 2.59704 R4 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75390 R5 2.59706 -0.00003 0.00000 -0.00005 -0.00005 2.59701 R6 2.56040 0.00001 0.00000 0.00002 0.00002 2.56042 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73629 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00002 0.00002 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47524 0.00001 0.00000 -0.00025 -0.00025 4.47499 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R17 4.47479 0.00001 0.00000 -0.00003 -0.00003 4.47476 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69082 0.00000 0.00000 0.00002 0.00002 2.69084 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 A2 2.09120 0.00000 0.00000 0.00000 0.00000 2.09119 A3 2.11849 0.00000 0.00000 0.00000 0.00000 2.11849 A4 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A5 2.09123 0.00000 0.00000 -0.00010 -0.00010 2.09113 A6 2.11846 0.00000 0.00000 0.00005 0.00005 2.11852 A7 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11946 0.00000 0.00000 0.00003 0.00003 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11905 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04452 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A19 2.16706 -0.00001 0.00000 -0.00013 -0.00013 2.16693 A20 1.59433 0.00000 0.00000 0.00003 0.00003 1.59436 A21 2.11514 0.00001 0.00000 0.00007 0.00007 2.11521 A22 1.44583 0.00000 0.00000 0.00027 0.00027 1.44610 A23 1.95091 0.00000 0.00000 -0.00002 -0.00002 1.95090 A24 1.97804 0.00000 0.00000 -0.00010 -0.00010 1.97793 A25 2.16693 0.00000 0.00000 -0.00007 -0.00007 2.16687 A26 1.59439 0.00001 0.00000 0.00006 0.00006 1.59444 A27 2.11518 0.00000 0.00000 0.00003 0.00003 2.11521 A28 1.44619 -0.00001 0.00000 -0.00001 -0.00001 1.44618 A29 1.95090 0.00000 0.00000 0.00003 0.00003 1.95093 A30 1.97789 0.00000 0.00000 -0.00007 -0.00007 1.97782 A31 1.27901 0.00000 0.00000 -0.00001 -0.00001 1.27900 A32 1.86897 0.00000 0.00000 0.00044 0.00044 1.86941 A33 1.98253 0.00000 0.00000 -0.00024 -0.00024 1.98230 A34 1.86931 0.00000 0.00000 0.00006 0.00006 1.86937 A35 1.98262 0.00000 0.00000 -0.00009 -0.00009 1.98254 A36 2.24431 0.00000 0.00000 -0.00010 -0.00010 2.24420 D1 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008 D2 -2.96261 0.00000 0.00000 0.00014 0.00014 -2.96247 D3 2.96248 0.00000 0.00000 -0.00005 -0.00005 2.96242 D4 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D5 -0.02530 0.00000 0.00000 -0.00001 -0.00001 -0.02531 D6 3.13354 0.00000 0.00000 -0.00007 -0.00007 3.13347 D7 -2.98496 0.00000 0.00000 0.00010 0.00010 -2.98486 D8 0.17388 0.00000 0.00000 0.00003 0.00003 0.17391 D9 0.64253 0.00000 0.00000 0.00029 0.00029 0.64282 D10 -0.79315 0.00000 0.00000 -0.00006 -0.00006 -0.79321 D11 -2.86162 0.00000 0.00000 0.00003 0.00003 -2.86159 D12 -2.68428 0.00000 0.00000 0.00018 0.00018 -2.68410 D13 2.16322 0.00000 0.00000 -0.00017 -0.00017 2.16305 D14 0.09476 0.00000 0.00000 -0.00008 -0.00008 0.09468 D15 0.02542 0.00000 0.00000 -0.00001 -0.00001 0.02541 D16 -3.13327 0.00000 0.00000 -0.00005 -0.00005 -3.13333 D17 2.98497 0.00000 0.00000 -0.00013 -0.00013 2.98484 D18 -0.17373 0.00000 0.00000 -0.00017 -0.00017 -0.17390 D19 -0.64290 0.00000 0.00000 -0.00007 -0.00007 -0.64297 D20 0.79327 0.00000 0.00000 -0.00004 -0.00004 0.79322 D21 2.86160 0.00000 0.00000 -0.00008 -0.00008 2.86152 D22 2.68404 0.00000 0.00000 0.00003 0.00003 2.68407 D23 -2.16298 0.00000 0.00000 0.00006 0.00006 -2.16292 D24 -0.09465 0.00000 0.00000 0.00002 0.00002 -0.09463 D25 -0.02595 0.00000 0.00000 -0.00006 -0.00006 -0.02600 D26 3.12084 0.00000 0.00000 -0.00015 -0.00015 3.12069 D27 3.13348 0.00000 0.00000 -0.00002 -0.00002 3.13347 D28 -0.00291 0.00000 0.00000 -0.00011 -0.00011 -0.00302 D29 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D30 -3.13674 0.00000 0.00000 0.00001 0.00001 -3.13674 D31 3.13645 0.00000 0.00000 0.00019 0.00019 3.13664 D32 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D33 0.02609 0.00000 0.00000 -0.00006 -0.00006 0.02603 D34 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12069 0.00000 0.00000 0.00003 0.00003 -3.12066 D36 0.00292 0.00000 0.00000 0.00010 0.00010 0.00302 D37 0.87969 -0.00001 0.00000 0.00001 0.00001 0.87971 D38 2.68148 0.00000 0.00000 -0.00003 -0.00003 2.68145 D39 -1.02201 0.00000 0.00000 0.00007 0.00007 -1.02193 D40 -1.28932 0.00000 0.00000 0.00016 0.00016 -1.28915 D41 0.51247 0.00000 0.00000 0.00012 0.00012 0.51259 D42 3.09217 0.00001 0.00000 0.00022 0.00022 3.09239 D43 3.06223 0.00000 0.00000 0.00007 0.00007 3.06230 D44 -1.41917 0.00000 0.00000 0.00003 0.00003 -1.41914 D45 1.16053 0.00000 0.00000 0.00013 0.00013 1.16066 D46 -0.87966 0.00000 0.00000 -0.00006 -0.00006 -0.87973 D47 -2.68101 -0.00001 0.00000 -0.00051 -0.00051 -2.68153 D48 1.02192 0.00000 0.00000 -0.00031 -0.00031 1.02161 D49 1.28919 0.00000 0.00000 -0.00014 -0.00014 1.28906 D50 -0.51216 -0.00001 0.00000 -0.00059 -0.00059 -0.51274 D51 -3.09241 0.00000 0.00000 -0.00039 -0.00039 -3.09279 D52 -3.06222 0.00000 0.00000 -0.00011 -0.00011 -3.06233 D53 1.41961 0.00000 0.00000 -0.00056 -0.00056 1.41906 D54 -1.16064 0.00000 0.00000 -0.00036 -0.00036 -1.16099 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.060190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9779 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8167 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3803 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9761 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8186 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4137 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4363 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5937 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7821 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5934 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7821 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4129 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1422 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4373 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1632 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3484 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1887 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8398 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7791 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.3333 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1562 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3516 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1908 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8607 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7782 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3248 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.282 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.0842 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5908 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1035 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5959 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5893 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0073 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7452 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7375 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4494 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5386 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0255 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9625 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8141 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4444 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9585 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7982 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9433 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4291 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4566 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5234 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.026 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.954 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8355 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4509 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9576 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.784 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9296 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4228 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4867 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8111 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5354 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1668 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.008 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.722 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7053 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0086 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4948 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5358 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8024 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1671 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4026 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.6374 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5568 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8724 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3624 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1682 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4527 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -81.3124 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 66.4934 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.401 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6106 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5519 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8653 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3443 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1818 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4525 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 81.3379 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -66.4996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794535 -0.716938 -0.461902 2 6 0 0.806232 0.742194 -0.418269 3 6 0 1.992287 1.400725 0.114035 4 6 0 3.067972 0.689748 0.530184 5 6 0 3.056428 -0.757536 0.486747 6 6 0 1.969683 -1.425042 0.029377 7 6 0 -0.371744 -1.382497 -0.754160 8 6 0 -0.349112 1.442680 -0.669690 9 1 0 1.983276 2.490062 0.147705 10 1 0 3.963793 1.179262 0.910924 11 1 0 3.944205 -1.283214 0.836884 12 1 0 1.943274 -2.514152 -0.002347 13 1 0 -1.109527 -1.034097 -1.470707 14 1 0 -1.091811 1.149679 -1.405694 15 16 0 -1.596753 -0.002931 0.730599 16 8 0 -2.943913 0.021448 0.264521 17 8 0 -1.121784 -0.046898 2.072247 18 1 0 -0.481430 -2.440711 -0.546238 19 1 0 -0.441945 2.488195 -0.398854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459832 0.000000 3 C 2.500162 1.457305 0.000000 4 C 2.851581 2.453118 1.354905 0.000000 5 C 2.453108 2.851601 2.435036 1.447982 0.000000 6 C 1.457305 2.500184 2.827125 2.435033 1.354905 7 C 1.374260 2.452501 3.753495 4.216086 3.699025 8 C 2.452561 1.374304 2.469440 3.699063 4.216159 9 H 3.474129 2.181926 1.089895 2.136349 3.437077 10 H 3.940104 3.453691 2.137969 1.089533 2.180464 11 H 3.453684 3.940123 3.396472 2.180465 1.089533 12 H 2.181919 3.474140 3.916913 3.437079 2.136358 13 H 2.178011 2.816552 4.249825 4.942338 4.611214 14 H 2.816613 2.177985 3.447356 4.611178 4.942336 15 S 2.765886 2.765763 3.902769 4.720130 4.720273 16 O 3.879291 3.879338 5.127487 6.054748 6.054774 17 O 3.247021 3.246934 3.953182 4.524894 4.525071 18 H 2.146297 3.435889 4.616477 4.853526 4.051737 19 H 3.435948 2.146355 2.714983 4.051795 4.853625 6 7 8 9 10 6 C 0.000000 7 C 2.469416 0.000000 8 C 3.753576 2.826530 0.000000 9 H 3.916915 4.621275 2.684246 0.000000 10 H 3.396469 5.303960 4.600965 2.494624 0.000000 11 H 2.137972 4.600945 5.304040 4.307879 2.463667 12 H 1.089892 2.684246 4.621353 5.006623 4.307884 13 H 3.447408 1.085885 2.711879 4.960280 6.025753 14 H 4.249866 2.711993 1.085888 3.696733 5.561180 15 S 3.903021 2.368197 2.367954 4.401293 5.687685 16 O 5.127480 3.102391 3.102523 5.512250 7.033831 17 O 3.953450 3.214804 3.214667 4.447632 5.358660 18 H 2.714934 1.084011 3.887605 5.555974 5.915026 19 H 4.616574 3.887599 1.084007 2.486047 4.779054 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 5.561227 3.696787 0.000000 14 H 6.025743 4.960321 2.184816 0.000000 15 S 5.687938 4.401731 2.479202 2.479359 0.000000 16 O 7.033912 5.512267 2.736817 2.737299 1.425716 17 O 5.358997 4.448131 3.677939 3.678147 1.423920 18 H 4.779024 2.486041 1.796583 3.741942 2.969348 19 H 5.915141 5.556075 3.741801 1.796574 2.968999 16 17 18 19 16 O 0.000000 17 O 2.567625 0.000000 18 H 3.575385 3.605115 0.000000 19 H 3.575577 3.604888 4.931267 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 0.656076 -0.730054 -0.645044 2 6 0 0.656020 0.729778 -0.645306 3 6 0 1.801605 1.413554 -0.058942 4 6 0 2.852857 0.724106 0.446327 5 6 0 2.852979 -0.723876 0.446432 6 6 0 1.801770 -1.413571 -0.058590 7 6 0 -0.485059 -1.413479 -0.990488 8 6 0 -0.485181 1.413051 -0.991007 9 1 0 1.783787 2.503303 -0.059174 10 1 0 3.719519 1.232051 0.868192 11 1 0 3.719790 -1.231615 0.868240 12 1 0 1.784116 -2.503320 -0.058678 13 1 0 -1.177700 -1.092739 -1.762835 14 1 0 -1.177554 1.092076 -1.763501 15 16 0 -1.810813 0.000182 0.370503 16 8 0 -3.125585 -0.000324 -0.180895 17 8 0 -1.422229 0.000403 1.740375 18 1 0 -0.601312 -2.465813 -0.757770 19 1 0 -0.601525 2.465454 -0.758662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052506 0.7010997 0.6546159 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78219 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06067 0.41304 -0.05949 -0.25031 -0.30073 2 1PX -0.02543 0.02948 -0.00342 0.18556 -0.00028 3 1PY 0.01003 0.06034 -0.00579 -0.02705 0.20439 4 1PZ 0.00349 0.03333 0.00418 0.06583 -0.01900 5 2 C 1S 0.06066 0.41302 -0.05947 -0.25030 0.30073 6 1PX -0.02543 0.02948 -0.00343 0.18555 0.00026 7 1PY -0.01004 -0.06034 0.00580 0.02709 0.20440 8 1PZ 0.00349 0.03336 0.00418 0.06582 0.01894 9 3 C 1S 0.01806 0.32677 -0.04887 0.17461 0.38234 10 1PX -0.00965 -0.01725 -0.00022 0.15221 -0.03734 11 1PY -0.00713 -0.11651 0.01659 -0.06352 -0.00331 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01755 13 4 C 1S 0.00847 0.29621 -0.04768 0.38777 0.17280 14 1PX -0.00569 -0.09898 0.01412 -0.03796 -0.07634 15 1PY -0.00162 -0.04479 0.00721 -0.06444 0.11989 16 1PZ -0.00227 -0.04782 0.00736 -0.01979 -0.03668 17 5 C 1S 0.00847 0.29622 -0.04769 0.38777 -0.17278 18 1PX -0.00569 -0.09899 0.01413 -0.03797 0.07632 19 1PY 0.00161 0.04477 -0.00721 0.06443 0.11991 20 1PZ -0.00227 -0.04782 0.00736 -0.01980 0.03664 21 6 C 1S 0.01806 0.32677 -0.04888 0.17461 -0.38233 22 1PX -0.00965 -0.01727 -0.00021 0.15221 0.03734 23 1PY 0.00713 0.11651 -0.01659 0.06356 -0.00331 24 1PZ -0.00276 -0.00816 0.00172 0.06941 0.01755 25 7 C 1S 0.06749 0.19935 -0.05040 -0.31641 -0.30271 26 1PX -0.00850 0.08853 0.00024 -0.05478 -0.09979 27 1PY 0.02723 0.06520 -0.01342 -0.07969 0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00869 -0.03428 29 8 C 1S 0.06749 0.19934 -0.05037 -0.31640 0.30274 30 1PX -0.00850 0.08852 0.00025 -0.05478 0.09978 31 1PY -0.02723 -0.06518 0.01342 0.07968 0.00184 32 1PZ 0.01849 0.02935 0.00668 -0.00871 0.03428 33 9 H 1S 0.00608 0.09961 -0.01534 0.04584 0.17474 34 10 H 1S 0.00150 0.08383 -0.01413 0.14412 0.06974 35 11 H 1S 0.00150 0.08383 -0.01413 0.14412 -0.06973 36 12 H 1S 0.00608 0.09961 -0.01535 0.04583 -0.17473 37 13 H 1S 0.03845 0.06964 -0.03632 -0.14304 -0.09383 38 14 H 1S 0.03844 0.06964 -0.03630 -0.14304 0.09386 39 15 S 1S 0.63390 -0.02778 -0.00747 -0.02249 0.00002 40 1PX -0.15144 0.12065 0.30228 -0.09630 0.00000 41 1PY -0.00005 0.00002 0.00014 0.00000 0.04853 42 1PZ 0.14317 0.00131 0.36675 0.07491 -0.00003 43 1D 0 0.04158 0.00555 0.07699 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00936 0.01606 0.00000 45 1D-1 0.00003 0.00000 0.00000 0.00001 -0.00366 46 1D+2 0.05201 -0.01257 -0.04377 0.00717 0.00000 47 1D-2 0.00004 -0.00001 -0.00003 0.00001 0.00447 48 16 O 1S 0.42848 -0.15815 -0.57021 0.08791 0.00001 49 1PX 0.22778 -0.04856 -0.17944 0.00868 0.00000 50 1PY 0.00009 -0.00002 -0.00007 0.00001 0.01147 51 1PZ 0.12382 -0.03187 -0.04365 0.03047 0.00000 52 17 O 1S 0.44566 0.02120 0.58785 0.06680 -0.00003 53 1PX -0.09688 0.01912 -0.02870 -0.02636 0.00000 54 1PY -0.00005 0.00000 -0.00002 0.00000 0.01147 55 1PZ -0.24615 -0.00869 -0.18223 -0.00622 0.00000 56 18 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 57 19 H 1S 0.02308 0.06507 -0.01684 -0.10629 0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78219 -0.73674 -0.73125 1 1 C 1S -0.13121 -0.19801 0.20637 -0.21134 -0.02961 2 1PX 0.15856 -0.21373 -0.04186 -0.13361 0.03350 3 1PY 0.08667 -0.07079 0.31045 0.12598 0.04756 4 1PZ 0.05862 -0.08259 -0.03369 -0.06277 0.05924 5 2 C 1S 0.13117 -0.19807 0.20643 0.21132 -0.02951 6 1PX -0.15858 -0.21370 -0.04182 0.13354 0.03357 7 1PY 0.08666 0.07071 -0.31043 0.12609 -0.04748 8 1PZ -0.05868 -0.08262 -0.03358 0.06272 0.05930 9 3 C 1S -0.28202 -0.18680 -0.29077 0.12660 0.03968 10 1PX -0.16702 0.14970 -0.01808 -0.26165 0.01081 11 1PY 0.01297 0.01756 -0.19787 0.01173 -0.01225 12 1PZ -0.07693 0.07985 -0.01353 -0.13104 0.01554 13 4 C 1S -0.28035 0.29490 0.10217 -0.24443 -0.03390 14 1PX 0.06410 0.15315 0.10914 -0.06754 -0.05679 15 1PY -0.18573 -0.11612 -0.20262 -0.15083 0.03122 16 1PZ 0.03185 0.07639 0.05057 -0.03385 -0.02283 17 5 C 1S 0.28041 0.29485 0.10222 0.24444 -0.03378 18 1PX -0.06406 0.15314 0.10912 0.06759 -0.05675 19 1PY -0.18573 0.11620 0.20261 -0.15085 -0.03131 20 1PZ -0.03181 0.07637 0.05053 0.03387 -0.02280 21 6 C 1S 0.28201 -0.18683 -0.29078 -0.12657 0.03961 22 1PX 0.16706 0.14965 -0.01805 0.26166 0.01094 23 1PY 0.01300 -0.01753 0.19786 0.01173 0.01226 24 1PZ 0.07692 0.07983 -0.01354 0.13102 0.01560 25 7 C 1S -0.35974 0.28084 -0.16837 0.24345 -0.08823 26 1PX -0.03078 -0.10639 0.06139 -0.20056 -0.06999 27 1PY 0.00313 -0.01005 0.17414 -0.06885 0.05495 28 1PZ -0.00225 -0.04932 0.01178 -0.08761 0.04774 29 8 C 1S 0.35981 0.28077 -0.16838 -0.24336 -0.08839 30 1PX 0.03076 -0.10641 0.06143 0.20057 -0.06990 31 1PY 0.00315 0.01003 -0.17413 -0.06878 -0.05499 32 1PZ 0.00222 -0.04934 0.01186 0.08764 0.04785 33 9 H 1S -0.11676 -0.07303 -0.24977 0.06687 0.00927 34 10 H 1S -0.13796 0.18817 0.05353 -0.19399 -0.04003 35 11 H 1S 0.13799 0.18814 0.05357 0.19401 -0.03993 36 12 H 1S 0.11676 -0.07304 -0.24978 -0.06682 0.00924 37 13 H 1S -0.14825 0.19274 -0.08303 0.20668 -0.02078 38 14 H 1S 0.14830 0.19271 -0.08305 -0.20663 -0.02094 39 15 S 1S 0.00004 0.09477 -0.00695 -0.00015 0.50448 40 1PX 0.00001 0.08009 0.00410 0.00000 0.06771 41 1PY 0.06996 0.00000 -0.00002 -0.09162 0.00000 42 1PZ -0.00004 -0.07201 0.00408 0.00004 -0.05749 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00671 44 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 45 1D-1 -0.00591 0.00000 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 47 1D-2 0.00545 -0.00001 0.00000 -0.00140 -0.00001 48 16 O 1S -0.00001 -0.12087 0.02811 0.00013 -0.49637 49 1PX 0.00000 0.02793 -0.00613 -0.00006 0.26848 50 1PY 0.02048 -0.00001 -0.00001 -0.04507 0.00009 51 1PZ -0.00001 -0.02671 0.00337 -0.00002 0.09332 52 17 O 1S -0.00002 -0.06137 -0.00525 0.00014 -0.49785 53 1PX 0.00000 0.01719 0.00462 0.00002 -0.05768 54 1PY 0.01825 0.00000 -0.00001 -0.03524 -0.00005 55 1PZ -0.00001 -0.02296 -0.00207 0.00008 -0.28199 56 18 H 1S -0.16439 0.13491 -0.18089 0.15851 -0.06264 57 19 H 1S 0.16443 0.13488 -0.18090 -0.15846 -0.06274 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09119 -0.03621 -0.20623 -0.06028 -0.03529 2 1PX -0.15949 -0.11666 0.15311 -0.21481 -0.01687 3 1PY -0.08589 0.24197 0.08102 -0.06333 -0.00551 4 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0.00000 0.82428 38 14 H 1S 0.00000 0.00000 0.82429 39 15 S 1S 0.00000 0.00000 0.00000 1.80185 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81616 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75529 42 1PZ 0.00000 0.80749 43 1D 0 0.00000 0.00000 0.10741 44 1D+1 0.00000 0.00000 0.00000 0.20231 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06766 47 1D-2 0.00000 0.04648 48 16 O 1S 0.00000 0.00000 1.87419 49 1PX 0.00000 0.00000 0.00000 1.51530 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64439 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63898 52 17 O 1S 0.00000 1.87480 53 1PX 0.00000 0.00000 1.66814 54 1PY 0.00000 0.00000 0.00000 1.63614 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46479 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.83413 Gross orbital populations: 1 1 1 C 1S 1.08972 2 1PX 0.94268 3 1PY 0.95304 4 1PZ 0.96329 5 2 C 1S 1.08973 6 1PX 0.94269 7 1PY 0.95306 8 1PZ 0.96337 9 3 C 1S 1.11069 10 1PX 0.98470 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99099 16 1PZ 0.99168 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00487 25 7 C 1S 1.13337 26 1PX 1.05874 27 1PY 1.13171 28 1PZ 1.08882 29 8 C 1S 1.13338 30 1PX 1.05870 31 1PY 1.13171 32 1PZ 1.08876 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82428 38 14 H 1S 0.82429 39 15 S 1S 1.80185 40 1PX 0.81616 41 1PY 0.75529 42 1PZ 0.80749 43 1D 0 0.10741 44 1D+1 0.20231 45 1D-1 0.05507 46 1D+2 0.06766 47 1D-2 0.04648 48 16 O 1S 1.87419 49 1PX 1.51530 50 1PY 1.64439 51 1PZ 1.63898 52 17 O 1S 1.87480 53 1PX 1.66814 54 1PY 1.63614 55 1PZ 1.46479 56 18 H 1S 0.83411 57 19 H 1S 0.83413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948734 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948854 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172198 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412643 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412558 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824277 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824291 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659722 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672862 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834113 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834126 Mulliken charges: 1 1 C 0.051266 2 C 0.051146 3 C -0.172151 4 C -0.125538 5 C -0.125493 6 C -0.172198 7 C -0.412643 8 C -0.412558 9 H 0.155482 10 H 0.150230 11 H 0.150226 12 H 0.155490 13 H 0.175723 14 H 0.175709 15 S 1.340278 16 O -0.672862 17 O -0.643869 18 H 0.165887 19 H 0.165874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051266 2 C 0.051146 3 C -0.016670 4 C 0.024692 5 C 0.024734 6 C -0.016708 7 C -0.071033 8 C -0.070975 15 S 1.340278 16 O -0.672862 17 O -0.643869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2231 Y= 0.0010 Z= -1.9518 Tot= 3.7680 N-N= 3.377101461419D+02 E-N=-6.035191391088D+02 KE=-3.434123638537D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911278 2 O -1.109521 -1.101044 3 O -1.091801 -0.871259 4 O -1.031671 -1.024887 5 O -0.997338 -1.002868 6 O -0.910149 -0.910250 7 O -0.858969 -0.859472 8 O -0.782185 -0.777062 9 O -0.736735 -0.735606 10 O -0.731249 -0.607859 11 O -0.640872 -0.624418 12 O -0.619890 -0.575829 13 O -0.601200 -0.606868 14 O -0.554949 -0.472062 15 O -0.552546 -0.403022 16 O -0.541597 -0.426839 17 O -0.537175 -0.519985 18 O -0.532718 -0.426735 19 O -0.521923 -0.533822 20 O -0.512255 -0.481285 21 O -0.481917 -0.442146 22 O -0.466792 -0.448288 23 O -0.443621 -0.438846 24 O -0.435139 -0.269254 25 O -0.431657 -0.268674 26 O -0.415214 -0.381830 27 O -0.398907 -0.404884 28 O -0.329461 -0.302471 29 O -0.329416 -0.341777 30 V -0.054840 -0.293521 31 V -0.015583 -0.176812 32 V 0.016251 -0.263519 33 V 0.027782 -0.230596 34 V 0.046728 -0.097471 35 V 0.082052 -0.238585 36 V 0.102052 -0.037317 37 V 0.130766 -0.214234 38 V 0.134063 -0.206932 39 V 0.148557 -0.229271 40 V 0.159653 -0.196000 41 V 0.169935 -0.217927 42 V 0.175800 -0.197579 43 V 0.183567 -0.207575 44 V 0.196620 -0.235354 45 V 0.197517 -0.222741 46 V 0.201914 -0.240597 47 V 0.204241 -0.244144 48 V 0.208171 -0.268425 49 V 0.213878 -0.230404 50 V 0.215100 -0.230317 51 V 0.215315 -0.232408 52 V 0.220596 -0.224949 53 V 0.289549 -0.077362 54 V 0.292957 -0.123735 55 V 0.301239 -0.085614 56 V 0.302134 -0.106761 57 V 0.337435 -0.036244 Total kinetic energy from orbitals=-3.434123638537D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|SSS14|26-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7945354331,- 0.7169380553,-0.4619020039|C,0.8062315245,0.7421943828,-0.4182692349|C ,1.992287274,1.4007246749,0.1140354783|C,3.0679724027,0.6897477946,0.5 301843205|C,3.0564277874,-0.7575360083,0.4867472558|C,1.9696825178,-1. 425042184,0.0293767058|C,-0.3717436539,-1.3824966212,-0.7541603175|C,- 0.3491116629,1.4426803402,-0.6696897894|H,1.9832760697,2.4900617817,0. 1477046809|H,3.9637931445,1.179261655,0.9109243378|H,3.944205287,-1.28 32142374,0.8368837357|H,1.9432742318,-2.5141522929,-0.0023472639|H,-1. 1095267157,-1.0340971272,-1.4707070632|H,-1.0918110065,1.1496793062,-1 .4056937149|S,-1.596752572,-0.0029308486,0.7305989914|O,-2.9439131845, 0.0214477886,0.2645208383|O,-1.1217840109,-0.0468980396,2.0722471046|H ,-0.4814297828,-2.4407105427,-0.5462380703|H,-0.4419450831,2.488195233 ,-0.3988539912||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5 .355e-009|RMSF=9.172e-006|Dipole=1.2165677,0.016056,-0.8469584|PG=C01 [X(C8H8O2S1)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:36:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7945354331,-0.7169380553,-0.4619020039 C,0,0.8062315245,0.7421943828,-0.4182692349 C,0,1.992287274,1.4007246749,0.1140354783 C,0,3.0679724027,0.6897477946,0.5301843205 C,0,3.0564277874,-0.7575360083,0.4867472558 C,0,1.9696825178,-1.425042184,0.0293767058 C,0,-0.3717436539,-1.3824966212,-0.7541603175 C,0,-0.3491116629,1.4426803402,-0.6696897894 H,0,1.9832760697,2.4900617817,0.1477046809 H,0,3.9637931445,1.179261655,0.9109243378 H,0,3.944205287,-1.2832142374,0.8368837357 H,0,1.9432742318,-2.5141522929,-0.0023472639 H,0,-1.1095267157,-1.0340971272,-1.4707070632 H,0,-1.0918110065,1.1496793062,-1.4056937149 S,0,-1.596752572,-0.0029308486,0.7305989914 O,0,-2.9439131845,0.0214477886,0.2645208383 O,0,-1.1217840109,-0.0468980396,2.0722471046 H,0,-0.4814297828,-2.4407105427,-0.5462380703 H,0,-0.4419450831,2.488195233,-0.3988539912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9779 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8167 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3803 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9761 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8186 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.379 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4137 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4363 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5937 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7821 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5934 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7821 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4129 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1422 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4373 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1632 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3484 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1887 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8398 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7791 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 113.3333 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1562 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3516 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 121.1908 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8607 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7782 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 113.3248 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.282 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.0842 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5908 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1035 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5959 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5893 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0073 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7452 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7375 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4494 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5386 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0255 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9625 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8141 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4444 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9585 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7982 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9433 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4291 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4566 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5234 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.026 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.954 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8355 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4509 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9576 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.784 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9296 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4228 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4867 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8111 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5354 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1668 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.008 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.722 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7053 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0086 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4948 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5358 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8024 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1671 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4026 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 153.6374 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -58.5568 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8724 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 29.3624 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 177.1682 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 175.4527 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -81.3124 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 66.4934 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.401 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6106 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5519 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8653 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -29.3443 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -177.1818 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -175.4525 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 81.3379 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -66.4996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794535 -0.716938 -0.461902 2 6 0 0.806232 0.742194 -0.418269 3 6 0 1.992287 1.400725 0.114035 4 6 0 3.067972 0.689748 0.530184 5 6 0 3.056428 -0.757536 0.486747 6 6 0 1.969683 -1.425042 0.029377 7 6 0 -0.371744 -1.382497 -0.754160 8 6 0 -0.349112 1.442680 -0.669690 9 1 0 1.983276 2.490062 0.147705 10 1 0 3.963793 1.179262 0.910924 11 1 0 3.944205 -1.283214 0.836884 12 1 0 1.943274 -2.514152 -0.002347 13 1 0 -1.109527 -1.034097 -1.470707 14 1 0 -1.091811 1.149679 -1.405694 15 16 0 -1.596753 -0.002931 0.730599 16 8 0 -2.943913 0.021448 0.264521 17 8 0 -1.121784 -0.046898 2.072247 18 1 0 -0.481430 -2.440711 -0.546238 19 1 0 -0.441945 2.488195 -0.398854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459832 0.000000 3 C 2.500162 1.457305 0.000000 4 C 2.851581 2.453118 1.354905 0.000000 5 C 2.453108 2.851601 2.435036 1.447982 0.000000 6 C 1.457305 2.500184 2.827125 2.435033 1.354905 7 C 1.374260 2.452501 3.753495 4.216086 3.699025 8 C 2.452561 1.374304 2.469440 3.699063 4.216159 9 H 3.474129 2.181926 1.089895 2.136349 3.437077 10 H 3.940104 3.453691 2.137969 1.089533 2.180464 11 H 3.453684 3.940123 3.396472 2.180465 1.089533 12 H 2.181919 3.474140 3.916913 3.437079 2.136358 13 H 2.178011 2.816552 4.249825 4.942338 4.611214 14 H 2.816613 2.177985 3.447356 4.611178 4.942336 15 S 2.765886 2.765763 3.902769 4.720130 4.720273 16 O 3.879291 3.879338 5.127487 6.054748 6.054774 17 O 3.247021 3.246934 3.953182 4.524894 4.525071 18 H 2.146297 3.435889 4.616477 4.853526 4.051737 19 H 3.435948 2.146355 2.714983 4.051795 4.853625 6 7 8 9 10 6 C 0.000000 7 C 2.469416 0.000000 8 C 3.753576 2.826530 0.000000 9 H 3.916915 4.621275 2.684246 0.000000 10 H 3.396469 5.303960 4.600965 2.494624 0.000000 11 H 2.137972 4.600945 5.304040 4.307879 2.463667 12 H 1.089892 2.684246 4.621353 5.006623 4.307884 13 H 3.447408 1.085885 2.711879 4.960280 6.025753 14 H 4.249866 2.711993 1.085888 3.696733 5.561180 15 S 3.903021 2.368197 2.367954 4.401293 5.687685 16 O 5.127480 3.102391 3.102523 5.512250 7.033831 17 O 3.953450 3.214804 3.214667 4.447632 5.358660 18 H 2.714934 1.084011 3.887605 5.555974 5.915026 19 H 4.616574 3.887599 1.084007 2.486047 4.779054 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 5.561227 3.696787 0.000000 14 H 6.025743 4.960321 2.184816 0.000000 15 S 5.687938 4.401731 2.479202 2.479359 0.000000 16 O 7.033912 5.512267 2.736817 2.737299 1.425716 17 O 5.358997 4.448131 3.677939 3.678147 1.423920 18 H 4.779024 2.486041 1.796583 3.741942 2.969348 19 H 5.915141 5.556075 3.741801 1.796574 2.968999 16 17 18 19 16 O 0.000000 17 O 2.567625 0.000000 18 H 3.575385 3.605115 0.000000 19 H 3.575577 3.604888 4.931267 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 0.656076 -0.730054 -0.645044 2 6 0 0.656020 0.729778 -0.645306 3 6 0 1.801605 1.413554 -0.058942 4 6 0 2.852857 0.724106 0.446327 5 6 0 2.852979 -0.723876 0.446432 6 6 0 1.801770 -1.413571 -0.058590 7 6 0 -0.485059 -1.413479 -0.990488 8 6 0 -0.485181 1.413051 -0.991007 9 1 0 1.783787 2.503303 -0.059174 10 1 0 3.719519 1.232051 0.868192 11 1 0 3.719790 -1.231615 0.868240 12 1 0 1.784116 -2.503320 -0.058678 13 1 0 -1.177700 -1.092739 -1.762835 14 1 0 -1.177554 1.092076 -1.763501 15 16 0 -1.810813 0.000182 0.370503 16 8 0 -3.125585 -0.000324 -0.180895 17 8 0 -1.422229 0.000403 1.740375 18 1 0 -0.601312 -2.465813 -0.757770 19 1 0 -0.601525 2.465454 -0.758662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052506 0.7010997 0.6546159 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239804251604 -1.379601893840 -1.218956849085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239698236948 1.379079847090 -1.219451613234 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404539935283 2.671230645495 -0.111383315853 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391117735145 1.368361167890 0.843436526068 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391348578605 -1.367927320785 0.843635089255 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404851173831 -2.671261517665 -0.110719760275 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916628188724 -2.671088178102 -1.871750700820 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916858519195 2.670279500166 -1.872731803916 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.370868182560 4.730557565755 -0.111823463452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028871896808 2.328239214257 1.640644630346 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.029384058097 -2.327415951666 1.640735023282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371490292761 -4.730588758569 -0.110885762122 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225529541138 -2.064978093904 -3.331275325667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225255414288 2.063725223467 -3.332534465614 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421940718677 0.000344741926 0.700149027345 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.906499712442 -0.000612215688 -0.341841282246 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.687623437943 0.000761047904 3.288832676936 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.136314350563 -4.659711500089 -1.431977959408 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.136717643306 4.659032270709 -1.433663705254 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7101461419 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Chelotropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174951847E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.34D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.67D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.54D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.13D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.50D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78219 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06067 0.41304 -0.05949 -0.25031 -0.30073 2 1PX -0.02543 0.02948 -0.00342 0.18556 -0.00028 3 1PY 0.01003 0.06034 -0.00579 -0.02705 0.20439 4 1PZ 0.00349 0.03333 0.00418 0.06583 -0.01900 5 2 C 1S 0.06066 0.41302 -0.05947 -0.25030 0.30073 6 1PX -0.02543 0.02948 -0.00343 0.18555 0.00026 7 1PY -0.01004 -0.06034 0.00580 0.02709 0.20440 8 1PZ 0.00349 0.03336 0.00418 0.06582 0.01894 9 3 C 1S 0.01806 0.32677 -0.04887 0.17461 0.38234 10 1PX -0.00965 -0.01725 -0.00022 0.15221 -0.03734 11 1PY -0.00713 -0.11651 0.01659 -0.06352 -0.00331 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01755 13 4 C 1S 0.00847 0.29621 -0.04768 0.38777 0.17280 14 1PX -0.00569 -0.09898 0.01412 -0.03796 -0.07634 15 1PY -0.00162 -0.04479 0.00721 -0.06444 0.11989 16 1PZ -0.00227 -0.04782 0.00736 -0.01979 -0.03668 17 5 C 1S 0.00847 0.29622 -0.04769 0.38777 -0.17278 18 1PX -0.00569 -0.09899 0.01413 -0.03797 0.07632 19 1PY 0.00161 0.04477 -0.00721 0.06443 0.11991 20 1PZ -0.00227 -0.04782 0.00736 -0.01980 0.03664 21 6 C 1S 0.01806 0.32677 -0.04888 0.17461 -0.38233 22 1PX -0.00965 -0.01727 -0.00021 0.15221 0.03734 23 1PY 0.00713 0.11651 -0.01659 0.06356 -0.00331 24 1PZ -0.00276 -0.00816 0.00172 0.06941 0.01755 25 7 C 1S 0.06749 0.19935 -0.05040 -0.31641 -0.30271 26 1PX -0.00850 0.08853 0.00024 -0.05478 -0.09979 27 1PY 0.02723 0.06520 -0.01342 -0.07969 0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00869 -0.03428 29 8 C 1S 0.06749 0.19934 -0.05037 -0.31640 0.30274 30 1PX -0.00850 0.08852 0.00025 -0.05478 0.09978 31 1PY -0.02723 -0.06518 0.01342 0.07968 0.00184 32 1PZ 0.01849 0.02935 0.00668 -0.00871 0.03428 33 9 H 1S 0.00608 0.09961 -0.01534 0.04584 0.17474 34 10 H 1S 0.00150 0.08383 -0.01413 0.14412 0.06974 35 11 H 1S 0.00150 0.08383 -0.01413 0.14412 -0.06973 36 12 H 1S 0.00608 0.09961 -0.01535 0.04583 -0.17473 37 13 H 1S 0.03845 0.06964 -0.03632 -0.14304 -0.09383 38 14 H 1S 0.03844 0.06964 -0.03630 -0.14304 0.09386 39 15 S 1S 0.63390 -0.02778 -0.00747 -0.02249 0.00002 40 1PX -0.15144 0.12065 0.30228 -0.09630 0.00000 41 1PY -0.00005 0.00002 0.00014 0.00000 0.04853 42 1PZ 0.14317 0.00131 0.36675 0.07491 -0.00003 43 1D 0 0.04158 0.00555 0.07699 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00936 0.01606 0.00000 45 1D-1 0.00003 0.00000 0.00000 0.00001 -0.00366 46 1D+2 0.05201 -0.01257 -0.04377 0.00717 0.00000 47 1D-2 0.00004 -0.00001 -0.00003 0.00001 0.00447 48 16 O 1S 0.42848 -0.15815 -0.57021 0.08791 0.00001 49 1PX 0.22778 -0.04856 -0.17944 0.00868 0.00000 50 1PY 0.00009 -0.00002 -0.00007 0.00001 0.01147 51 1PZ 0.12382 -0.03187 -0.04365 0.03047 0.00000 52 17 O 1S 0.44566 0.02120 0.58785 0.06680 -0.00003 53 1PX -0.09688 0.01912 -0.02870 -0.02636 0.00000 54 1PY -0.00005 0.00000 -0.00002 0.00000 0.01147 55 1PZ -0.24615 -0.00869 -0.18223 -0.00622 0.00000 56 18 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 57 19 H 1S 0.02308 0.06507 -0.01684 -0.10629 0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78219 -0.73674 -0.73125 1 1 C 1S -0.13121 -0.19801 0.20637 -0.21134 -0.02961 2 1PX 0.15856 -0.21373 -0.04186 -0.13361 0.03350 3 1PY 0.08667 -0.07079 0.31045 0.12598 0.04756 4 1PZ 0.05862 -0.08259 -0.03369 -0.06277 0.05924 5 2 C 1S 0.13117 -0.19807 0.20643 0.21132 -0.02951 6 1PX -0.15858 -0.21370 -0.04182 0.13354 0.03357 7 1PY 0.08666 0.07071 -0.31043 0.12609 -0.04748 8 1PZ -0.05868 -0.08262 -0.03358 0.06272 0.05930 9 3 C 1S -0.28202 -0.18680 -0.29077 0.12660 0.03968 10 1PX -0.16702 0.14970 -0.01808 -0.26165 0.01081 11 1PY 0.01297 0.01756 -0.19787 0.01173 -0.01225 12 1PZ -0.07693 0.07985 -0.01353 -0.13104 0.01554 13 4 C 1S -0.28035 0.29490 0.10217 -0.24443 -0.03390 14 1PX 0.06410 0.15315 0.10914 -0.06754 -0.05679 15 1PY -0.18573 -0.11612 -0.20262 -0.15083 0.03122 16 1PZ 0.03185 0.07639 0.05057 -0.03385 -0.02283 17 5 C 1S 0.28041 0.29485 0.10222 0.24444 -0.03378 18 1PX -0.06406 0.15314 0.10912 0.06759 -0.05675 19 1PY -0.18573 0.11620 0.20261 -0.15085 -0.03131 20 1PZ -0.03181 0.07637 0.05053 0.03387 -0.02280 21 6 C 1S 0.28201 -0.18683 -0.29078 -0.12657 0.03961 22 1PX 0.16706 0.14965 -0.01805 0.26166 0.01094 23 1PY 0.01300 -0.01753 0.19786 0.01173 0.01226 24 1PZ 0.07692 0.07983 -0.01354 0.13102 0.01560 25 7 C 1S -0.35974 0.28084 -0.16837 0.24345 -0.08823 26 1PX -0.03078 -0.10639 0.06139 -0.20056 -0.06999 27 1PY 0.00313 -0.01005 0.17414 -0.06885 0.05495 28 1PZ -0.00225 -0.04932 0.01178 -0.08761 0.04774 29 8 C 1S 0.35981 0.28077 -0.16838 -0.24336 -0.08839 30 1PX 0.03076 -0.10641 0.06143 0.20057 -0.06990 31 1PY 0.00315 0.01003 -0.17413 -0.06878 -0.05499 32 1PZ 0.00222 -0.04934 0.01186 0.08764 0.04785 33 9 H 1S -0.11676 -0.07303 -0.24977 0.06687 0.00927 34 10 H 1S -0.13796 0.18817 0.05353 -0.19399 -0.04003 35 11 H 1S 0.13799 0.18814 0.05357 0.19401 -0.03993 36 12 H 1S 0.11676 -0.07304 -0.24978 -0.06682 0.00924 37 13 H 1S -0.14825 0.19274 -0.08303 0.20668 -0.02078 38 14 H 1S 0.14830 0.19271 -0.08305 -0.20663 -0.02094 39 15 S 1S 0.00004 0.09477 -0.00695 -0.00015 0.50448 40 1PX 0.00001 0.08009 0.00410 0.00000 0.06771 41 1PY 0.06996 0.00000 -0.00002 -0.09162 0.00000 42 1PZ -0.00004 -0.07201 0.00408 0.00004 -0.05749 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00671 44 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 45 1D-1 -0.00591 0.00000 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 47 1D-2 0.00545 -0.00001 0.00000 -0.00140 -0.00001 48 16 O 1S -0.00001 -0.12087 0.02811 0.00013 -0.49637 49 1PX 0.00000 0.02793 -0.00613 -0.00006 0.26848 50 1PY 0.02048 -0.00001 -0.00001 -0.04507 0.00009 51 1PZ -0.00001 -0.02671 0.00337 -0.00002 0.09332 52 17 O 1S -0.00002 -0.06137 -0.00525 0.00014 -0.49785 53 1PX 0.00000 0.01719 0.00462 0.00002 -0.05768 54 1PY 0.01825 0.00000 -0.00001 -0.03524 -0.00005 55 1PZ -0.00001 -0.02296 -0.00207 0.00008 -0.28199 56 18 H 1S -0.16439 0.13491 -0.18089 0.15851 -0.06264 57 19 H 1S 0.16443 0.13488 -0.18090 -0.15846 -0.06274 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S 0.09119 -0.03621 -0.20623 -0.06028 -0.03529 2 1PX -0.15949 -0.11666 0.15311 -0.21481 -0.01687 3 1PY -0.08589 0.24197 0.08102 -0.06333 -0.00551 4 1PZ -0.04431 -0.09973 0.06034 0.19806 -0.06001 5 2 C 1S 0.09119 -0.03615 0.20625 -0.06034 0.03528 6 1PX -0.15951 -0.11671 -0.15306 -0.21490 0.01675 7 1PY 0.08586 -0.24199 0.08112 0.06337 -0.00554 8 1PZ -0.04433 -0.09969 -0.06034 0.19804 0.05997 9 3 C 1S 0.01672 0.07893 -0.18146 -0.00936 0.01526 10 1PX -0.04767 0.24750 0.02728 0.03370 -0.01256 11 1PY 0.28503 0.10194 -0.21384 -0.04449 -0.11437 12 1PZ -0.00996 0.10541 0.01297 0.17774 0.01117 13 4 C 1S 0.03379 -0.02855 0.19133 0.01652 0.00964 14 1PX 0.29620 -0.09768 0.13515 -0.17969 -0.05615 15 1PY 0.14653 0.28811 0.08702 -0.01959 -0.00553 16 1PZ 0.15054 -0.05452 0.06545 0.03375 -0.02089 17 5 C 1S 0.03379 -0.02863 -0.19131 0.01653 -0.00963 18 1PX 0.29623 -0.09769 -0.13513 -0.17982 0.05604 19 1PY -0.14646 -0.28809 0.08713 0.01958 -0.00560 20 1PZ 0.15054 -0.05450 -0.06539 0.03369 0.02083 21 6 C 1S 0.01672 0.07901 0.18144 -0.00931 -0.01527 22 1PX -0.04763 0.24750 -0.02739 0.03373 0.01272 23 1PY -0.28503 -0.10196 -0.21382 0.04473 -0.11434 24 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0.00000 0.82428 38 14 H 1S 0.00000 0.00000 0.82429 39 15 S 1S 0.00000 0.00000 0.00000 1.80185 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81616 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75529 42 1PZ 0.00000 0.80749 43 1D 0 0.00000 0.00000 0.10741 44 1D+1 0.00000 0.00000 0.00000 0.20231 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06766 47 1D-2 0.00000 0.04648 48 16 O 1S 0.00000 0.00000 1.87419 49 1PX 0.00000 0.00000 0.00000 1.51530 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64439 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63898 52 17 O 1S 0.00000 1.87480 53 1PX 0.00000 0.00000 1.66814 54 1PY 0.00000 0.00000 0.00000 1.63614 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46479 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.83413 Gross orbital populations: 1 1 1 C 1S 1.08972 2 1PX 0.94268 3 1PY 0.95304 4 1PZ 0.96329 5 2 C 1S 1.08973 6 1PX 0.94269 7 1PY 0.95306 8 1PZ 0.96337 9 3 C 1S 1.11069 10 1PX 0.98470 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99099 16 1PZ 0.99168 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00487 25 7 C 1S 1.13337 26 1PX 1.05874 27 1PY 1.13171 28 1PZ 1.08882 29 8 C 1S 1.13338 30 1PX 1.05870 31 1PY 1.13171 32 1PZ 1.08876 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82428 38 14 H 1S 0.82429 39 15 S 1S 1.80185 40 1PX 0.81616 41 1PY 0.75529 42 1PZ 0.80749 43 1D 0 0.10741 44 1D+1 0.20231 45 1D-1 0.05507 46 1D+2 0.06766 47 1D-2 0.04648 48 16 O 1S 1.87419 49 1PX 1.51530 50 1PY 1.64439 51 1PZ 1.63898 52 17 O 1S 1.87480 53 1PX 1.66814 54 1PY 1.63614 55 1PZ 1.46479 56 18 H 1S 0.83411 57 19 H 1S 0.83413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948734 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948854 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172197 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412643 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412558 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824277 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824291 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659722 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672862 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834113 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834126 Mulliken charges: 1 1 C 0.051266 2 C 0.051146 3 C -0.172151 4 C -0.125538 5 C -0.125493 6 C -0.172197 7 C -0.412643 8 C -0.412558 9 H 0.155482 10 H 0.150230 11 H 0.150226 12 H 0.155490 13 H 0.175723 14 H 0.175709 15 S 1.340278 16 O -0.672862 17 O -0.643869 18 H 0.165887 19 H 0.165874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051266 2 C 0.051146 3 C -0.016670 4 C 0.024692 5 C 0.024734 6 C -0.016708 7 C -0.071033 8 C -0.070975 15 S 1.340278 16 O -0.672862 17 O -0.643869 APT charges: 1 1 C -0.081747 2 C -0.082168 3 C -0.166411 4 C -0.161658 5 C -0.161458 6 C -0.166537 7 C -0.264903 8 C -0.264629 9 H 0.178990 10 H 0.190467 11 H 0.190462 12 H 0.179012 13 H 0.123299 14 H 0.123292 15 S 1.671502 16 O -0.955717 17 O -0.792431 18 H 0.220292 19 H 0.220283 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081747 2 C -0.082168 3 C 0.012579 4 C 0.028809 5 C 0.029004 6 C 0.012475 7 C 0.078688 8 C 0.078945 15 S 1.671502 16 O -0.955717 17 O -0.792431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2231 Y= 0.0010 Z= -1.9518 Tot= 3.7680 N-N= 3.377101461419D+02 E-N=-6.035191390657D+02 KE=-3.434123638668D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911278 2 O -1.109521 -1.101044 3 O -1.091801 -0.871259 4 O -1.031671 -1.024887 5 O -0.997338 -1.002868 6 O -0.910149 -0.910250 7 O -0.858969 -0.859472 8 O -0.782185 -0.777062 9 O -0.736735 -0.735606 10 O -0.731249 -0.607859 11 O -0.640872 -0.624418 12 O -0.619890 -0.575829 13 O -0.601200 -0.606868 14 O -0.554949 -0.472062 15 O -0.552546 -0.403022 16 O -0.541597 -0.426839 17 O -0.537175 -0.519985 18 O -0.532718 -0.426735 19 O -0.521923 -0.533822 20 O -0.512255 -0.481285 21 O -0.481917 -0.442146 22 O -0.466792 -0.448288 23 O -0.443621 -0.438846 24 O -0.435139 -0.269254 25 O -0.431657 -0.268674 26 O -0.415214 -0.381830 27 O -0.398907 -0.404884 28 O -0.329461 -0.302470 29 O -0.329416 -0.341777 30 V -0.054840 -0.293521 31 V -0.015583 -0.176812 32 V 0.016251 -0.263519 33 V 0.027782 -0.230596 34 V 0.046728 -0.097471 35 V 0.082052 -0.238585 36 V 0.102052 -0.037317 37 V 0.130766 -0.214234 38 V 0.134063 -0.206932 39 V 0.148557 -0.229271 40 V 0.159653 -0.196000 41 V 0.169935 -0.217927 42 V 0.175800 -0.197579 43 V 0.183567 -0.207575 44 V 0.196620 -0.235354 45 V 0.197517 -0.222741 46 V 0.201914 -0.240597 47 V 0.204241 -0.244144 48 V 0.208171 -0.268425 49 V 0.213878 -0.230404 50 V 0.215100 -0.230317 51 V 0.215315 -0.232408 52 V 0.220596 -0.224949 53 V 0.289549 -0.077362 54 V 0.292957 -0.123735 55 V 0.301239 -0.085614 56 V 0.302134 -0.106761 57 V 0.337435 -0.036244 Total kinetic energy from orbitals=-3.434123638668D+01 Exact polarizability: 160.771 -0.003 107.377 19.761 0.002 61.762 Approx polarizability: 131.053 0.008 83.333 27.284 0.002 56.610 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 --- -486.4807 -2.5210 -1.6620 -0.1365 -0.0181 0.7140 Low frequencies --- 1.4850 73.6161 77.6826 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2331506 77.7082375 29.4526845 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 -- -486.4807 73.6161 77.6825 Red. masses -- 5.9695 7.6307 6.2028 Frc consts -- 0.8324 0.0244 0.0221 IR Inten -- 10.1794 3.4696 1.6031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 0.00 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9799 149.9095 165.3428 Red. masses -- 6.5298 10.1537 4.0973 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4764 4.9875 16.5289 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.5899 241.3928 287.6394 Red. masses -- 5.2908 13.2069 3.8458 Frc consts -- 0.1615 0.4534 0.1875 IR Inten -- 5.2520 83.7713 24.9322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.1829 410.2248 442.4966 Red. masses -- 3.6335 2.5418 2.6368 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4949 0.5064 0.9964 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.07 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2477 486.3278 558.3668 Red. masses -- 2.9829 4.8316 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0955 0.3604 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.00 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2394 729.4124 741.3108 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3552 0.3480 IR Inten -- 0.0284 3.3520 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.31 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0165 820.6272 859.5417 Red. masses -- 1.2593 5.6164 2.7386 Frc consts -- 0.4904 2.2284 1.1921 IR Inten -- 73.9738 2.3850 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3074 944.5376 955.8728 Red. masses -- 1.4650 1.5136 1.6194 Frc consts -- 0.6903 0.7956 0.8718 IR Inten -- 1.1292 5.6592 7.1894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 19 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6744 976.2040 985.6444 Red. masses -- 1.6690 2.9068 1.6946 Frc consts -- 0.9000 1.6321 0.9700 IR Inten -- 21.3159 194.9429 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.10 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 19 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1544 1049.1458 1103.5321 Red. masses -- 1.7300 1.1966 1.8017 Frc consts -- 1.0712 0.7760 1.2927 IR Inten -- 38.3399 2.1924 3.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 -0.14 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0198 1193.3638 1223.2192 Red. masses -- 1.3488 1.0583 17.7425 Frc consts -- 1.0786 0.8880 15.6413 IR Inten -- 11.2447 1.5597 220.8607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8232 1304.7129 1314.1272 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0137 13.4128 56.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7715 1381.9607 1449.3644 Red. masses -- 2.0055 1.9510 6.6486 Frc consts -- 2.1687 2.1953 8.2288 IR Inten -- 0.1102 1.9041 28.9064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4703 1640.6200 1652.0516 Red. masses -- 7.0162 9.5786 9.8629 Frc consts -- 9.7081 15.1903 15.8599 IR Inten -- 73.3228 3.5637 2.3307 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.07 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.30 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.07 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 43 44 45 A A A Frequencies -- 1729.3115 2698.7190 2702.1238 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8936 4.6943 4.7117 IR Inten -- 0.4870 17.2365 90.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 -0.38 0.14 -0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0370 2748.4191 2753.7110 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5365 53.0980 58.7840 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 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.32 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0070 2761.6576 2770.5840 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2112 249.4863 21.1092 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 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.007822574.157552756.94670 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 -0.00005 Z -0.02125 0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00525 0.70110 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55390 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.77 140.97 215.69 237.89 (Kelvin) 327.45 347.31 413.85 526.85 590.22 636.65 646.37 699.72 803.36 1019.00 1049.46 1066.58 1169.75 1180.70 1236.69 1286.71 1358.98 1375.29 1376.44 1404.54 1418.12 1474.97 1509.48 1587.73 1676.20 1716.98 1759.94 1825.55 1877.19 1890.73 1949.21 1988.33 2085.31 2204.88 2360.48 2376.93 2488.09 3882.85 3887.75 3948.05 3954.36 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.280 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188823D-43 -43.723944 -100.678103 Total V=0 0.614348D+17 16.788414 38.656753 Vib (Bot) 0.243804D-57 -57.612960 -132.658743 Vib (Bot) 1 0.280019D+01 0.447188 1.029688 Vib (Bot) 2 0.265203D+01 0.423578 0.975325 Vib (Bot) 3 0.209540D+01 0.321267 0.739745 Vib (Bot) 4 0.135264D+01 0.131184 0.302062 Vib (Bot) 5 0.122067D+01 0.086597 0.199396 Vib (Bot) 6 0.866318D+00 -0.062323 -0.143504 Vib (Bot) 7 0.811773D+00 -0.090565 -0.208535 Vib (Bot) 8 0.665690D+00 -0.176728 -0.406931 Vib (Bot) 9 0.498472D+00 -0.302360 -0.696209 Vib (Bot) 10 0.431209D+00 -0.365313 -0.841163 Vib (Bot) 11 0.389895D+00 -0.409052 -0.941878 Vib (Bot) 12 0.381954D+00 -0.417989 -0.962455 Vib (Bot) 13 0.342025D+00 -0.465942 -1.072870 Vib (Bot) 14 0.278794D+00 -0.554716 -1.277281 Vib (V=0) 0.793230D+03 2.899399 6.676113 Vib (V=0) 1 0.334448D+01 0.524329 1.207312 Vib (V=0) 2 0.319875D+01 0.504981 1.162761 Vib (V=0) 3 0.265423D+01 0.423939 0.976155 Vib (V=0) 4 0.194210D+01 0.288271 0.663769 Vib (V=0) 5 0.181910D+01 0.259857 0.598342 Vib (V=0) 6 0.150025D+01 0.176165 0.405634 Vib (V=0) 7 0.145340D+01 0.162386 0.373907 Vib (V=0) 8 0.133255D+01 0.124684 0.287096 Vib (V=0) 9 0.120603D+01 0.081357 0.187331 Vib (V=0) 10 0.116026D+01 0.064555 0.148643 Vib (V=0) 11 0.113405D+01 0.054632 0.125794 Vib (V=0) 12 0.112920D+01 0.052770 0.121507 Vib (V=0) 13 0.110579D+01 0.043673 0.100560 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904693D+06 5.956501 13.715351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012100 -0.000004530 -0.000017078 2 6 -0.000020911 0.000032270 -0.000008627 3 6 0.000000234 0.000010498 0.000006781 4 6 0.000001155 0.000003091 0.000006301 5 6 -0.000002030 -0.000004862 0.000008856 6 6 0.000010145 -0.000007927 -0.000002320 7 6 0.000002064 -0.000010858 0.000003289 8 6 0.000034480 -0.000008580 -0.000003586 9 1 -0.000000265 0.000000025 -0.000001323 10 1 0.000003073 0.000000121 -0.000005230 11 1 0.000001708 -0.000000013 -0.000001993 12 1 -0.000000840 -0.000000900 0.000002379 13 1 0.000007153 0.000000956 -0.000003956 14 1 -0.000000557 -0.000006284 0.000003521 15 16 -0.000018925 -0.000012971 0.000006356 16 8 -0.000002034 0.000005958 0.000006436 17 8 0.000002441 0.000004192 0.000003559 18 1 -0.000004337 0.000000151 -0.000003601 19 1 -0.000000455 -0.000000338 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034480 RMS 0.000009170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029655 RMS 0.000004781 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04193 0.00526 0.00664 0.00668 0.00752 Eigenvalues --- 0.00852 0.01093 0.01479 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03766 0.04068 0.04336 Eigenvalues --- 0.04548 0.04989 0.04998 0.05698 0.10315 Eigenvalues --- 0.10930 0.11041 0.11053 0.12194 0.12765 Eigenvalues --- 0.14794 0.14944 0.16012 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31692 0.35721 0.39205 0.42879 Eigenvalues --- 0.49760 0.52289 0.57017 0.60773 0.63734 Eigenvalues --- 0.70471 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.56794 -0.56783 -0.24233 0.24231 -0.19990 D12 A31 A28 A22 R5 1 0.19989 0.12035 0.10382 0.10382 0.09787 Angle between quadratic step and forces= 73.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018410 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00002 0.00000 0.00002 0.00002 2.75870 R2 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R3 2.59697 0.00000 0.00000 0.00005 0.00005 2.59703 R4 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R5 2.59706 -0.00003 0.00000 -0.00003 -0.00003 2.59703 R6 2.56040 0.00001 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73629 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47524 0.00001 0.00000 -0.00041 -0.00041 4.47484 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47479 0.00001 0.00000 0.00005 0.00005 4.47484 R18 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09120 0.00000 0.00000 -0.00005 -0.00005 2.09115 A3 2.11849 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05907 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09123 0.00000 0.00000 -0.00008 -0.00008 2.09115 A6 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A7 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11946 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16706 -0.00001 0.00000 -0.00016 -0.00016 2.16689 A20 1.59433 0.00000 0.00000 0.00007 0.00007 1.59440 A21 2.11514 0.00001 0.00000 0.00006 0.00006 2.11521 A22 1.44583 0.00000 0.00000 0.00032 0.00032 1.44614 A23 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A24 1.97804 0.00000 0.00000 -0.00015 -0.00015 1.97789 A25 2.16693 0.00000 0.00000 -0.00004 -0.00004 2.16689 A26 1.59439 0.00001 0.00000 0.00002 0.00002 1.59440 A27 2.11518 0.00000 0.00000 0.00003 0.00003 2.11521 A28 1.44619 -0.00001 0.00000 -0.00005 -0.00005 1.44614 A29 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 A30 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97789 A31 1.27901 0.00000 0.00000 -0.00001 -0.00001 1.27900 A32 1.86897 0.00000 0.00000 0.00043 0.00043 1.86940 A33 1.98253 0.00000 0.00000 -0.00012 -0.00012 1.98242 A34 1.86931 0.00000 0.00000 0.00009 0.00009 1.86940 A35 1.98262 0.00000 0.00000 -0.00021 -0.00021 1.98242 A36 2.24431 0.00000 0.00000 -0.00012 -0.00012 2.24419 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D2 -2.96261 0.00000 0.00000 0.00017 0.00017 -2.96244 D3 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.02530 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D6 3.13354 0.00000 0.00000 -0.00013 -0.00013 3.13341 D7 -2.98496 0.00000 0.00000 0.00013 0.00013 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64253 0.00000 0.00000 0.00038 0.00038 0.64290 D10 -0.79315 0.00000 0.00000 -0.00007 -0.00007 -0.79322 D11 -2.86162 0.00000 0.00000 0.00004 0.00004 -2.86157 D12 -2.68428 0.00000 0.00000 0.00020 0.00020 -2.68408 D13 2.16322 0.00000 0.00000 -0.00024 -0.00024 2.16298 D14 0.09476 0.00000 0.00000 -0.00013 -0.00013 0.09463 D15 0.02542 0.00000 0.00000 -0.00008 -0.00008 0.02534 D16 -3.13327 0.00000 0.00000 -0.00013 -0.00013 -3.13341 D17 2.98497 0.00000 0.00000 -0.00014 -0.00014 2.98483 D18 -0.17373 0.00000 0.00000 -0.00019 -0.00019 -0.17392 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 0.79327 0.00000 0.00000 -0.00004 -0.00004 0.79322 D21 2.86160 0.00000 0.00000 -0.00003 -0.00003 2.86157 D22 2.68404 0.00000 0.00000 0.00005 0.00005 2.68408 D23 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D24 -0.09465 0.00000 0.00000 0.00002 0.00002 -0.09463 D25 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D26 3.12084 0.00000 0.00000 -0.00016 -0.00016 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00291 0.00000 0.00000 -0.00011 -0.00011 -0.00302 D29 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D30 -3.13674 0.00000 0.00000 0.00005 0.00005 -3.13670 D31 3.13645 0.00000 0.00000 0.00025 0.00025 3.13670 D32 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D33 0.02609 0.00000 0.00000 -0.00009 -0.00009 0.02600 D34 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D35 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D36 0.00292 0.00000 0.00000 0.00010 0.00010 0.00302 D37 0.87969 -0.00001 0.00000 0.00004 0.00004 0.87973 D38 2.68148 0.00000 0.00000 0.00004 0.00004 2.68151 D39 -1.02201 0.00000 0.00000 0.00025 0.00025 -1.02176 D40 -1.28932 0.00000 0.00000 0.00023 0.00023 -1.28909 D41 0.51247 0.00000 0.00000 0.00023 0.00023 0.51270 D42 3.09217 0.00001 0.00000 0.00045 0.00045 3.09261 D43 3.06223 0.00000 0.00000 0.00010 0.00010 3.06233 D44 -1.41917 0.00000 0.00000 0.00010 0.00010 -1.41907 D45 1.16053 0.00000 0.00000 0.00032 0.00032 1.16084 D46 -0.87966 0.00000 0.00000 -0.00007 -0.00007 -0.87973 D47 -2.68101 -0.00001 0.00000 -0.00050 -0.00050 -2.68151 D48 1.02192 0.00000 0.00000 -0.00017 -0.00017 1.02176 D49 1.28919 0.00000 0.00000 -0.00011 -0.00011 1.28909 D50 -0.51216 -0.00001 0.00000 -0.00054 -0.00054 -0.51270 D51 -3.09241 0.00000 0.00000 -0.00021 -0.00021 -3.09261 D52 -3.06222 0.00000 0.00000 -0.00011 -0.00011 -3.06233 D53 1.41961 0.00000 0.00000 -0.00054 -0.00054 1.41907 D54 -1.16064 0.00000 0.00000 -0.00021 -0.00021 -1.16084 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.175028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9779 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8167 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3803 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9761 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8186 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4137 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4363 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5937 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7821 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5934 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7821 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4129 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1422 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4373 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1632 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3484 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1887 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8398 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7791 -DE/DX = 0.0 ! ! A24 A(15,7,18) 113.3333 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1562 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3516 -DE/DX = 0.0 ! ! A27 A(2,8,19) 121.1908 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8607 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7782 -DE/DX = 0.0 ! ! A30 A(15,8,19) 113.3248 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.282 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.0842 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5908 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1035 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5959 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5893 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0073 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7452 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7375 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4494 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5386 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0255 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9625 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8141 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4444 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9585 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7982 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9433 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4291 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4566 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5234 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.026 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.954 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8355 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4509 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9576 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.784 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9296 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4228 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4867 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8111 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5354 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1668 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.008 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.722 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7053 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0086 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4948 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5358 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8024 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1671 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4026 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.6374 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5568 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8724 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3624 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1682 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 175.4527 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -81.3124 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 66.4934 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.401 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6106 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5519 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8653 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3443 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1818 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -175.4525 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 81.3379 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:36:42 2018.