Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11028. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.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 -3.27852 0.17212 0.08482 C -2.17011 1.00073 -0.09969 C -0.88929 0.44771 -0.2257 C -0.71518 -0.9488 -0.16576 C -1.83469 -1.77345 0.03872 C -3.10784 -1.21484 0.16032 H 0.53691 1.38286 -1.59401 H -4.27322 0.60467 0.17529 H -2.30266 2.08123 -0.14381 C 0.10996 1.41502 -0.57316 C 0.62777 -1.54994 -0.35569 H -1.71141 -2.85337 0.09448 H -3.97144 -1.86088 0.31303 H 0.85995 -1.62325 -1.44169 S 2.19718 -0.04145 0.47517 O 3.26771 -0.04173 -0.52485 H -0.08247 2.47121 -0.29592 H 0.68001 -2.59093 0.01385 O 1.73483 1.41099 0.78018 Add virtual bond connecting atoms O19 and C10 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4335 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.107 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.1147 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.113 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.465 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5545 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9009 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0437 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0545 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2316 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8254 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9429 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0394 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 113.1277 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 126.3805 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3057 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5418 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1283 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2973 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9636 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7371 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2148 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9121 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8731 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 118.214 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 117.4636 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.2852 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 108.9768 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 107.0839 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 88.5762 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.9045 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 112.4213 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 104.7265 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 110.5772 calculate D2E/DX2 analytically ! ! A29 A(10,19,15) 96.0124 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7713 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.1146 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5654 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5487 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6258 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4628 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7109 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2004 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0373 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 172.7282 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8486 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.386 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8355 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.3757 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.5649 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 5.6463 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -108.817 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 25.1907 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 125.7206 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 63.4007 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -162.5916 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -62.0617 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9827 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5291 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2361 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2521 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -81.2323 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 162.545 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 96.9642 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -19.2586 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.2565 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.6549 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.7458 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.1656 calculate D2E/DX2 analytically ! ! D35 D(3,10,19,15) 63.1707 calculate D2E/DX2 analytically ! ! D36 D(7,10,19,15) -68.1647 calculate D2E/DX2 analytically ! ! D37 D(17,10,19,15) -177.5951 calculate D2E/DX2 analytically ! ! D38 D(16,15,19,10) 95.4125 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -3.278524 0.172121 0.084819 2 6 0 -2.170108 1.000732 -0.099689 3 6 0 -0.889295 0.447714 -0.225703 4 6 0 -0.715184 -0.948796 -0.165761 5 6 0 -1.834691 -1.773452 0.038715 6 6 0 -3.107845 -1.214841 0.160315 7 1 0 0.536911 1.382857 -1.594010 8 1 0 -4.273219 0.604669 0.175293 9 1 0 -2.302663 2.081231 -0.143815 10 6 0 0.109965 1.415017 -0.573162 11 6 0 0.627768 -1.549938 -0.355693 12 1 0 -1.711413 -2.853369 0.094476 13 1 0 -3.971443 -1.860880 0.313032 14 1 0 0.859945 -1.623251 -1.441695 15 16 0 2.197178 -0.041454 0.475167 16 8 0 3.267709 -0.041731 -0.524854 17 1 0 -0.082472 2.471212 -0.295924 18 1 0 0.680014 -2.590931 0.013848 19 8 0 1.734833 1.410992 0.780179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396147 0.000000 3 C 2.425034 1.400782 0.000000 4 C 2.808907 2.433481 1.408598 0.000000 5 C 2.423228 2.797813 2.428429 1.405405 0.000000 6 C 1.399462 2.419859 2.799118 2.429389 1.395620 7 H 4.340725 3.115600 2.186509 3.007365 4.272303 8 H 1.088440 2.157674 3.411213 3.897330 3.408890 9 H 2.156219 1.089493 2.161641 3.420765 3.887274 10 C 3.668731 2.365278 1.433501 2.536624 3.784497 11 C 4.291696 3.794676 2.511771 1.483565 2.503841 12 H 3.407275 3.886154 3.416949 2.165085 1.088360 13 H 2.159933 3.406460 3.888377 3.415313 2.156062 14 H 4.762408 4.226995 2.971090 2.136335 3.078187 15 S 5.493750 4.526565 3.202626 3.117035 4.409793 16 O 6.578039 5.553138 4.196394 4.100628 5.417652 17 H 3.955444 2.561063 2.179551 3.480478 4.604284 18 H 4.827993 4.586516 3.428335 2.162278 2.644358 19 O 5.210765 4.023810 2.970816 3.530720 4.840656 6 7 8 9 10 6 C 0.000000 7 H 4.807280 0.000000 8 H 2.160772 5.183952 0.000000 9 H 3.406597 3.264042 2.482973 0.000000 10 C 4.220005 1.106999 4.519862 2.539478 0.000000 11 C 3.785942 3.184804 5.379958 4.670943 3.017677 12 H 2.153864 5.084443 4.304348 4.975604 4.688527 13 H 1.089261 5.872299 2.487765 4.305087 5.307988 14 H 4.298441 3.027250 5.824745 5.040810 3.247753 15 S 5.442355 3.011086 6.509487 5.013730 2.752591 16 O 6.518690 3.260338 7.600896 5.973374 3.477901 17 H 4.790410 1.803657 4.611766 2.259307 1.108802 18 H 4.032735 4.289136 5.896816 5.545297 4.088663 19 O 5.543533 2.659433 6.092022 4.195755 2.114650 11 12 13 14 15 11 C 0.000000 12 H 2.715392 0.000000 13 H 4.657963 2.478011 0.000000 14 H 1.112961 3.238039 5.145663 0.000000 15 S 2.330000 4.829997 6.433388 2.822168 0.000000 16 O 3.045093 5.751568 7.511103 3.023099 1.464950 17 H 4.083830 5.581848 5.853371 4.354948 3.479206 18 H 1.105874 2.407135 4.717895 1.757096 3.002405 19 O 3.359003 5.525538 6.594312 3.861189 1.554475 16 17 18 19 16 O 0.000000 17 H 4.194163 0.000000 18 H 3.672164 5.128610 0.000000 19 O 2.482583 2.363189 4.208954 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.181781 0.696346 -0.118531 2 6 0 1.973555 1.358672 0.106720 3 6 0 0.782961 0.631197 0.231050 4 6 0 0.800911 -0.773528 0.128222 5 6 0 2.019241 -1.429808 -0.116998 6 6 0 3.201557 -0.697984 -0.236639 7 1 0 -0.734467 1.319457 1.646866 8 1 0 4.106116 1.264124 -0.207603 9 1 0 1.957492 2.445298 0.184057 10 6 0 -0.333392 1.440914 0.622251 11 6 0 -0.443542 -1.559127 0.315665 12 1 0 2.044214 -2.514230 -0.206061 13 1 0 4.142829 -1.214190 -0.421109 14 1 0 -0.644965 -1.696513 1.401591 15 16 0 -2.218809 -0.256371 -0.446012 16 8 0 -3.262025 -0.434146 0.566991 17 1 0 -0.292285 2.521442 0.376871 18 1 0 -0.358892 -2.585746 -0.086633 19 8 0 -1.965166 1.254420 -0.709770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2925067 0.6135593 0.5160913 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 6.012695305647 1.315902542066 -0.223991419480 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 3.729477998465 2.567517292204 0.201672348461 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 1.479581776023 1.192790100125 0.436621781328 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 1.513502753940 -1.461755264524 0.242305075029 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 3.815811618034 -2.701945953544 -0.221094594866 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 6.050066413469 -1.318997884145 -0.447182432309 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 H7 Shell 7 S 6 bf 25 - 25 -1.387940916734 2.493411970305 3.112124817737 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 H8 Shell 8 S 6 bf 26 - 26 7.759435278139 2.388848673107 -0.392312002327 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 H9 Shell 9 S 6 bf 27 - 27 3.699123238941 4.620943749862 0.347816618187 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 C10 Shell 10 SP 6 bf 28 - 31 -0.630020150116 2.722933551518 1.175883743281 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 C11 Shell 11 SP 6 bf 32 - 35 -0.838173461045 -2.946323220198 0.596521246844 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 H12 Shell 12 S 6 bf 36 - 36 3.863004450494 -4.751206968629 -0.389399644064 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 7.828812128390 -2.294485861484 -0.795781022847 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 -1.218807257203 -3.205944318457 2.648624084400 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 -4.192941759149 -0.484470049153 -0.842840580074 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 -6.164333648906 -0.820417239762 1.071458175504 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 H17 Shell 17 S 6 bf 52 - 52 -0.552337978356 4.764834594922 0.712182985386 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 H18 Shell 18 S 6 bf 53 - 53 -0.678208322369 -4.886352663586 -0.163711826195 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 O19 Shell 19 SP 6 bf 54 - 57 -3.713624601272 2.370510318436 -1.341271827856 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 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 332.0108573841 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) = 0.702423513492E-01 A.U. after 23 cycles NFock= 22 Conv=0.74D-08 -V/T= 1.0021 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=1.38D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.68D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.99D-06 Max=2.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.75D-07 Max=7.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.85D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.71D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=1.39D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.03D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13874 -1.12247 -1.02976 -1.01183 -0.99410 Alpha occ. eigenvalues -- -0.89927 -0.84765 -0.79578 -0.75109 -0.72598 Alpha occ. eigenvalues -- -0.63936 -0.60449 -0.59321 -0.56822 -0.54907 Alpha occ. eigenvalues -- -0.54004 -0.52160 -0.51912 -0.51115 -0.49653 Alpha occ. eigenvalues -- -0.47728 -0.46561 -0.45756 -0.43240 -0.40805 Alpha occ. eigenvalues -- -0.38809 -0.37956 -0.35813 -0.29319 Alpha virt. eigenvalues -- -0.06765 -0.02140 -0.00248 0.00721 0.05020 Alpha virt. eigenvalues -- 0.06315 0.07904 0.11930 0.13473 0.15466 Alpha virt. eigenvalues -- 0.15811 0.16168 0.16531 0.16933 0.17367 Alpha virt. eigenvalues -- 0.17831 0.18897 0.19551 0.20515 0.21235 Alpha virt. eigenvalues -- 0.21529 0.21646 0.22552 0.23846 0.24548 Alpha virt. eigenvalues -- 0.24639 0.25049 0.28352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13874 -1.12247 -1.02976 -1.01183 -0.99410 1 1 C 1S 0.04388 0.32713 -0.20942 0.09458 -0.37984 2 1PX -0.01950 -0.11963 -0.01621 0.03494 0.05490 3 1PY -0.00727 -0.05758 0.10323 -0.08895 -0.04065 4 1PZ 0.00236 0.01367 0.01172 -0.01344 -0.01088 5 2 C 1S 0.06374 0.38217 0.08290 -0.14480 -0.34956 6 1PX -0.01456 -0.02844 -0.15759 0.10662 -0.10251 7 1PY -0.02068 -0.12759 0.04054 -0.02018 0.00443 8 1PZ 0.00110 -0.00189 0.03084 -0.02277 0.01556 9 3 C 1S 0.10410 0.42320 0.31049 -0.23848 0.05048 10 1PX -0.00775 0.09452 -0.11509 0.02961 -0.11565 11 1PY -0.00626 -0.03239 0.11091 -0.10043 -0.21790 12 1PZ 0.00271 -0.00473 0.04429 -0.03406 0.00585 13 4 C 1S 0.08350 0.35961 0.00900 0.02377 0.47484 14 1PX -0.00416 0.09184 -0.10990 0.06492 -0.03534 15 1PY 0.02168 0.08300 0.10646 -0.08818 -0.09604 16 1PZ 0.00176 -0.00367 0.02825 -0.02325 0.00802 17 5 C 1S 0.04747 0.31715 -0.24968 0.20316 0.27997 18 1PX -0.00851 -0.01167 -0.07776 0.04988 -0.17162 19 1PY 0.02077 0.12934 -0.04701 0.02692 -0.00799 20 1PZ 0.00330 0.01394 0.00803 -0.00616 0.02880 21 6 C 1S 0.04093 0.31566 -0.32924 0.23350 -0.11577 22 1PX -0.01669 -0.10801 0.04823 -0.03507 -0.07458 23 1PY 0.00879 0.06158 -0.01535 -0.01138 -0.15192 24 1PZ 0.00343 0.02213 -0.00874 0.00433 -0.00023 25 7 H 1S 0.04196 0.05983 0.15721 -0.08597 0.00776 26 8 H 1S 0.01137 0.09153 -0.07616 0.03522 -0.15983 27 9 H 1S 0.02120 0.12000 0.06319 -0.07925 -0.15613 28 10 C 1S 0.08833 0.17755 0.39756 -0.22671 -0.00743 29 1PX -0.00189 0.09417 0.07765 -0.10785 -0.01549 30 1PY -0.02823 -0.04406 -0.04084 0.01166 -0.05522 31 1PZ -0.01111 -0.01746 -0.02082 -0.01315 0.00622 32 11 C 1S 0.06252 0.09147 0.02385 -0.00072 0.34241 33 1PX -0.01225 0.06921 0.00112 0.01810 0.13493 34 1PY 0.03099 0.03631 0.03561 -0.01106 0.04546 35 1PZ -0.00336 -0.00343 0.00359 -0.01056 -0.00234 36 12 H 1S 0.01312 0.08844 -0.09198 0.08006 0.13070 37 13 H 1S 0.01051 0.08858 -0.12568 0.09381 -0.04835 38 14 H 1S 0.02991 0.03488 0.01090 -0.00810 0.14119 39 15 S 1S 0.58725 -0.10225 0.02706 0.08582 0.00296 40 1PX -0.15020 0.05734 0.15069 0.14386 0.03286 41 1PY 0.13097 -0.01736 0.16761 0.25244 -0.05397 42 1PZ 0.19364 -0.03700 -0.10316 -0.15301 0.02249 43 1D 0 -0.00407 -0.00095 -0.02299 -0.03317 0.00231 44 1D+1 -0.06310 0.01489 0.02897 0.03029 0.00226 45 1D-1 -0.02410 0.00497 -0.00221 -0.01059 0.00159 46 1D+2 0.00127 -0.00131 -0.03872 -0.05990 0.00854 47 1D-2 0.02431 -0.00432 0.00610 0.00882 -0.00447 48 16 O 1S 0.53878 -0.12637 -0.31219 -0.37173 0.00276 49 1PX 0.21109 -0.04256 -0.06056 -0.06873 0.00756 50 1PY 0.05923 -0.01138 0.01194 0.02447 -0.00952 51 1PZ -0.19276 0.04376 0.06613 0.06155 0.00423 52 17 H 1S 0.02971 0.06728 0.16371 -0.09551 -0.03316 53 18 H 1S 0.01775 0.03348 -0.00662 0.00832 0.14626 54 19 O 1S 0.32815 -0.04679 0.37996 0.60318 -0.09864 55 1PX -0.04173 0.02044 0.03233 -0.02271 0.01134 56 1PY -0.18605 0.02941 -0.09892 -0.17278 0.01952 57 1PZ 0.06673 -0.00568 0.03445 0.01415 -0.00135 6 7 8 9 10 O O O O O Eigenvalues -- -0.89927 -0.84765 -0.79578 -0.75109 -0.72598 1 1 C 1S -0.14584 0.34091 0.05840 -0.16290 -0.18066 2 1PX 0.11688 0.15529 0.10895 -0.05369 -0.01423 3 1PY -0.21436 -0.04348 -0.20957 -0.06066 -0.13867 4 1PZ -0.03286 -0.02510 -0.03296 0.00169 -0.01005 5 2 C 1S -0.30300 -0.12799 -0.28341 0.10155 0.09706 6 1PX -0.11397 0.19171 -0.06790 -0.15456 -0.23780 7 1PY 0.02643 0.02936 -0.20747 0.02737 0.02634 8 1PZ 0.02504 -0.02033 -0.00724 0.02085 0.03114 9 3 C 1S -0.00347 -0.16129 0.27634 0.09057 0.15094 10 1PX -0.20473 -0.20128 -0.07165 0.06668 0.08123 11 1PY 0.13614 -0.00004 -0.28570 0.11649 0.14257 12 1PZ 0.06868 0.05211 -0.01286 -0.01262 -0.01769 13 4 C 1S -0.19850 -0.00730 0.14130 -0.15693 -0.13487 14 1PX 0.08313 -0.27523 -0.06960 -0.06803 -0.18107 15 1PY 0.01006 -0.11746 0.35307 0.04253 0.02976 16 1PZ -0.01303 0.05541 0.03219 0.00361 0.05196 17 5 C 1S 0.21638 -0.24080 -0.31584 -0.00866 -0.13195 18 1PX 0.22788 0.01244 0.02442 0.18250 0.21317 19 1PY -0.00417 -0.02952 0.18826 -0.03218 -0.03193 20 1PZ -0.03472 0.00087 0.00878 -0.03346 -0.03011 21 6 C 1S 0.37343 0.13951 0.12103 0.13214 0.21825 22 1PX -0.00694 0.17730 0.11579 0.01675 0.12407 23 1PY -0.14206 0.19005 0.17172 -0.13537 -0.11985 24 1PZ -0.00995 -0.00973 -0.00428 -0.01487 -0.02760 25 7 H 1S 0.21548 0.14500 -0.07665 -0.10746 -0.18414 26 8 H 1S -0.06987 0.21661 0.01769 -0.12038 -0.13386 27 9 H 1S -0.11676 -0.03930 -0.25439 0.06222 0.06219 28 10 C 1S 0.44096 0.22012 -0.12496 -0.13850 -0.18195 29 1PX 0.00698 -0.06524 0.04450 0.09925 0.13691 30 1PY 0.04023 0.01168 -0.17947 -0.07254 -0.05235 31 1PZ 0.04464 0.05589 -0.03933 -0.04541 -0.12447 32 11 C 1S -0.22205 0.45193 -0.17773 0.12185 0.28751 33 1PX -0.05754 0.01405 -0.01110 -0.12719 -0.02552 34 1PY -0.01290 -0.01401 0.13747 -0.00987 -0.10434 35 1PZ -0.00263 0.03992 -0.00727 0.00148 0.07614 36 12 H 1S 0.10332 -0.08750 -0.25316 0.01947 -0.03468 37 13 H 1S 0.20262 0.10092 0.06460 0.10944 0.20465 38 14 H 1S -0.09527 0.23139 -0.09549 0.07506 0.18950 39 15 S 1S -0.04316 0.07514 0.02122 0.47594 -0.28466 40 1PX -0.01864 0.09297 0.00180 0.09387 -0.01692 41 1PY -0.00051 -0.05639 0.01244 -0.03474 -0.02758 42 1PZ 0.02069 0.03256 -0.00838 -0.03613 0.01631 43 1D 0 0.00445 -0.00097 -0.00042 -0.00635 0.00134 44 1D+1 -0.00297 0.01009 0.00006 0.01130 -0.00146 45 1D-1 0.00629 0.00273 -0.00116 -0.00675 -0.00603 46 1D+2 0.00645 0.00417 0.00044 -0.01122 0.00395 47 1D-2 0.00396 -0.00473 0.00104 -0.00302 -0.00604 48 16 O 1S 0.04361 -0.08423 -0.01221 -0.43004 0.26593 49 1PX -0.00108 0.02760 0.00257 0.15473 -0.10464 50 1PY 0.00264 -0.01347 0.00483 0.01175 -0.03534 51 1PZ 0.00320 0.00867 -0.00567 -0.12996 0.09992 52 17 H 1S 0.20936 0.09706 -0.15819 -0.10136 -0.09318 53 18 H 1S -0.09647 0.20947 -0.15909 0.06131 0.17567 54 19 O 1S -0.04097 -0.09113 -0.03877 -0.37985 0.28845 55 1PX 0.04219 0.04626 -0.01558 -0.05004 0.00574 56 1PY 0.03632 -0.00139 -0.03181 -0.24884 0.16042 57 1PZ 0.03405 0.03296 -0.01374 0.00330 -0.06370 11 12 13 14 15 O O O O O Eigenvalues -- -0.63936 -0.60449 -0.59321 -0.56822 -0.54907 1 1 C 1S 0.06810 -0.05826 -0.18438 -0.03230 0.00494 2 1PX 0.33488 -0.23985 0.00249 0.05740 0.11325 3 1PY 0.24098 0.24672 -0.06543 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.57153 52 17 H 1S 0.00000 0.84514 53 18 H 1S 0.00000 0.00000 0.83739 54 19 O 1S 0.00000 0.00000 0.00000 1.92162 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64257 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.43380 57 1PZ 0.00000 1.65510 Gross orbital populations: 1 1 1 C 1S 1.10445 2 1PX 1.05001 3 1PY 1.01238 4 1PZ 1.06959 5 2 C 1S 1.10789 6 1PX 0.96092 7 1PY 1.05086 8 1PZ 0.93146 9 3 C 1S 1.08359 10 1PX 0.97237 11 1PY 1.00955 12 1PZ 1.15586 13 4 C 1S 1.09244 14 1PX 0.93543 15 1PY 0.91493 16 1PZ 0.82263 17 5 C 1S 1.11293 18 1PX 0.99317 19 1PY 1.08987 20 1PZ 1.08894 21 6 C 1S 1.10880 22 1PX 1.03223 23 1PY 0.98128 24 1PZ 0.90583 25 7 H 1S 0.84344 26 8 H 1S 0.84042 27 9 H 1S 0.85677 28 10 C 1S 1.16651 29 1PX 0.80114 30 1PY 1.07163 31 1PZ 0.91543 32 11 C 1S 1.17760 33 1PX 1.14491 34 1PY 1.14573 35 1PZ 1.17570 36 12 H 1S 0.83215 37 13 H 1S 0.85729 38 14 H 1S 0.82390 39 15 S 1S 1.86562 40 1PX 0.78903 41 1PY 0.81961 42 1PZ 0.89706 43 1D 0 0.07291 44 1D+1 0.07393 45 1D-1 0.08028 46 1D+2 0.07513 47 1D-2 0.08674 48 16 O 1S 1.88734 49 1PX 1.47854 50 1PY 1.72667 51 1PZ 1.57153 52 17 H 1S 0.84514 53 18 H 1S 0.83739 54 19 O 1S 1.92162 55 1PX 1.64257 56 1PY 1.43380 57 1PZ 1.65510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.236420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.051123 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.221366 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.765422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.284903 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028144 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843441 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840422 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856770 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.954709 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.643946 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832146 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857295 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823898 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.760301 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.664076 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845141 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837391 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.653088 Mulliken charges: 1 1 C -0.236420 2 C -0.051123 3 C -0.221366 4 C 0.234578 5 C -0.284903 6 C -0.028144 7 H 0.156559 8 H 0.159578 9 H 0.143230 10 C 0.045291 11 C -0.643946 12 H 0.167854 13 H 0.142705 14 H 0.176102 15 S 1.239699 16 O -0.664076 17 H 0.154859 18 H 0.162609 19 O -0.653088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076842 2 C 0.092107 3 C -0.221366 4 C 0.234578 5 C -0.117049 6 C 0.114562 10 C 0.356709 11 C -0.305235 15 S 1.239699 16 O -0.664076 19 O -0.653088 APT charges: 1 1 C -0.236420 2 C -0.051123 3 C -0.221366 4 C 0.234578 5 C -0.284903 6 C -0.028144 7 H 0.156559 8 H 0.159578 9 H 0.143230 10 C 0.045291 11 C -0.643946 12 H 0.167854 13 H 0.142705 14 H 0.176102 15 S 1.239699 16 O -0.664076 17 H 0.154859 18 H 0.162609 19 O -0.653088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076842 2 C 0.092107 3 C -0.221366 4 C 0.234578 5 C -0.117049 6 C 0.114562 10 C 0.356709 11 C -0.305235 15 S 1.239699 16 O -0.664076 19 O -0.653088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3448 Y= 0.7885 Z= 0.0373 Tot= 5.4027 N-N= 3.320108573841D+02 E-N=-5.929066737359D+02 KE=-3.393593604491D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.138736 -0.886104 2 O -1.122470 -1.103922 3 O -1.029758 -0.952094 4 O -1.011830 -0.868983 5 O -0.994100 -0.996139 6 O -0.899266 -0.888653 7 O -0.847655 -0.855137 8 O -0.795783 -0.783610 9 O -0.751089 -0.656516 10 O -0.725978 -0.690840 11 O -0.639360 -0.623841 12 O -0.604487 -0.545772 13 O -0.593211 -0.600314 14 O -0.568216 -0.505593 15 O -0.549073 -0.446730 16 O -0.540039 -0.487080 17 O -0.521598 -0.469560 18 O -0.519118 -0.439523 19 O -0.511149 -0.509659 20 O -0.496529 -0.376723 21 O -0.477278 -0.465253 22 O -0.465606 -0.453793 23 O -0.457558 -0.439399 24 O -0.432399 -0.314648 25 O -0.408045 -0.250100 26 O -0.388095 -0.326350 27 O -0.379560 -0.378132 28 O -0.358133 -0.352416 29 O -0.293189 -0.301083 30 V -0.067647 -0.294864 31 V -0.021399 -0.190411 32 V -0.002480 -0.280300 33 V 0.007212 -0.242356 34 V 0.050203 -0.088155 35 V 0.063149 -0.090746 36 V 0.079037 -0.231571 37 V 0.119299 -0.201386 38 V 0.134731 -0.204161 39 V 0.154658 -0.248730 40 V 0.158111 -0.192056 41 V 0.161680 -0.208611 42 V 0.165315 -0.205284 43 V 0.169334 -0.214865 44 V 0.173671 -0.217420 45 V 0.178306 -0.246668 46 V 0.188970 -0.234171 47 V 0.195508 -0.241088 48 V 0.205148 -0.225402 49 V 0.212347 -0.210586 50 V 0.215288 -0.249347 51 V 0.216463 -0.231550 52 V 0.225519 -0.082538 53 V 0.238459 -0.110664 54 V 0.245479 -0.195004 55 V 0.246387 -0.176239 56 V 0.250486 -0.101244 57 V 0.283517 -0.024828 Total kinetic energy from orbitals=-3.393593604491D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 150.573 -0.008 125.414 -4.155 -2.518 38.737 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 0.005851869 0.017909190 -0.001767046 2 6 -0.033750727 -0.002684921 0.014657015 3 6 0.022654150 0.009754311 -0.007723255 4 6 0.049763634 -0.015395795 -0.006960386 5 6 -0.019136512 -0.001056266 0.008993531 6 6 0.011000314 -0.013609791 0.000107827 7 1 0.016404576 -0.008397228 0.017549961 8 1 -0.000024463 -0.000028892 -0.000634990 9 1 -0.001818325 0.000901734 0.000167843 10 6 0.014350482 0.021877655 0.008919175 11 6 -0.024414261 0.023477796 -0.008472372 12 1 0.000643278 -0.000084191 -0.000172295 13 1 -0.000775469 -0.000386170 -0.000555418 14 1 0.009994551 0.009595565 0.015488902 15 16 0.003038406 -0.007281147 -0.002645207 16 8 -0.015405414 -0.008896241 0.003726164 17 1 0.005959874 -0.007454409 0.003578958 18 1 0.010701048 0.016290404 0.004781989 19 8 -0.055037010 -0.034531605 -0.049040395 ------------------------------------------------------------------- Cartesian Forces: Max 0.055037010 RMS 0.017016528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.133962273 RMS 0.032979900 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39545 -0.03177 -0.00081 0.00571 0.01099 Eigenvalues --- 0.01215 0.01289 0.01720 0.01895 0.02189 Eigenvalues --- 0.02698 0.02733 0.03029 0.03077 0.03532 Eigenvalues --- 0.03913 0.05628 0.06591 0.09057 0.09957 Eigenvalues --- 0.10274 0.10919 0.11024 0.11368 0.11990 Eigenvalues --- 0.12232 0.14586 0.15597 0.15780 0.16845 Eigenvalues --- 0.20236 0.24067 0.24647 0.25242 0.25513 Eigenvalues --- 0.26315 0.26399 0.27365 0.28122 0.28185 Eigenvalues --- 0.31815 0.36185 0.39630 0.45279 0.46883 Eigenvalues --- 0.52459 0.52833 0.55806 0.58996 0.65714 Eigenvalues --- 0.70766 Eigenvectors required to have negative eigenvalues: R15 R19 A21 A9 A24 1 0.43429 -0.34882 0.33941 0.27497 -0.23584 D22 R9 A8 D19 A11 1 -0.21687 -0.21366 -0.20199 -0.19155 0.17409 RFO step: Lambda0=8.666070110D-02 Lambda=-1.20479393D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.07844912 RMS(Int)= 0.00244920 Iteration 2 RMS(Cart)= 0.00618254 RMS(Int)= 0.00059141 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00059136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 -0.00548 0.00000 -0.03126 -0.03134 2.60700 R2 2.64460 0.02595 0.00000 0.02998 0.02981 2.67441 R3 2.05685 -0.00004 0.00000 0.00014 0.00014 2.05700 R4 2.64709 0.01881 0.00000 0.03904 0.03914 2.68623 R5 2.05884 0.00111 0.00000 0.00114 0.00114 2.05999 R6 2.66186 -0.03946 0.00000 0.01373 0.01390 2.67577 R7 2.70892 -0.04720 0.00000 -0.04657 -0.04657 2.66235 R8 2.65583 0.00686 0.00000 0.03409 0.03416 2.68999 R9 2.80353 -0.02488 0.00000 -0.06518 -0.06518 2.73835 R10 2.63734 0.00100 0.00000 -0.02910 -0.02919 2.60814 R11 2.05670 0.00015 0.00000 0.00089 0.00089 2.05759 R12 2.05841 0.00077 0.00000 0.00084 0.00084 2.05924 R13 2.09193 -0.00961 0.00000 -0.01520 -0.01520 2.07672 R14 2.09533 -0.00724 0.00000 -0.01056 -0.01056 2.08477 R15 3.99611 -0.08239 0.00000 0.20517 0.20517 4.20128 R16 2.10319 -0.01366 0.00000 -0.01512 -0.01512 2.08807 R17 2.08980 -0.01323 0.00000 -0.00565 -0.00565 2.08415 R18 2.76835 -0.01380 0.00000 -0.01451 -0.01451 2.75384 R19 2.93753 0.01123 0.00000 -0.10235 -0.10235 2.83518 A1 2.09266 0.00104 0.00000 0.00069 0.00056 2.09322 A2 2.09516 -0.00055 0.00000 0.00639 0.00646 2.10161 A3 2.09535 -0.00048 0.00000 -0.00710 -0.00703 2.08832 A4 2.09844 -0.02373 0.00000 0.00921 0.00934 2.10778 A5 2.09135 0.01011 0.00000 0.00284 0.00276 2.09411 A6 2.09340 0.01362 0.00000 -0.01204 -0.01213 2.08127 A7 2.09508 0.02587 0.00000 -0.01114 -0.01140 2.08369 A8 1.97445 0.10880 0.00000 0.02784 0.02707 2.00152 A9 2.20576 -0.13396 0.00000 -0.00899 -0.00985 2.19591 A10 2.08228 0.00389 0.00000 -0.00862 -0.00861 2.07367 A11 2.10385 -0.07430 0.00000 0.01821 0.01764 2.12149 A12 2.09663 0.07071 0.00000 -0.00822 -0.00877 2.08787 A13 2.09958 -0.01384 0.00000 0.00859 0.00868 2.10827 A14 2.09376 0.00623 0.00000 -0.01185 -0.01189 2.08187 A15 2.08981 0.00764 0.00000 0.00326 0.00321 2.09302 A16 2.09814 0.00682 0.00000 0.00127 0.00112 2.09927 A17 2.09286 -0.00355 0.00000 -0.00752 -0.00745 2.08541 A18 2.09218 -0.00326 0.00000 0.00626 0.00632 2.09850 A19 2.06322 0.02177 0.00000 0.04190 0.03928 2.10250 A20 2.05013 0.03535 0.00000 0.00773 0.00620 2.05633 A21 1.95975 -0.12812 0.00000 -0.09066 -0.09085 1.86889 A22 1.90200 -0.00681 0.00000 0.02773 0.02618 1.92818 A23 1.86897 0.01859 0.00000 -0.02031 -0.02022 1.84874 A24 1.54595 0.06090 0.00000 0.01689 0.01709 1.56304 A25 1.91820 0.01826 0.00000 0.06174 0.06069 1.97889 A26 1.96212 0.01772 0.00000 0.02041 0.01936 1.98149 A27 1.82782 0.00146 0.00000 0.01014 0.00829 1.83611 A28 1.92994 0.02321 0.00000 0.07074 0.07074 2.00068 A29 1.67573 -0.03968 0.00000 0.03317 0.03317 1.70890 D1 0.01346 0.00070 0.00000 0.01492 0.01502 0.02848 D2 -3.12614 -0.00356 0.00000 0.00421 0.00439 -3.12175 D3 -3.13401 0.00237 0.00000 0.01246 0.01247 -3.12153 D4 0.00958 -0.00189 0.00000 0.00175 0.00184 0.01142 D5 -0.01092 0.00239 0.00000 0.00526 0.00520 -0.00572 D6 3.13222 0.00029 0.00000 -0.00192 -0.00190 3.13032 D7 3.13655 0.00072 0.00000 0.00767 0.00768 -3.13896 D8 -0.00350 -0.00138 0.00000 0.00049 0.00058 -0.00291 D9 -0.00065 -0.00473 0.00000 -0.02674 -0.02666 -0.02731 D10 3.01468 -0.00923 0.00000 0.03405 0.03457 3.04924 D11 3.13895 -0.00048 0.00000 -0.01600 -0.01609 3.12286 D12 -0.12891 -0.00497 0.00000 0.04479 0.04514 -0.08377 D13 -0.01458 0.00542 0.00000 0.01844 0.01820 0.00361 D14 3.09579 0.01788 0.00000 0.06868 0.06863 -3.11876 D15 -3.01183 -0.01053 0.00000 -0.05386 -0.05326 -3.06508 D16 0.09855 0.00193 0.00000 -0.00362 -0.00282 0.09573 D17 -1.89922 -0.03426 0.00000 -0.10425 -0.10529 -2.00450 D18 0.43966 0.02542 0.00000 0.00402 0.00434 0.44400 D19 2.19424 0.04150 0.00000 -0.02593 -0.02589 2.16834 D20 1.10655 -0.02357 0.00000 -0.03878 -0.03936 1.06719 D21 -2.83776 0.03611 0.00000 0.06949 0.07027 -2.76749 D22 -1.08318 0.05219 0.00000 0.03954 0.04004 -1.04314 D23 0.01715 -0.00246 0.00000 0.00173 0.00169 0.01884 D24 -3.13337 0.00092 0.00000 0.00259 0.00243 -3.13095 D25 -3.09335 -0.01223 0.00000 -0.04878 -0.04823 -3.14159 D26 0.03931 -0.00885 0.00000 -0.04792 -0.04750 -0.00819 D27 -1.41777 0.00686 0.00000 0.05856 0.05916 -1.35861 D28 2.83694 -0.01736 0.00000 -0.00581 -0.00660 2.83034 D29 1.69234 0.01820 0.00000 0.10921 0.11001 1.80235 D30 -0.33613 -0.00602 0.00000 0.04485 0.04425 -0.29188 D31 -0.00448 -0.00155 0.00000 -0.01364 -0.01362 -0.01810 D32 3.13557 0.00054 0.00000 -0.00648 -0.00648 3.12909 D33 -3.13716 -0.00492 0.00000 -0.01442 -0.01428 3.13175 D34 0.00289 -0.00282 0.00000 -0.00726 -0.00714 -0.00425 D35 1.10254 -0.05339 0.00000 -0.00146 -0.00021 1.10232 D36 -1.18970 0.00118 0.00000 0.02932 0.02772 -1.16198 D37 -3.09962 -0.01251 0.00000 -0.00347 -0.00312 -3.10274 D38 1.66526 -0.02163 0.00000 -0.00062 -0.00062 1.66465 Item Value Threshold Converged? Maximum Force 0.133962 0.000450 NO RMS Force 0.032980 0.000300 NO Maximum Displacement 0.331326 0.001800 NO RMS Displacement 0.082111 0.001200 NO Predicted change in Energy=-1.843991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.279722 0.173756 0.115484 2 6 0 -2.210138 1.013208 -0.117985 3 6 0 -0.903444 0.488888 -0.313638 4 6 0 -0.696897 -0.909672 -0.234285 5 6 0 -1.811005 -1.753435 0.036131 6 6 0 -3.075605 -1.224340 0.196488 7 1 0 0.557290 1.418776 -1.641834 8 1 0 -4.281018 0.580251 0.245998 9 1 0 -2.363447 2.091572 -0.162090 10 6 0 0.069792 1.447818 -0.657353 11 6 0 0.619769 -1.492218 -0.398131 12 1 0 -1.659123 -2.829173 0.108728 13 1 0 -3.923961 -1.879811 0.391686 14 1 0 0.944671 -1.552101 -1.452543 15 16 0 2.135066 -0.119542 0.521656 16 8 0 3.254400 -0.217061 -0.406363 17 1 0 -0.101515 2.491073 -0.342150 18 1 0 0.696319 -2.522818 -0.012956 19 8 0 1.706037 1.282727 0.838698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379565 0.000000 3 C 2.435190 1.421492 0.000000 4 C 2.822613 2.449672 1.415955 0.000000 5 C 2.424354 2.799531 2.444180 1.423481 0.000000 6 C 1.415237 2.419617 2.813122 2.437793 1.380170 7 H 4.400103 3.185162 2.182325 2.995972 4.299687 8 H 1.088515 2.146737 3.424842 3.911070 3.404571 9 H 2.143508 1.090099 2.173285 3.433666 3.889545 10 C 3.666027 2.382831 1.408856 2.514867 3.777080 11 C 4.271452 3.789989 2.500420 1.449074 2.483038 12 H 3.412326 3.888304 3.429135 2.174401 1.088830 13 H 2.169901 3.400958 3.902786 3.427383 2.146387 14 H 4.825225 4.279566 2.979643 2.142806 3.138540 15 S 5.437916 4.535753 3.209431 3.035747 4.298466 16 O 6.566568 5.608734 4.218368 4.015229 5.311739 17 H 3.959846 2.584690 2.157000 3.454154 4.591437 18 H 4.805925 4.578428 3.423452 2.142960 2.623172 19 O 5.158551 4.040336 2.960989 3.425200 4.715080 6 7 8 9 10 6 C 0.000000 7 H 4.854216 0.000000 8 H 2.170719 5.260823 0.000000 9 H 3.410427 3.342604 2.475420 0.000000 10 C 4.214616 1.098955 4.527501 2.565220 0.000000 11 C 3.752482 3.166162 5.359827 4.668923 3.002246 12 H 2.142338 5.101178 4.303179 4.978267 4.676396 13 H 1.089704 5.924314 2.490104 4.302761 5.303175 14 H 4.357677 3.002000 5.894048 5.087757 3.224478 15 S 5.336422 3.088120 6.460018 5.058967 2.848163 16 O 6.437934 3.387735 7.605511 6.078622 3.602297 17 H 4.789533 1.809150 4.633077 2.303987 1.103213 18 H 3.994662 4.267169 5.871114 5.538682 4.071085 19 O 5.437087 2.737000 6.057194 4.268080 2.223224 11 12 13 14 15 11 C 0.000000 12 H 2.690298 0.000000 13 H 4.628124 2.472013 0.000000 14 H 1.104959 3.293664 5.216528 0.000000 15 S 2.241956 4.680649 6.310883 2.714171 0.000000 16 O 2.927007 5.588484 7.411511 2.865602 1.457270 17 H 4.048455 5.561874 5.852712 4.321428 3.544540 18 H 1.102885 2.378396 4.682327 1.753961 2.851585 19 O 3.226460 5.363290 6.472894 3.723670 1.500313 16 17 18 19 16 O 0.000000 17 H 4.312804 0.000000 18 H 3.466275 5.087633 0.000000 19 O 2.489371 2.474217 4.028277 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.184928 0.608073 -0.186537 2 6 0 2.041989 1.331021 0.085922 3 6 0 0.801321 0.673605 0.307703 4 6 0 0.736412 -0.737770 0.214238 5 6 0 1.923072 -1.460038 -0.096353 6 6 0 3.122344 -0.802574 -0.281708 7 1 0 -0.710336 1.434220 1.685709 8 1 0 4.135671 1.116314 -0.337016 9 1 0 2.085660 2.418848 0.141068 10 6 0 -0.255023 1.524019 0.689552 11 6 0 -0.509091 -1.453766 0.403672 12 1 0 1.879785 -2.544788 -0.179979 13 1 0 4.027558 -1.365581 -0.507684 14 1 0 -0.797686 -1.558391 1.465133 15 16 0 -2.180682 -0.233100 -0.457795 16 8 0 -3.258843 -0.455022 0.497169 17 1 0 -0.199548 2.582792 0.384593 18 1 0 -0.490484 -2.482408 0.006298 19 8 0 -1.905584 1.209169 -0.766210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2750155 0.6238413 0.5267905 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 332.9639862568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.011108 0.000695 0.010718 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.525435324062E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003847019 0.013761391 -0.001464430 2 6 -0.024412339 -0.002162134 0.015230942 3 6 0.015664048 0.008700832 -0.008084131 4 6 0.035536339 -0.012012444 -0.005941105 5 6 -0.014055996 -0.000574963 0.010116106 6 6 0.008238222 -0.010497194 0.000263162 7 1 0.016833414 -0.008868521 0.017197026 8 1 -0.000380456 -0.000580872 -0.000717193 9 1 -0.000540418 0.000696005 -0.000100103 10 6 -0.001345160 0.016019951 -0.000800348 11 6 -0.019487024 0.011441896 -0.006735430 12 1 0.000980413 -0.000093545 -0.000498163 13 1 -0.000975799 0.000117926 -0.000762729 14 1 0.009530454 0.010908703 0.011795052 15 16 0.005835037 -0.007080377 -0.001724337 16 8 -0.010350292 -0.006677974 0.001227273 17 1 0.005847168 -0.005599393 0.001988290 18 1 0.007650702 0.011111545 0.003277622 19 8 -0.038415332 -0.018610833 -0.034267505 ------------------------------------------------------------------- Cartesian Forces: Max 0.038415332 RMS 0.012334167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095116327 RMS 0.023536153 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.40348 -0.01999 -0.00033 0.00565 0.01093 Eigenvalues --- 0.01216 0.01288 0.01713 0.01896 0.02192 Eigenvalues --- 0.02695 0.02728 0.03033 0.03078 0.03558 Eigenvalues --- 0.03939 0.05602 0.06587 0.09085 0.09951 Eigenvalues --- 0.10367 0.10919 0.11024 0.11368 0.11978 Eigenvalues --- 0.12290 0.14544 0.15586 0.15777 0.16821 Eigenvalues --- 0.20260 0.24066 0.24646 0.25242 0.25514 Eigenvalues --- 0.26315 0.26400 0.27374 0.28121 0.28192 Eigenvalues --- 0.31909 0.36157 0.40092 0.45279 0.46875 Eigenvalues --- 0.52465 0.52829 0.56201 0.59232 0.66331 Eigenvalues --- 0.70754 Eigenvectors required to have negative eigenvalues: R15 R19 A21 A9 A24 1 -0.44473 0.34711 -0.33386 -0.27540 0.23726 R9 D22 A8 D19 A11 1 0.21304 0.20808 0.20092 0.19230 -0.17521 RFO step: Lambda0=4.522146612D-02 Lambda=-8.17081207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.08542714 RMS(Int)= 0.00266872 Iteration 2 RMS(Cart)= 0.00751245 RMS(Int)= 0.00069161 Iteration 3 RMS(Cart)= 0.00004022 RMS(Int)= 0.00069149 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60700 -0.00353 0.00000 -0.02092 -0.02097 2.58603 R2 2.67441 0.01904 0.00000 0.02099 0.02089 2.69530 R3 2.05700 0.00005 0.00000 0.00050 0.00050 2.05749 R4 2.68623 0.01448 0.00000 0.03057 0.03062 2.71685 R5 2.05999 0.00077 0.00000 0.00090 0.00090 2.06089 R6 2.67577 -0.02468 0.00000 0.01648 0.01659 2.69235 R7 2.66235 -0.03190 0.00000 -0.03251 -0.03251 2.62984 R8 2.68999 0.00568 0.00000 0.02354 0.02358 2.71357 R9 2.73835 -0.01649 0.00000 -0.03883 -0.03883 2.69952 R10 2.60814 0.00088 0.00000 -0.01901 -0.01907 2.58908 R11 2.05759 0.00020 0.00000 0.00102 0.00102 2.05861 R12 2.05924 0.00055 0.00000 0.00042 0.00042 2.05966 R13 2.07672 -0.00770 0.00000 -0.01536 -0.01536 2.06136 R14 2.08477 -0.00563 0.00000 -0.01148 -0.01148 2.07329 R15 4.20128 -0.05259 0.00000 0.22782 0.22782 4.42911 R16 2.08807 -0.00904 0.00000 -0.00660 -0.00660 2.08147 R17 2.08415 -0.00871 0.00000 -0.00098 -0.00098 2.08317 R18 2.75384 -0.00828 0.00000 -0.00581 -0.00581 2.74803 R19 2.83518 0.01167 0.00000 -0.06713 -0.06713 2.76806 A1 2.09322 0.00097 0.00000 0.00083 0.00074 2.09396 A2 2.10161 0.00012 0.00000 0.00570 0.00575 2.10736 A3 2.08832 -0.00109 0.00000 -0.00654 -0.00649 2.08182 A4 2.10778 -0.01634 0.00000 0.00892 0.00898 2.11675 A5 2.09411 0.00772 0.00000 0.00271 0.00266 2.09677 A6 2.08127 0.00860 0.00000 -0.01169 -0.01174 2.06953 A7 2.08369 0.01733 0.00000 -0.01260 -0.01275 2.07094 A8 2.00152 0.07821 0.00000 0.01685 0.01638 2.01790 A9 2.19591 -0.09512 0.00000 -0.00123 -0.00171 2.19420 A10 2.07367 0.00228 0.00000 -0.00472 -0.00472 2.06894 A11 2.12149 -0.05154 0.00000 0.01699 0.01664 2.13813 A12 2.08787 0.04911 0.00000 -0.01291 -0.01321 2.07466 A13 2.10827 -0.00932 0.00000 0.00735 0.00740 2.11567 A14 2.08187 0.00357 0.00000 -0.00982 -0.00985 2.07202 A15 2.09302 0.00576 0.00000 0.00247 0.00245 2.09547 A16 2.09927 0.00498 0.00000 -0.00026 -0.00036 2.09891 A17 2.08541 -0.00318 0.00000 -0.00594 -0.00590 2.07951 A18 2.09850 -0.00181 0.00000 0.00617 0.00621 2.10471 A19 2.10250 0.01453 0.00000 0.03440 0.03024 2.13275 A20 2.05633 0.02431 0.00000 0.00419 0.00238 2.05871 A21 1.86889 -0.09488 0.00000 -0.11704 -0.11780 1.75109 A22 1.92818 -0.00519 0.00000 0.03952 0.03763 1.96581 A23 1.84874 0.00917 0.00000 -0.02221 -0.02274 1.82600 A24 1.56304 0.04612 0.00000 0.03231 0.03244 1.59548 A25 1.97889 0.01523 0.00000 0.04448 0.04386 2.02275 A26 1.98149 0.01308 0.00000 0.01271 0.01208 1.99357 A27 1.83611 0.00066 0.00000 0.00639 0.00538 1.84149 A28 2.00068 0.01962 0.00000 0.05393 0.05393 2.05461 A29 1.70890 -0.02063 0.00000 0.05033 0.05033 1.75923 D1 0.02848 0.00191 0.00000 0.01208 0.01212 0.04060 D2 -3.12175 -0.00126 0.00000 0.00276 0.00282 -3.11894 D3 -3.12153 0.00247 0.00000 0.01097 0.01098 -3.11055 D4 0.01142 -0.00070 0.00000 0.00165 0.00168 0.01310 D5 -0.00572 0.00172 0.00000 0.00534 0.00532 -0.00040 D6 3.13032 -0.00027 0.00000 -0.00008 -0.00004 3.13029 D7 -3.13896 0.00116 0.00000 0.00639 0.00638 -3.13257 D8 -0.00291 -0.00083 0.00000 0.00097 0.00102 -0.00189 D9 -0.02731 -0.00540 0.00000 -0.02336 -0.02324 -0.05055 D10 3.04924 -0.00254 0.00000 0.02412 0.02428 3.07352 D11 3.12286 -0.00225 0.00000 -0.01418 -0.01415 3.10871 D12 -0.08377 0.00060 0.00000 0.03330 0.03337 -0.05040 D13 0.00361 0.00479 0.00000 0.01739 0.01718 0.02079 D14 -3.11876 0.01318 0.00000 0.05659 0.05664 -3.06212 D15 -3.06508 -0.00605 0.00000 -0.03647 -0.03625 -3.10133 D16 0.09573 0.00234 0.00000 0.00272 0.00321 0.09894 D17 -2.00450 -0.02990 0.00000 -0.10592 -0.10670 -2.11120 D18 0.44400 0.02024 0.00000 0.02938 0.02968 0.47368 D19 2.16834 0.02981 0.00000 0.00164 0.00159 2.16994 D20 1.06719 -0.02134 0.00000 -0.05532 -0.05575 1.01145 D21 -2.76749 0.02880 0.00000 0.07998 0.08063 -2.68686 D22 -1.04314 0.03837 0.00000 0.05224 0.05254 -0.99060 D23 0.01884 -0.00091 0.00000 -0.00058 -0.00064 0.01820 D24 -3.13095 0.00102 0.00000 -0.00037 -0.00049 -3.13144 D25 -3.14159 -0.01026 0.00000 -0.03867 -0.03831 3.10329 D26 -0.00819 -0.00833 0.00000 -0.03846 -0.03816 -0.04635 D27 -1.35861 0.00937 0.00000 0.05388 0.05420 -1.30441 D28 2.83034 -0.01277 0.00000 0.00241 0.00201 2.83235 D29 1.80235 0.01834 0.00000 0.09329 0.09369 1.89604 D30 -0.29188 -0.00380 0.00000 0.04182 0.04150 -0.25038 D31 -0.01810 -0.00238 0.00000 -0.01110 -0.01106 -0.02915 D32 3.12909 -0.00038 0.00000 -0.00560 -0.00558 3.12351 D33 3.13175 -0.00431 0.00000 -0.01125 -0.01115 3.12060 D34 -0.00425 -0.00231 0.00000 -0.00575 -0.00567 -0.00993 D35 1.10232 -0.03463 0.00000 -0.00275 -0.00050 1.10182 D36 -1.16198 0.00125 0.00000 0.04277 0.04034 -1.12163 D37 -3.10274 -0.00824 0.00000 -0.00604 -0.00586 -3.10860 D38 1.66465 -0.01456 0.00000 -0.01439 -0.01439 1.65026 Item Value Threshold Converged? Maximum Force 0.095116 0.000450 NO RMS Force 0.023536 0.000300 NO Maximum Displacement 0.387139 0.001800 NO RMS Displacement 0.092195 0.001200 NO Predicted change in Energy=-1.698304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.277803 0.172392 0.138851 2 6 0 -2.246613 1.028234 -0.138426 3 6 0 -0.918311 0.539586 -0.391032 4 6 0 -0.673895 -0.860141 -0.286701 5 6 0 -1.771714 -1.725758 0.041142 6 6 0 -3.034896 -1.230082 0.230341 7 1 0 0.563601 1.469183 -1.688768 8 1 0 -4.286209 0.549810 0.300434 9 1 0 -2.425303 2.102924 -0.188089 10 6 0 0.020845 1.504288 -0.743209 11 6 0 0.631159 -1.424053 -0.426427 12 1 0 -1.586103 -2.795423 0.131089 13 1 0 -3.864014 -1.898415 0.462348 14 1 0 1.027714 -1.470534 -1.452977 15 16 0 2.058976 -0.250926 0.556928 16 8 0 3.212885 -0.421926 -0.311368 17 1 0 -0.134774 2.529041 -0.383520 18 1 0 0.727038 -2.446944 -0.026785 19 8 0 1.654887 1.116644 0.891709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368466 0.000000 3 C 2.445978 1.437697 0.000000 4 C 2.833295 2.461989 1.424732 0.000000 5 C 2.425041 2.800401 2.459035 1.435960 0.000000 6 C 1.426291 2.420200 2.828031 2.445101 1.370080 7 H 4.447274 3.239646 2.178150 2.987129 4.319021 8 H 1.088777 2.140429 3.438163 3.921926 3.401195 9 H 2.135556 1.090576 2.180880 3.443387 3.890826 10 C 3.665114 2.394527 1.391652 2.506310 3.776463 11 C 4.260065 3.791864 2.501597 1.428525 2.466464 12 H 3.416113 3.889635 3.441052 2.179905 1.089369 13 H 2.176358 3.397380 3.917815 3.437434 2.141248 14 H 4.875510 4.323553 2.992545 2.151337 3.183446 15 S 5.369842 4.545093 3.223008 2.924284 4.137071 16 O 6.533371 5.651459 4.242361 3.911482 5.164346 17 H 3.962991 2.602376 2.138205 3.433160 4.578562 18 H 4.788226 4.575143 3.429171 2.132631 2.601632 19 O 5.078370 4.036174 2.932536 3.274073 4.532583 6 7 8 9 10 6 C 0.000000 7 H 4.890623 0.000000 8 H 2.176858 5.321920 0.000000 9 H 3.414031 3.404000 2.472607 0.000000 10 C 4.214514 1.090825 4.533313 2.578792 0.000000 11 C 3.729467 3.157355 5.348361 4.673150 3.007992 12 H 2.135215 5.110770 4.302305 4.979953 4.672707 13 H 1.089924 5.964210 2.489633 4.301589 5.303196 14 H 4.404109 2.985454 5.949287 5.127658 3.219802 15 S 5.197398 3.199699 6.400652 5.119026 2.987492 16 O 6.323079 3.534434 7.586499 6.178934 3.753119 17 H 4.787331 1.820632 4.649684 2.338011 1.097139 18 H 3.962199 4.257341 5.849808 5.537561 4.077280 19 O 5.285697 2.823836 5.997293 4.334359 2.343782 11 12 13 14 15 11 C 0.000000 12 H 2.666032 0.000000 13 H 4.606682 2.470472 0.000000 14 H 1.101464 3.331161 5.270727 0.000000 15 S 2.093293 4.465692 6.148576 2.567229 0.000000 16 O 2.771788 5.372108 7.270568 2.679145 1.454195 17 H 4.026842 5.542662 5.850222 4.300201 3.664042 18 H 1.102367 2.344565 4.649505 1.754368 2.633871 19 O 3.039843 5.136811 6.303428 3.547449 1.464792 16 17 18 19 16 O 0.000000 17 H 4.463208 0.000000 18 H 3.218869 5.062649 0.000000 19 O 2.498389 2.612271 3.795221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.185572 0.475689 -0.248183 2 6 0 2.121126 1.283786 0.046153 3 6 0 0.829999 0.733633 0.358075 4 6 0 0.656029 -0.679050 0.295461 5 6 0 1.785719 -1.494737 -0.051580 6 6 0 3.013702 -0.939333 -0.297960 7 1 0 -0.652483 1.617836 1.686522 8 1 0 4.166471 0.900553 -0.454976 9 1 0 2.244682 2.367191 0.064141 10 6 0 -0.145704 1.657062 0.721360 11 6 0 -0.611882 -1.305993 0.495527 12 1 0 1.653584 -2.574501 -0.109680 13 1 0 3.868202 -1.569540 -0.544138 14 1 0 -0.969324 -1.346969 1.536575 15 16 0 -2.132910 -0.233501 -0.462656 16 8 0 -3.245176 -0.441957 0.450632 17 1 0 -0.056854 2.679077 0.332381 18 1 0 -0.667749 -2.342244 0.123675 19 8 0 -1.813243 1.144242 -0.843774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2473156 0.6394491 0.5414105 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 334.2984338896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 0.022311 0.001159 0.015234 Ang= 3.10 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) = 0.383563383800E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001298928 0.007789470 -0.000705443 2 6 -0.014352572 -0.000960171 0.013154232 3 6 0.006718857 0.003500222 -0.005902054 4 6 0.017482977 -0.006824544 -0.004583907 5 6 -0.006978624 0.000277774 0.008477365 6 6 0.004092312 -0.005820570 0.000664374 7 1 0.015914866 -0.007885649 0.015606919 8 1 -0.000453877 -0.000811572 -0.000600580 9 1 0.000127515 0.000544462 -0.000262558 10 6 -0.004284238 0.011085144 -0.002544659 11 6 -0.011416102 0.001817754 -0.004839597 12 1 0.000960106 -0.000063954 -0.000738016 13 1 -0.000939506 0.000371805 -0.000774465 14 1 0.006856357 0.009646561 0.006720001 15 16 0.011560998 -0.010088458 -0.000075590 16 8 -0.005109552 -0.004453769 -0.000230316 17 1 0.005000023 -0.002976400 -0.000593209 18 1 0.004005976 0.005228619 0.001025167 19 8 -0.030484443 -0.000376724 -0.023797664 ------------------------------------------------------------------- Cartesian Forces: Max 0.030484443 RMS 0.008366159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051482747 RMS 0.012809248 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.42894 -0.00692 0.00532 0.00943 0.01117 Eigenvalues --- 0.01228 0.01340 0.01691 0.01910 0.02278 Eigenvalues --- 0.02683 0.02725 0.03044 0.03080 0.03632 Eigenvalues --- 0.04456 0.05518 0.06577 0.09038 0.09930 Eigenvalues --- 0.10418 0.10918 0.11019 0.11381 0.11990 Eigenvalues --- 0.12499 0.14551 0.15591 0.15772 0.16848 Eigenvalues --- 0.20802 0.24060 0.24647 0.25262 0.25516 Eigenvalues --- 0.26313 0.26400 0.27375 0.28121 0.28181 Eigenvalues --- 0.32190 0.36189 0.41378 0.45267 0.46882 Eigenvalues --- 0.52477 0.52818 0.56861 0.59876 0.69848 Eigenvalues --- 0.71756 Eigenvectors required to have negative eigenvalues: R15 R19 A21 A9 A24 1 -0.49836 0.34473 -0.29411 -0.27466 0.22465 R9 A8 D19 D22 A11 1 0.20772 0.19726 0.18329 0.17944 -0.17847 RFO step: Lambda0=1.239177710D-02 Lambda=-4.12638599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.10157238 RMS(Int)= 0.01174122 Iteration 2 RMS(Cart)= 0.02171162 RMS(Int)= 0.00154817 Iteration 3 RMS(Cart)= 0.00025843 RMS(Int)= 0.00153424 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00153424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58603 -0.00119 0.00000 -0.02483 -0.02507 2.56095 R2 2.69530 0.01036 0.00000 0.02522 0.02459 2.71989 R3 2.05749 0.00005 0.00000 -0.00093 -0.00093 2.05656 R4 2.71685 0.01048 0.00000 0.03165 0.03209 2.74895 R5 2.06089 0.00053 0.00000 0.00107 0.00107 2.06196 R6 2.69235 -0.01205 0.00000 0.02033 0.02093 2.71328 R7 2.62984 -0.01224 0.00000 -0.02258 -0.02258 2.60726 R8 2.71357 0.00330 0.00000 0.03368 0.03385 2.74742 R9 2.69952 -0.00738 0.00000 -0.05926 -0.05926 2.64026 R10 2.58908 0.00143 0.00000 -0.02513 -0.02551 2.56357 R11 2.05861 0.00017 0.00000 0.00076 0.00076 2.05937 R12 2.05966 0.00032 0.00000 -0.00006 -0.00006 2.05960 R13 2.06136 -0.00536 0.00000 -0.01590 -0.01590 2.04546 R14 2.07329 -0.00368 0.00000 -0.01093 -0.01093 2.06236 R15 4.42911 -0.03110 0.00000 -0.17458 -0.17458 4.25453 R16 2.08147 -0.00420 0.00000 -0.01548 -0.01548 2.06598 R17 2.08317 -0.00413 0.00000 -0.00857 -0.00857 2.07460 R18 2.74803 -0.00339 0.00000 -0.02154 -0.02154 2.72649 R19 2.76806 0.01543 0.00000 -0.00778 -0.00778 2.76028 A1 2.09396 0.00043 0.00000 -0.00227 -0.00258 2.09138 A2 2.10736 0.00063 0.00000 0.01414 0.01429 2.12165 A3 2.08182 -0.00106 0.00000 -0.01191 -0.01177 2.07005 A4 2.11675 -0.00838 0.00000 0.01534 0.01625 2.13300 A5 2.09677 0.00445 0.00000 0.00936 0.00892 2.10569 A6 2.06953 0.00391 0.00000 -0.02488 -0.02538 2.04415 A7 2.07094 0.00822 0.00000 -0.01545 -0.01696 2.05398 A8 2.01790 0.04334 0.00000 0.05204 0.04733 2.06523 A9 2.19420 -0.05148 0.00000 -0.03416 -0.03782 2.15638 A10 2.06894 0.00138 0.00000 -0.00991 -0.00951 2.05944 A11 2.13813 -0.02825 0.00000 0.02835 0.02632 2.16445 A12 2.07466 0.02664 0.00000 -0.02268 -0.02406 2.05060 A13 2.11567 -0.00450 0.00000 0.01203 0.01229 2.12796 A14 2.07202 0.00113 0.00000 -0.02042 -0.02057 2.05145 A15 2.09547 0.00337 0.00000 0.00833 0.00816 2.10363 A16 2.09891 0.00270 0.00000 -0.00154 -0.00199 2.09692 A17 2.07951 -0.00223 0.00000 -0.01218 -0.01196 2.06755 A18 2.10471 -0.00048 0.00000 0.01366 0.01387 2.11859 A19 2.13275 0.00771 0.00000 0.01907 0.01618 2.14893 A20 2.05871 0.01225 0.00000 0.01671 0.01510 2.07381 A21 1.75109 -0.04925 0.00000 0.00338 0.00328 1.75437 A22 1.96581 -0.00328 0.00000 0.01986 0.01803 1.98383 A23 1.82600 -0.00117 0.00000 -0.12386 -0.12380 1.70220 A24 1.59548 0.02369 0.00000 0.01846 0.01847 1.61395 A25 2.02275 0.00873 0.00000 0.07109 0.06709 2.08984 A26 1.99357 0.00762 0.00000 0.03588 0.03175 2.02532 A27 1.84149 0.00054 0.00000 0.04192 0.03629 1.87779 A28 2.05461 0.01360 0.00000 0.06888 0.06888 2.12349 A29 1.75923 0.00560 0.00000 0.09253 0.09253 1.85176 D1 0.04060 0.00164 0.00000 0.02636 0.02696 0.06756 D2 -3.11894 -0.00007 0.00000 0.01469 0.01590 -3.10304 D3 -3.11055 0.00173 0.00000 0.02139 0.02137 -3.08918 D4 0.01310 0.00002 0.00000 0.00971 0.01031 0.02341 D5 -0.00040 0.00080 0.00000 0.00598 0.00561 0.00521 D6 3.13029 -0.00017 0.00000 -0.00005 -0.00014 3.13015 D7 -3.13257 0.00070 0.00000 0.01074 0.01089 -3.12168 D8 -0.00189 -0.00027 0.00000 0.00471 0.00515 0.00326 D9 -0.05055 -0.00356 0.00000 -0.03913 -0.03904 -0.08959 D10 3.07352 0.00056 0.00000 0.10252 0.10587 -3.10380 D11 3.10871 -0.00189 0.00000 -0.02797 -0.02868 3.08004 D12 -0.05040 0.00224 0.00000 0.11368 0.11623 0.06583 D13 0.02079 0.00271 0.00000 0.02023 0.01947 0.04027 D14 -3.06212 0.00651 0.00000 0.10628 0.10604 -2.95608 D15 -3.10133 -0.00300 0.00000 -0.13806 -0.13458 3.04727 D16 0.09894 0.00080 0.00000 -0.05201 -0.04801 0.05092 D17 -2.11120 -0.02234 0.00000 -0.30445 -0.30541 -2.41662 D18 0.47368 0.01058 0.00000 -0.18544 -0.18561 0.28807 D19 2.16994 0.01364 0.00000 -0.15796 -0.15824 2.01170 D20 1.01145 -0.01710 0.00000 -0.15104 -0.15107 0.86038 D21 -2.68686 0.01582 0.00000 -0.03204 -0.03126 -2.71812 D22 -0.99060 0.01888 0.00000 -0.00455 -0.00389 -0.99449 D23 0.01820 -0.00001 0.00000 0.01041 0.01076 0.02897 D24 -3.13144 0.00048 0.00000 0.00072 0.00043 -3.13101 D25 3.10329 -0.00552 0.00000 -0.07072 -0.06839 3.03490 D26 -0.04635 -0.00504 0.00000 -0.08042 -0.07873 -0.12508 D27 -1.30441 0.00900 0.00000 0.19383 0.19564 -1.10877 D28 2.83235 -0.00582 0.00000 0.04336 0.04174 2.87410 D29 1.89604 0.01364 0.00000 0.27973 0.28135 2.17739 D30 -0.25038 -0.00118 0.00000 0.12927 0.12745 -0.12293 D31 -0.02915 -0.00178 0.00000 -0.02437 -0.02441 -0.05356 D32 3.12351 -0.00078 0.00000 -0.01809 -0.01832 3.10518 D33 3.12060 -0.00226 0.00000 -0.01442 -0.01364 3.10696 D34 -0.00993 -0.00126 0.00000 -0.00814 -0.00756 -0.01748 D35 1.10182 -0.01406 0.00000 0.02834 0.02969 1.13151 D36 -1.12163 0.00085 0.00000 0.05854 0.05726 -1.06438 D37 -3.10860 -0.00258 0.00000 0.04998 0.04991 -3.05869 D38 1.65026 -0.00769 0.00000 0.05143 0.05143 1.70168 Item Value Threshold Converged? Maximum Force 0.051483 0.000450 NO RMS Force 0.012809 0.000300 NO Maximum Displacement 0.505200 0.001800 NO RMS Displacement 0.113520 0.001200 NO Predicted change in Energy=-2.273960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268850 0.179132 0.209386 2 6 0 -2.271575 1.027991 -0.139102 3 6 0 -0.949256 0.556148 -0.519799 4 6 0 -0.685795 -0.850977 -0.409651 5 6 0 -1.770210 -1.716395 0.024903 6 6 0 -3.010161 -1.234409 0.290471 7 1 0 0.710194 1.387851 -1.643125 8 1 0 -4.267803 0.540421 0.445877 9 1 0 -2.443316 2.105091 -0.169909 10 6 0 0.019810 1.492482 -0.816061 11 6 0 0.584348 -1.420182 -0.531361 12 1 0 -1.559224 -2.781691 0.115643 13 1 0 -3.825501 -1.895707 0.583339 14 1 0 1.123736 -1.345041 -1.479336 15 16 0 1.997807 -0.248076 0.627569 16 8 0 3.252440 -0.485802 -0.044028 17 1 0 -0.133969 2.526264 -0.501900 18 1 0 0.686164 -2.452756 -0.172673 19 8 0 1.488631 1.103557 0.845295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355198 0.000000 3 C 2.460563 1.454681 0.000000 4 C 2.848948 2.473543 1.435808 0.000000 5 C 2.423422 2.794624 2.476917 1.453872 0.000000 6 C 1.439303 2.418367 2.847799 2.457614 1.356582 7 H 4.552537 3.358948 2.169646 2.912489 4.309416 8 H 1.088285 2.136551 3.456231 3.936839 3.392404 9 H 2.129481 1.091140 2.180336 3.447418 3.885200 10 C 3.686694 2.434024 1.379703 2.480896 3.769388 11 C 4.237174 3.782026 2.501590 1.397165 2.437440 12 H 3.420245 3.884072 3.452103 2.183225 1.089772 13 H 2.180517 3.388896 3.937168 3.454743 2.137341 14 H 4.946685 4.353808 2.971956 2.159335 3.282615 15 S 5.300477 4.521478 3.263190 2.939563 4.088657 16 O 6.559998 5.728468 4.355027 3.971992 5.171665 17 H 3.980256 2.635489 2.132222 3.423270 4.577659 18 H 4.766019 4.567817 3.442179 2.122292 2.571971 19 O 4.888002 3.887660 2.847179 3.181700 4.386937 6 7 8 9 10 6 C 0.000000 7 H 4.945309 0.000000 8 H 2.180788 5.464661 0.000000 9 H 3.418410 3.553790 2.481157 0.000000 10 C 4.223869 1.082411 4.569741 2.619120 0.000000 11 C 3.691939 3.022731 5.323751 4.661003 2.980498 12 H 2.128347 5.062470 4.299055 4.974313 4.650803 13 H 1.089893 6.025896 2.479767 4.299326 5.312679 14 H 4.498172 2.768852 6.027445 5.132433 3.116106 15 S 5.115294 3.080626 6.317642 5.088903 3.004344 16 O 6.316048 3.539872 7.605734 6.258610 3.867756 17 H 4.800312 1.819613 4.682994 2.370799 1.091353 18 H 3.919399 4.112549 5.820953 5.528799 4.052514 19 O 5.100298 2.622789 5.797688 4.182573 2.251400 11 12 13 14 15 11 C 0.000000 12 H 2.620539 0.000000 13 H 4.573341 2.477845 0.000000 14 H 1.093272 3.436015 5.390066 0.000000 15 S 2.171363 4.397015 6.052071 2.531083 0.000000 16 O 2.868671 5.333733 7.244216 2.707357 1.442796 17 H 4.011394 5.530560 5.861653 4.186192 3.676565 18 H 1.097830 2.287596 4.608360 1.768013 2.687268 19 O 3.013664 4.991689 6.107717 3.395981 1.460677 16 17 18 19 16 O 0.000000 17 H 4.555211 0.000000 18 H 3.235927 5.056841 0.000000 19 O 2.535346 2.543985 3.785178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150668 0.438610 -0.352285 2 6 0 2.137482 1.261988 0.011124 3 6 0 0.855030 0.755552 0.474734 4 6 0 0.643958 -0.664050 0.433238 5 6 0 1.740690 -1.504151 -0.019700 6 6 0 2.946004 -0.986012 -0.364756 7 1 0 -0.781451 1.568250 1.644699 8 1 0 4.121741 0.828137 -0.651705 9 1 0 2.266631 2.345271 -0.009042 10 6 0 -0.136041 1.665195 0.781182 11 6 0 -0.594797 -1.276383 0.639647 12 1 0 1.569039 -2.579643 -0.057882 13 1 0 3.772647 -1.626858 -0.671095 14 1 0 -1.091047 -1.183011 1.609317 15 16 0 -2.108239 -0.208673 -0.493626 16 8 0 -3.318791 -0.466725 0.247746 17 1 0 -0.039482 2.690274 0.419327 18 1 0 -0.671576 -2.326064 0.327388 19 8 0 -1.665290 1.151465 -0.789257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2077256 0.6465246 0.5494001 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 334.8486971919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.002526 0.003176 0.005751 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.184128445084E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-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 -0.002139999 0.000840559 0.000809662 2 6 -0.001557115 0.004112915 0.003692839 3 6 0.003650348 0.002657251 0.003531228 4 6 0.004596384 -0.005945236 0.002652741 5 6 -0.000569761 -0.000989055 0.003814732 6 6 -0.001489093 -0.000945872 0.001156378 7 1 0.011319838 -0.005363646 0.011972254 8 1 -0.000290288 -0.000359169 -0.000067167 9 1 -0.000049360 0.000490089 -0.000398852 10 6 -0.006819778 0.006959614 -0.003581957 11 6 -0.001715387 -0.002707496 -0.011255906 12 1 0.000430555 -0.000287962 -0.000639514 13 1 -0.000596101 0.000178685 -0.000360397 14 1 0.004775349 0.007619324 0.005142284 15 16 0.006787585 -0.004381931 0.007344013 16 8 -0.004022353 -0.003112577 -0.002137974 17 1 0.003628342 -0.000689742 -0.000931594 18 1 0.003755477 0.003604885 0.000672812 19 8 -0.019694644 -0.001680636 -0.021415583 ------------------------------------------------------------------- Cartesian Forces: Max 0.021415583 RMS 0.005698148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034222821 RMS 0.008705548 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.41219 0.00276 0.00492 0.00927 0.01120 Eigenvalues --- 0.01216 0.01480 0.01669 0.01928 0.02264 Eigenvalues --- 0.02640 0.02727 0.03052 0.03089 0.03665 Eigenvalues --- 0.04428 0.05440 0.06594 0.08956 0.09893 Eigenvalues --- 0.10296 0.10916 0.11014 0.11383 0.11961 Eigenvalues --- 0.12363 0.14352 0.15511 0.15758 0.16699 Eigenvalues --- 0.20402 0.24055 0.24646 0.25258 0.25520 Eigenvalues --- 0.26309 0.26397 0.27362 0.28120 0.28169 Eigenvalues --- 0.32090 0.36198 0.41143 0.45276 0.46925 Eigenvalues --- 0.52437 0.52790 0.56727 0.59805 0.69763 Eigenvalues --- 0.71571 Eigenvectors required to have negative eigenvalues: R15 R19 A21 A9 A24 1 0.53021 -0.35005 0.29557 0.27393 -0.23303 R9 A8 D22 A11 D19 1 -0.20292 -0.19942 -0.17742 0.17226 -0.16793 RFO step: Lambda0=6.508134757D-03 Lambda=-2.60293279D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10388014 RMS(Int)= 0.02411551 Iteration 2 RMS(Cart)= 0.03624314 RMS(Int)= 0.00258029 Iteration 3 RMS(Cart)= 0.00131703 RMS(Int)= 0.00236988 Iteration 4 RMS(Cart)= 0.00000631 RMS(Int)= 0.00236988 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00236988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56095 0.00410 0.00000 -0.00395 -0.00398 2.55698 R2 2.71989 0.00667 0.00000 0.01899 0.01896 2.73884 R3 2.05656 0.00013 0.00000 -0.00115 -0.00115 2.05541 R4 2.74895 0.00235 0.00000 0.02331 0.02332 2.77226 R5 2.06196 0.00050 0.00000 0.00024 0.00024 2.06220 R6 2.71328 -0.00541 0.00000 0.03886 0.03888 2.75217 R7 2.60726 -0.00991 0.00000 -0.02878 -0.02878 2.57848 R8 2.74742 0.00185 0.00000 0.02169 0.02171 2.76913 R9 2.64026 0.00320 0.00000 -0.03941 -0.03941 2.60085 R10 2.56357 0.00604 0.00000 -0.00363 -0.00363 2.55994 R11 2.05937 0.00031 0.00000 0.00046 0.00046 2.05983 R12 2.05960 0.00024 0.00000 0.00036 0.00036 2.05996 R13 2.04546 -0.00141 0.00000 -0.00356 -0.00356 2.04190 R14 2.06236 -0.00143 0.00000 -0.01683 -0.01683 2.04553 R15 4.25453 -0.02142 0.00000 -0.07619 -0.07619 4.17834 R16 2.06598 -0.00158 0.00000 -0.01380 -0.01380 2.05219 R17 2.07460 -0.00282 0.00000 -0.02077 -0.02077 2.05382 R18 2.72649 -0.00199 0.00000 -0.01988 -0.01988 2.70660 R19 2.76028 0.00712 0.00000 -0.04686 -0.04686 2.71342 A1 2.09138 0.00036 0.00000 -0.00028 -0.00032 2.09106 A2 2.12165 0.00024 0.00000 0.00881 0.00883 2.13048 A3 2.07005 -0.00061 0.00000 -0.00847 -0.00846 2.06160 A4 2.13300 -0.00714 0.00000 -0.00219 -0.00219 2.13081 A5 2.10569 0.00374 0.00000 0.00859 0.00859 2.11427 A6 2.04415 0.00340 0.00000 -0.00644 -0.00644 2.03771 A7 2.05398 0.00858 0.00000 0.00639 0.00635 2.06033 A8 2.06523 0.02540 0.00000 -0.00234 -0.00246 2.06277 A9 2.15638 -0.03422 0.00000 -0.00682 -0.00692 2.14945 A10 2.05944 -0.00002 0.00000 -0.01772 -0.01765 2.04178 A11 2.16445 -0.02198 0.00000 -0.01246 -0.01252 2.15193 A12 2.05060 0.02193 0.00000 0.03102 0.03099 2.08158 A13 2.12796 -0.00409 0.00000 0.00625 0.00627 2.13423 A14 2.05145 0.00147 0.00000 -0.01441 -0.01445 2.03700 A15 2.10363 0.00261 0.00000 0.00797 0.00792 2.11155 A16 2.09692 0.00219 0.00000 0.00801 0.00798 2.10490 A17 2.06755 -0.00159 0.00000 -0.01175 -0.01176 2.05579 A18 2.11859 -0.00060 0.00000 0.00390 0.00389 2.12248 A19 2.14893 0.00029 0.00000 -0.02288 -0.03371 2.11521 A20 2.07381 0.01102 0.00000 0.05660 0.05175 2.12556 A21 1.75437 -0.03278 0.00000 -0.04144 -0.04298 1.71139 A22 1.98383 -0.00271 0.00000 0.04706 0.04137 2.02521 A23 1.70220 0.00108 0.00000 -0.16671 -0.17111 1.53109 A24 1.61395 0.01365 0.00000 0.02221 0.02321 1.63717 A25 2.08984 0.00348 0.00000 0.04861 0.04081 2.13065 A26 2.02532 0.00695 0.00000 0.06089 0.05299 2.07831 A27 1.87779 -0.00037 0.00000 0.05678 0.04754 1.92533 A28 2.12349 0.00910 0.00000 0.08487 0.08487 2.20836 A29 1.85176 0.00752 0.00000 0.11758 0.11758 1.96934 D1 0.06756 0.00082 0.00000 -0.00421 -0.00421 0.06335 D2 -3.10304 0.00079 0.00000 -0.00607 -0.00606 -3.10910 D3 -3.08918 0.00041 0.00000 0.00041 0.00043 -3.08875 D4 0.02341 0.00039 0.00000 -0.00145 -0.00142 0.02199 D5 0.00521 -0.00003 0.00000 -0.00046 -0.00044 0.00477 D6 3.13015 -0.00023 0.00000 0.01027 0.01026 3.14041 D7 -3.12168 0.00035 0.00000 -0.00509 -0.00505 -3.12672 D8 0.00326 0.00015 0.00000 0.00565 0.00566 0.00891 D9 -0.08959 -0.00139 0.00000 0.00495 0.00493 -0.08466 D10 -3.10380 0.00332 0.00000 0.02861 0.02870 -3.07509 D11 3.08004 -0.00137 0.00000 0.00651 0.00647 3.08651 D12 0.06583 0.00334 0.00000 0.03017 0.03024 0.09607 D13 0.04027 0.00071 0.00000 -0.00151 -0.00148 0.03878 D14 -2.95608 -0.00057 0.00000 -0.01095 -0.01085 -2.96693 D15 3.04727 0.00066 0.00000 -0.02608 -0.02610 3.02117 D16 0.05092 -0.00062 0.00000 -0.03553 -0.03546 0.01546 D17 -2.41662 -0.01661 0.00000 -0.32656 -0.32541 -2.74203 D18 0.28807 0.00615 0.00000 -0.09550 -0.09462 0.19345 D19 2.01170 0.00598 0.00000 -0.07826 -0.08017 1.93153 D20 0.86038 -0.01530 0.00000 -0.30247 -0.30140 0.55898 D21 -2.71812 0.00746 0.00000 -0.07140 -0.07060 -2.78873 D22 -0.99449 0.00729 0.00000 -0.05417 -0.05616 -1.05065 D23 0.02897 0.00060 0.00000 -0.00289 -0.00290 0.02607 D24 -3.13101 0.00028 0.00000 -0.01467 -0.01462 3.13755 D25 3.03490 -0.00178 0.00000 0.00257 0.00260 3.03750 D26 -0.12508 -0.00211 0.00000 -0.00921 -0.00912 -0.13420 D27 -1.10877 0.00896 0.00000 0.31487 0.31701 -0.79176 D28 2.87410 -0.00285 0.00000 0.09185 0.08978 2.96388 D29 2.17739 0.00934 0.00000 0.30919 0.31127 2.48866 D30 -0.12293 -0.00247 0.00000 0.08617 0.08404 -0.03889 D31 -0.05356 -0.00086 0.00000 0.00364 0.00366 -0.04991 D32 3.10518 -0.00064 0.00000 -0.00727 -0.00731 3.09787 D33 3.10696 -0.00051 0.00000 0.01600 0.01610 3.12306 D34 -0.01748 -0.00029 0.00000 0.00510 0.00513 -0.01235 D35 1.13151 -0.01292 0.00000 0.01054 0.01576 1.14727 D36 -1.06438 -0.00385 0.00000 0.10117 0.09649 -0.96789 D37 -3.05869 -0.00345 0.00000 0.06761 0.06707 -2.99162 D38 1.70168 -0.00909 0.00000 0.02278 0.02278 1.72446 Item Value Threshold Converged? Maximum Force 0.034223 0.000450 NO RMS Force 0.008706 0.000300 NO Maximum Displacement 0.581993 0.001800 NO RMS Displacement 0.129003 0.001200 NO Predicted change in Energy=-1.659381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.252444 0.195159 0.279922 2 6 0 -2.275557 1.036334 -0.131151 3 6 0 -0.966954 0.549910 -0.581811 4 6 0 -0.693747 -0.876831 -0.477771 5 6 0 -1.776040 -1.726017 0.027012 6 6 0 -2.991927 -1.228462 0.357408 7 1 0 0.804354 1.221839 -1.565422 8 1 0 -4.238551 0.552312 0.568150 9 1 0 -2.438393 2.114724 -0.168918 10 6 0 -0.013080 1.470802 -0.904088 11 6 0 0.553317 -1.423839 -0.677388 12 1 0 -1.568059 -2.793554 0.099382 13 1 0 -3.801951 -1.875763 0.693774 14 1 0 1.181972 -1.136097 -1.514843 15 16 0 1.951135 -0.207659 0.751025 16 8 0 3.256573 -0.539313 0.263949 17 1 0 -0.132681 2.521069 -0.671013 18 1 0 0.719635 -2.466996 -0.421696 19 8 0 1.359866 1.100281 0.789020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353095 0.000000 3 C 2.468177 1.467019 0.000000 4 C 2.875794 2.506485 1.456385 0.000000 5 C 2.436113 2.811604 2.491010 1.465360 0.000000 6 C 1.449334 2.425114 2.853989 2.470384 1.354659 7 H 4.573508 3.402557 2.134599 2.798518 4.228964 8 H 1.087677 2.139310 3.467818 3.962579 3.398172 9 H 2.132807 1.091268 2.187294 3.476863 3.902357 10 C 3.677312 2.430020 1.364471 2.481216 3.767576 11 C 4.245163 3.788582 2.493200 1.376311 2.452222 12 H 3.435426 3.901505 3.464694 2.184343 1.090013 13 H 2.182189 3.389792 3.943122 3.468619 2.138063 14 H 4.965628 4.311446 2.886356 2.158948 3.387500 15 S 5.240365 4.493403 3.296302 2.992177 4.089185 16 O 6.550344 5.765694 4.442961 4.033496 5.176060 17 H 4.005878 2.662293 2.142297 3.449327 4.607126 18 H 4.832882 4.618323 3.460049 2.128243 2.641738 19 O 4.727772 3.750614 2.756117 3.119463 4.289816 6 7 8 9 10 6 C 0.000000 7 H 4.910498 0.000000 8 H 2.183951 5.516456 0.000000 9 H 3.429331 3.641823 2.494989 0.000000 10 C 4.213185 1.080529 4.567901 2.614814 0.000000 11 C 3.698341 2.802006 5.330904 4.661577 2.958233 12 H 2.131546 4.952100 4.306517 4.992060 4.648617 13 H 1.090083 5.993092 2.470212 4.304360 5.301717 14 H 4.575509 2.388518 6.047450 5.048405 2.932080 15 S 5.062690 2.953726 6.238846 5.050516 3.068349 16 O 6.287083 3.530104 7.580308 6.297930 4.011920 17 H 4.826170 1.834667 4.719078 2.394478 1.082446 18 H 3.989569 3.863002 5.888941 5.570385 4.034330 19 O 4.954536 2.422141 5.629505 4.046420 2.211081 11 12 13 14 15 11 C 0.000000 12 H 2.641917 0.000000 13 H 4.588320 2.487151 0.000000 14 H 1.085971 3.593821 5.501325 0.000000 15 S 2.339520 4.415452 5.990312 2.566664 0.000000 16 O 2.996013 5.327828 7.196778 2.797181 1.432273 17 H 4.004115 5.558690 5.887132 3.976836 3.716239 18 H 1.086837 2.368904 4.694526 1.783259 2.827803 19 O 3.028540 4.920396 5.959049 3.215714 1.435879 16 17 18 19 16 O 0.000000 17 H 4.661237 0.000000 18 H 3.259160 5.066497 0.000000 19 O 2.561535 2.525476 3.821150 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.104475 0.421548 -0.464107 2 6 0 2.129959 1.254510 -0.031259 3 6 0 0.872807 0.754756 0.536156 4 6 0 0.642028 -0.683209 0.528897 5 6 0 1.715475 -1.526244 -0.004288 6 6 0 2.888067 -1.011424 -0.445979 7 1 0 -0.848664 1.426952 1.604427 8 1 0 4.055661 0.791657 -0.840013 9 1 0 2.258046 2.337758 -0.063404 10 6 0 -0.087590 1.662971 0.874629 11 6 0 -0.568943 -1.255689 0.845198 12 1 0 1.539627 -2.601979 -0.004013 13 1 0 3.694718 -1.651764 -0.803132 14 1 0 -1.148040 -0.940461 1.708106 15 16 0 -2.102357 -0.164818 -0.544763 16 8 0 -3.359142 -0.507972 0.050336 17 1 0 -0.020259 2.701595 0.577279 18 1 0 -0.716681 -2.316151 0.658621 19 8 0 -1.560153 1.156242 -0.694978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1246990 0.6490091 0.5565646 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 334.7982833491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000617 0.000408 0.004328 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352528774414E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 0.001555525 -0.000121664 0.000058141 2 6 -0.000745383 -0.001501571 0.000420422 3 6 -0.004583324 0.004393772 0.006672743 4 6 0.002585347 -0.002276161 0.003205590 5 6 -0.000355863 0.000561857 0.002074680 6 6 0.001693098 -0.000044585 -0.000539924 7 1 0.006455071 0.002124265 0.005381836 8 1 0.000144797 -0.000068170 0.000197335 9 1 0.000042941 -0.000253307 -0.000210286 10 6 -0.001845057 -0.003409824 -0.005739476 11 6 -0.008457286 -0.002184459 -0.012004406 12 1 -0.000016703 0.000130422 -0.000103539 13 1 0.000090315 0.000117505 -0.000041952 14 1 0.003920734 0.005108223 0.005677538 15 16 0.008091970 -0.009710735 0.004629270 16 8 -0.003451706 -0.001608155 -0.000648693 17 1 0.001394448 0.000906372 -0.002277031 18 1 0.002819328 0.001428500 0.001400665 19 8 -0.009338253 0.006407716 -0.008152913 ------------------------------------------------------------------- Cartesian Forces: Max 0.012004406 RMS 0.004079304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018256313 RMS 0.004512362 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.39688 0.00279 0.00812 0.01005 0.01204 Eigenvalues --- 0.01235 0.01487 0.01673 0.01954 0.02285 Eigenvalues --- 0.02695 0.02729 0.03053 0.03099 0.03780 Eigenvalues --- 0.04318 0.05243 0.06562 0.08836 0.09790 Eigenvalues --- 0.10086 0.10915 0.11006 0.11374 0.11945 Eigenvalues --- 0.12267 0.14040 0.15457 0.15754 0.16640 Eigenvalues --- 0.19828 0.24043 0.24646 0.25259 0.25516 Eigenvalues --- 0.26309 0.26396 0.27371 0.28120 0.28195 Eigenvalues --- 0.31933 0.36177 0.40906 0.45266 0.46877 Eigenvalues --- 0.52424 0.52791 0.56676 0.59724 0.69557 Eigenvalues --- 0.71240 Eigenvectors required to have negative eigenvalues: R15 R19 A21 A9 A24 1 0.55305 -0.34738 0.30327 0.27213 -0.24310 R9 A8 A11 D22 D19 1 -0.20240 -0.19629 0.17233 -0.16451 -0.15283 RFO step: Lambda0=1.585764318D-03 Lambda=-1.24439883D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10128930 RMS(Int)= 0.02356939 Iteration 2 RMS(Cart)= 0.02677405 RMS(Int)= 0.00287620 Iteration 3 RMS(Cart)= 0.00184217 RMS(Int)= 0.00221778 Iteration 4 RMS(Cart)= 0.00000416 RMS(Int)= 0.00221778 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00221778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55698 -0.00018 0.00000 -0.00580 -0.00581 2.55117 R2 2.73884 0.00166 0.00000 0.00951 0.00952 2.74836 R3 2.05541 -0.00010 0.00000 -0.00024 -0.00024 2.05518 R4 2.77226 -0.00214 0.00000 0.00123 0.00122 2.77348 R5 2.06220 -0.00025 0.00000 -0.00153 -0.00153 2.06067 R6 2.75217 -0.00405 0.00000 0.03108 0.03107 2.78324 R7 2.57848 -0.00105 0.00000 -0.01473 -0.01473 2.56374 R8 2.76913 -0.00180 0.00000 0.00881 0.00882 2.77795 R9 2.60085 -0.00257 0.00000 -0.04686 -0.04686 2.55399 R10 2.55994 -0.00090 0.00000 -0.00922 -0.00920 2.55073 R11 2.05983 -0.00014 0.00000 -0.00102 -0.00102 2.05881 R12 2.05996 -0.00015 0.00000 -0.00006 -0.00006 2.05989 R13 2.04190 0.00110 0.00000 0.00425 0.00425 2.04616 R14 2.04553 0.00024 0.00000 0.00151 0.00151 2.04703 R15 4.17834 -0.00529 0.00000 -0.03644 -0.03644 4.14189 R16 2.05219 -0.00076 0.00000 -0.00992 -0.00992 2.04227 R17 2.05382 -0.00061 0.00000 -0.01569 -0.01569 2.03813 R18 2.70660 -0.00255 0.00000 -0.01832 -0.01832 2.68828 R19 2.71342 0.01212 0.00000 0.02832 0.02832 2.74174 A1 2.09106 0.00092 0.00000 0.00605 0.00601 2.09707 A2 2.13048 -0.00039 0.00000 0.00112 0.00113 2.13161 A3 2.06160 -0.00052 0.00000 -0.00717 -0.00715 2.05445 A4 2.13081 -0.00337 0.00000 -0.00368 -0.00374 2.12707 A5 2.11427 0.00179 0.00000 0.00873 0.00872 2.12300 A6 2.03771 0.00159 0.00000 -0.00471 -0.00472 2.03299 A7 2.06033 0.00258 0.00000 -0.00010 -0.00019 2.06014 A8 2.06277 0.01562 0.00000 0.03939 0.03927 2.10204 A9 2.14945 -0.01826 0.00000 -0.04202 -0.04198 2.10747 A10 2.04178 0.00188 0.00000 -0.00220 -0.00223 2.03955 A11 2.15193 -0.01116 0.00000 -0.01045 -0.01045 2.14148 A12 2.08158 0.00929 0.00000 0.01275 0.01279 2.09437 A13 2.13423 -0.00289 0.00000 -0.00469 -0.00471 2.12952 A14 2.03700 0.00140 0.00000 -0.00261 -0.00260 2.03440 A15 2.11155 0.00149 0.00000 0.00730 0.00730 2.11886 A16 2.10490 0.00088 0.00000 0.00638 0.00637 2.11128 A17 2.05579 -0.00048 0.00000 -0.00764 -0.00764 2.04815 A18 2.12248 -0.00040 0.00000 0.00127 0.00127 2.12375 A19 2.11521 0.00071 0.00000 0.05541 0.05388 2.16910 A20 2.12556 0.00448 0.00000 0.01966 0.01869 2.14425 A21 1.71139 -0.01468 0.00000 0.00343 0.00424 1.71562 A22 2.02521 -0.00366 0.00000 -0.06146 -0.06190 1.96331 A23 1.53109 0.00030 0.00000 -0.11001 -0.10847 1.42263 A24 1.63717 0.00690 0.00000 0.03158 0.03131 1.66847 A25 2.13065 0.00200 0.00000 0.03219 0.02079 2.15144 A26 2.07831 0.00422 0.00000 0.05828 0.04687 2.12518 A27 1.92533 -0.00079 0.00000 0.05161 0.03967 1.96500 A28 2.20836 0.00532 0.00000 0.04930 0.04930 2.25766 A29 1.96934 0.00499 0.00000 0.06793 0.06793 2.03726 D1 0.06335 0.00001 0.00000 -0.01868 -0.01865 0.04470 D2 -3.10910 0.00052 0.00000 -0.00552 -0.00537 -3.11447 D3 -3.08875 -0.00028 0.00000 -0.01910 -0.01914 -3.10789 D4 0.02199 0.00023 0.00000 -0.00594 -0.00585 0.01613 D5 0.00477 -0.00005 0.00000 0.00137 0.00132 0.00609 D6 3.14041 -0.00015 0.00000 0.00367 0.00362 -3.13915 D7 -3.12672 0.00023 0.00000 0.00173 0.00174 -3.12498 D8 0.00891 0.00012 0.00000 0.00402 0.00404 0.01296 D9 -0.08466 0.00010 0.00000 0.02486 0.02480 -0.05986 D10 -3.07509 0.00211 0.00000 0.04797 0.04834 -3.02676 D11 3.08651 -0.00040 0.00000 0.01202 0.01194 3.09844 D12 0.09607 0.00161 0.00000 0.03513 0.03547 0.13154 D13 0.03878 -0.00019 0.00000 -0.01300 -0.01307 0.02571 D14 -2.96693 -0.00106 0.00000 -0.01491 -0.01503 -2.98196 D15 3.02117 0.00095 0.00000 -0.02956 -0.02912 2.99205 D16 0.01546 0.00008 0.00000 -0.03147 -0.03109 -0.01563 D17 -2.74203 -0.00699 0.00000 -0.18930 -0.19003 -2.93206 D18 0.19345 0.00168 0.00000 -0.11575 -0.11582 0.07763 D19 1.93153 0.00152 0.00000 -0.07067 -0.06997 1.86155 D20 0.55898 -0.00700 0.00000 -0.16932 -0.16998 0.38900 D21 -2.78873 0.00166 0.00000 -0.09577 -0.09577 -2.88450 D22 -1.05065 0.00150 0.00000 -0.05069 -0.04992 -1.10057 D23 0.02607 0.00035 0.00000 -0.00354 -0.00345 0.02262 D24 3.13755 0.00028 0.00000 -0.00356 -0.00354 3.13401 D25 3.03750 -0.00045 0.00000 -0.00355 -0.00340 3.03410 D26 -0.13420 -0.00053 0.00000 -0.00356 -0.00349 -0.13769 D27 -0.79176 0.00768 0.00000 0.35216 0.35366 -0.43810 D28 2.96388 -0.00221 0.00000 0.06967 0.06821 3.03209 D29 2.48866 0.00738 0.00000 0.35136 0.35282 2.84148 D30 -0.03889 -0.00251 0.00000 0.06887 0.06736 0.02847 D31 -0.04991 -0.00017 0.00000 0.00988 0.00985 -0.04005 D32 3.09787 -0.00006 0.00000 0.00753 0.00748 3.10535 D33 3.12306 -0.00008 0.00000 0.01008 0.01013 3.13319 D34 -0.01235 0.00003 0.00000 0.00773 0.00776 -0.00459 D35 1.14727 -0.00541 0.00000 -0.00567 -0.00496 1.14230 D36 -0.96789 -0.00560 0.00000 -0.04626 -0.04745 -1.01533 D37 -2.99162 -0.00187 0.00000 0.02172 0.02221 -2.96942 D38 1.72446 -0.00463 0.00000 0.02727 0.02727 1.75173 Item Value Threshold Converged? Maximum Force 0.018256 0.000450 NO RMS Force 0.004512 0.000300 NO Maximum Displacement 0.448290 0.001800 NO RMS Displacement 0.106431 0.001200 NO Predicted change in Energy=-8.009581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234623 0.195956 0.332519 2 6 0 -2.290406 1.038778 -0.137227 3 6 0 -0.997319 0.554316 -0.634479 4 6 0 -0.715337 -0.888123 -0.539193 5 6 0 -1.776665 -1.736671 0.021632 6 6 0 -2.966927 -1.231520 0.408973 7 1 0 0.878206 1.162811 -1.517590 8 1 0 -4.205776 0.547349 0.673336 9 1 0 -2.455961 2.115675 -0.181755 10 6 0 -0.019822 1.431144 -0.975414 11 6 0 0.503152 -1.412489 -0.797871 12 1 0 -1.565801 -2.803774 0.083131 13 1 0 -3.762249 -1.870330 0.793150 14 1 0 1.228236 -0.937269 -1.443148 15 16 0 1.916176 -0.205454 0.852903 16 8 0 3.229202 -0.624954 0.501174 17 1 0 -0.114662 2.500986 -0.834490 18 1 0 0.720187 -2.455240 -0.628167 19 8 0 1.307859 1.106708 0.738054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350020 0.000000 3 C 2.463541 1.467664 0.000000 4 C 2.877832 2.520986 1.472829 0.000000 5 C 2.440766 2.827063 2.507285 1.470026 0.000000 6 C 1.454371 2.431105 2.856109 2.467104 1.349790 7 H 4.612274 3.458452 2.160497 2.775423 4.221912 8 H 1.087552 2.137090 3.464768 3.964085 3.397358 9 H 2.134504 1.090457 2.184133 3.490034 3.917062 10 C 3.683928 2.451951 1.356675 2.460291 3.757080 11 C 4.223250 3.774802 2.479200 1.351514 2.444228 12 H 3.441736 3.916481 3.480647 2.186388 1.089475 13 H 2.181767 3.390403 3.944853 3.467498 2.134396 14 H 4.935008 4.241584 2.798547 2.144067 3.437158 15 S 5.192558 4.497089 3.358275 3.054313 4.083224 16 O 6.517927 5.800141 4.532534 4.087909 5.150202 17 H 4.050830 2.712580 2.146768 3.454572 4.631731 18 H 4.857188 4.638196 3.465154 2.127087 2.678218 19 O 4.650599 3.703815 2.739130 3.115130 4.255862 6 7 8 9 10 6 C 0.000000 7 H 4.922349 0.000000 8 H 2.183806 5.570082 0.000000 9 H 3.437115 3.716057 2.500535 0.000000 10 C 4.206155 1.082779 4.584941 2.652028 0.000000 11 C 3.678407 2.700153 5.308429 4.645847 2.896769 12 H 2.131035 4.926385 4.306720 5.006349 4.630885 13 H 1.090049 6.006104 2.460943 4.306397 5.294649 14 H 4.595251 2.130352 6.017647 4.948221 2.717683 15 S 5.009449 2.927246 6.170676 5.057049 3.125585 16 O 6.226430 3.577526 7.528799 6.348111 4.118738 17 H 4.859343 1.800867 4.777808 2.460937 1.083243 18 H 4.020940 3.729120 5.913929 5.583947 3.971419 19 O 4.883585 2.296885 5.542314 4.003799 2.191796 11 12 13 14 15 11 C 0.000000 12 H 2.644316 0.000000 13 H 4.575437 2.489946 0.000000 14 H 1.080723 3.690530 5.547664 0.000000 15 S 2.485684 4.412253 5.917761 2.506126 0.000000 16 O 3.120748 5.283376 7.107503 2.807453 1.422579 17 H 3.962110 5.575689 5.921360 3.741047 3.781060 18 H 1.078533 2.419330 4.738617 1.796259 2.947117 19 O 3.058263 4.896807 5.879778 2.990289 1.450865 16 17 18 19 16 O 0.000000 17 H 4.768325 0.000000 18 H 3.304620 5.030280 0.000000 19 O 2.597369 2.537808 3.859974 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060376 0.384981 -0.567407 2 6 0 2.140171 1.245730 -0.082756 3 6 0 0.909885 0.779647 0.567785 4 6 0 0.658442 -0.670793 0.614951 5 6 0 1.687256 -1.542551 0.029668 6 6 0 2.824449 -1.048728 -0.504058 7 1 0 -0.894464 1.423451 1.566579 8 1 0 3.987607 0.725306 -1.022590 9 1 0 2.280741 2.325558 -0.140277 10 6 0 -0.055867 1.663030 0.924886 11 6 0 -0.517857 -1.194905 1.025091 12 1 0 1.499798 -2.614875 0.073692 13 1 0 3.598709 -1.701944 -0.906595 14 1 0 -1.194544 -0.681835 1.693534 15 16 0 -2.104014 -0.154957 -0.581533 16 8 0 -3.368868 -0.568687 -0.078838 17 1 0 -0.002103 2.719203 0.690312 18 1 0 -0.721773 -2.252003 0.960318 19 8 0 -1.522491 1.173435 -0.628587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0382562 0.6488701 0.5622038 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 334.4941845125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007953 -0.001849 0.002802 Ang= 0.99 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) = -0.280576917015E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690373 -0.001135984 0.000462184 2 6 0.001393195 -0.000698757 -0.002452760 3 6 0.001568971 -0.000934303 0.006424361 4 6 -0.009982120 0.003993154 0.006250198 5 6 0.000322448 0.000029486 -0.001685002 6 6 -0.000929189 0.000974416 0.000083158 7 1 0.000581126 -0.000308324 0.001992519 8 1 0.000053604 0.000051517 0.000154873 9 1 -0.000243254 -0.000043899 -0.000167761 10 6 -0.003353827 0.004184866 -0.007634452 11 6 0.005220233 -0.003023497 -0.008032798 12 1 -0.000024027 -0.000001533 0.000112070 13 1 0.000117457 0.000062885 0.000246392 14 1 0.001788468 0.000104809 -0.000901225 15 16 -0.004272446 0.011885471 0.005440672 16 8 -0.001107659 -0.000710370 -0.000823012 17 1 -0.000852643 0.000193457 -0.000574011 18 1 0.001954140 -0.001547616 0.000521933 19 8 0.007075149 -0.013075777 0.000582662 ------------------------------------------------------------------- Cartesian Forces: Max 0.013075777 RMS 0.003819457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011996995 RMS 0.002721295 Search for a saddle point. Step number 6 out of a maximum of 96 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 --- -0.39485 0.00537 0.00740 0.01045 0.01207 Eigenvalues --- 0.01284 0.01565 0.01813 0.01939 0.02354 Eigenvalues --- 0.02631 0.02722 0.03050 0.03108 0.03758 Eigenvalues --- 0.04216 0.05361 0.06585 0.08793 0.09696 Eigenvalues --- 0.09964 0.10913 0.10996 0.11373 0.11930 Eigenvalues --- 0.12230 0.13672 0.15394 0.15763 0.16570 Eigenvalues --- 0.19390 0.24035 0.24647 0.25259 0.25514 Eigenvalues --- 0.26309 0.26394 0.27382 0.28121 0.28295 Eigenvalues --- 0.31806 0.36619 0.40849 0.45332 0.47094 Eigenvalues --- 0.52419 0.52820 0.56687 0.59699 0.69409 Eigenvalues --- 0.71088 Eigenvectors required to have negative eigenvalues: R15 R19 A21 A9 A24 1 -0.55509 0.34864 -0.29617 -0.27112 0.24223 R9 A8 A11 D22 D19 1 0.20031 0.19525 -0.17164 0.16696 0.15611 RFO step: Lambda0=1.820327018D-05 Lambda=-5.90489233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.10288896 RMS(Int)= 0.00392557 Iteration 2 RMS(Cart)= 0.00744042 RMS(Int)= 0.00176364 Iteration 3 RMS(Cart)= 0.00002259 RMS(Int)= 0.00176359 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00176359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55117 0.00022 0.00000 0.00917 0.00910 2.56027 R2 2.74836 -0.00075 0.00000 -0.00813 -0.00828 2.74008 R3 2.05518 0.00002 0.00000 0.00098 0.00098 2.05616 R4 2.77348 -0.00235 0.00000 -0.00535 -0.00527 2.76822 R5 2.06067 0.00000 0.00000 0.00018 0.00018 2.06085 R6 2.78324 -0.00035 0.00000 -0.00018 -0.00003 2.78321 R7 2.56374 0.00027 0.00000 0.01645 0.01645 2.58020 R8 2.77795 -0.00063 0.00000 -0.01598 -0.01592 2.76203 R9 2.55399 0.01142 0.00000 0.04800 0.04800 2.60199 R10 2.55073 0.00060 0.00000 0.01154 0.01146 2.56219 R11 2.05881 0.00000 0.00000 -0.00017 -0.00017 2.05864 R12 2.05989 -0.00004 0.00000 -0.00058 -0.00058 2.05931 R13 2.04616 -0.00044 0.00000 -0.00243 -0.00243 2.04373 R14 2.04703 0.00019 0.00000 -0.01258 -0.01258 2.03445 R15 4.14189 0.00537 0.00000 0.11935 0.11935 4.26124 R16 2.04227 0.00178 0.00000 0.01352 0.01352 2.05579 R17 2.03813 0.00197 0.00000 0.00601 0.00601 2.04414 R18 2.68828 -0.00061 0.00000 0.00760 0.00760 2.69589 R19 2.74174 -0.01200 0.00000 -0.02041 -0.02041 2.72133 A1 2.09707 0.00034 0.00000 0.00328 0.00304 2.10011 A2 2.13161 -0.00020 0.00000 -0.00428 -0.00417 2.12744 A3 2.05445 -0.00013 0.00000 0.00107 0.00117 2.05563 A4 2.12707 -0.00038 0.00000 -0.00096 -0.00096 2.12612 A5 2.12300 0.00003 0.00000 -0.00544 -0.00546 2.11754 A6 2.03299 0.00036 0.00000 0.00654 0.00652 2.03951 A7 2.06014 0.00073 0.00000 -0.00539 -0.00601 2.05412 A8 2.10204 0.00076 0.00000 -0.02544 -0.02656 2.07549 A9 2.10747 -0.00130 0.00000 0.04251 0.04171 2.14918 A10 2.03955 0.00002 0.00000 0.01284 0.01286 2.05241 A11 2.14148 -0.00193 0.00000 -0.01951 -0.01992 2.12156 A12 2.09437 0.00218 0.00000 0.01125 0.01098 2.10536 A13 2.12952 -0.00047 0.00000 -0.00624 -0.00629 2.12323 A14 2.03440 0.00033 0.00000 0.00745 0.00744 2.04185 A15 2.11886 0.00014 0.00000 -0.00087 -0.00089 2.11797 A16 2.11128 -0.00015 0.00000 -0.00074 -0.00098 2.11030 A17 2.04815 0.00007 0.00000 0.00333 0.00344 2.05159 A18 2.12375 0.00009 0.00000 -0.00257 -0.00246 2.12130 A19 2.16910 -0.00224 0.00000 -0.06691 -0.07294 2.09616 A20 2.14425 0.00215 0.00000 0.02180 0.02287 2.16712 A21 1.71562 -0.00432 0.00000 -0.16865 -0.17094 1.54469 A22 1.96331 0.00028 0.00000 0.05767 0.05659 2.01989 A23 1.42263 0.00357 0.00000 -0.04442 -0.05186 1.37077 A24 1.66847 -0.00064 0.00000 0.12516 0.12540 1.79388 A25 2.15144 0.00040 0.00000 -0.02150 -0.02153 2.12991 A26 2.12518 0.00147 0.00000 0.01419 0.01416 2.13934 A27 1.96500 -0.00153 0.00000 0.01199 0.01196 1.97696 A28 2.25766 0.00174 0.00000 0.00996 0.00996 2.26762 A29 2.03726 0.01011 0.00000 0.10926 0.10926 2.14652 D1 0.04470 -0.00085 0.00000 -0.03932 -0.03912 0.00557 D2 -3.11447 0.00004 0.00000 -0.02911 -0.02865 3.14007 D3 -3.10789 -0.00078 0.00000 -0.03184 -0.03191 -3.13980 D4 0.01613 0.00010 0.00000 -0.02163 -0.02143 -0.00530 D5 0.00609 -0.00042 0.00000 -0.00001 -0.00021 0.00589 D6 -3.13915 0.00013 0.00000 0.00406 0.00395 -3.13520 D7 -3.12498 -0.00048 0.00000 -0.00713 -0.00710 -3.13208 D8 0.01296 0.00007 0.00000 -0.00306 -0.00294 0.01002 D9 -0.05986 0.00170 0.00000 0.04761 0.04737 -0.01249 D10 -3.02676 0.00059 0.00000 -0.03145 -0.02988 -3.05664 D11 3.09844 0.00086 0.00000 0.03800 0.03745 3.13589 D12 0.13154 -0.00025 0.00000 -0.04105 -0.03980 0.09174 D13 0.02571 -0.00129 0.00000 -0.01730 -0.01734 0.00838 D14 -2.98196 -0.00370 0.00000 -0.05754 -0.05750 -3.03946 D15 2.99205 0.00004 0.00000 0.05489 0.05605 3.04810 D16 -0.01563 -0.00237 0.00000 0.01466 0.01588 0.00026 D17 -2.93206 -0.00260 0.00000 -0.10453 -0.10083 -3.03289 D18 0.07763 -0.00067 0.00000 0.02593 0.02605 0.10368 D19 1.86155 -0.00383 0.00000 0.06879 0.06535 1.92690 D20 0.38900 -0.00395 0.00000 -0.18069 -0.17724 0.21176 D21 -2.88450 -0.00203 0.00000 -0.05022 -0.05036 -2.93486 D22 -1.10057 -0.00518 0.00000 -0.00737 -0.01106 -1.11164 D23 0.02262 0.00013 0.00000 -0.02032 -0.02019 0.00243 D24 3.13401 -0.00013 0.00000 -0.00773 -0.00786 3.12615 D25 3.03410 0.00215 0.00000 0.01627 0.01708 3.05118 D26 -0.13769 0.00189 0.00000 0.02886 0.02941 -0.10828 D27 -0.43810 0.00136 0.00000 0.13199 0.13196 -0.30614 D28 3.03209 0.00034 0.00000 0.11172 0.11169 -3.13941 D29 2.84148 -0.00095 0.00000 0.09052 0.09055 2.93203 D30 0.02847 -0.00197 0.00000 0.07025 0.07027 0.09875 D31 -0.04005 0.00078 0.00000 0.03033 0.03025 -0.00981 D32 3.10535 0.00020 0.00000 0.02607 0.02591 3.13126 D33 3.13319 0.00105 0.00000 0.01701 0.01725 -3.13275 D34 -0.00459 0.00047 0.00000 0.01274 0.01291 0.00832 D35 1.14230 -0.00432 0.00000 -0.00998 -0.00190 1.14040 D36 -1.01533 -0.00268 0.00000 0.04736 0.04136 -0.97397 D37 -2.96942 -0.00320 0.00000 0.00620 0.00412 -2.96530 D38 1.75173 -0.00265 0.00000 -0.01143 -0.01143 1.74030 Item Value Threshold Converged? Maximum Force 0.011997 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.395565 0.001800 NO RMS Displacement 0.106031 0.001200 NO Predicted change in Energy=-3.384553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194268 0.201737 0.371091 2 6 0 -2.274679 1.047908 -0.152288 3 6 0 -0.979634 0.572402 -0.644848 4 6 0 -0.694443 -0.868683 -0.539407 5 6 0 -1.729288 -1.723034 0.039786 6 6 0 -2.913418 -1.217690 0.464995 7 1 0 0.863028 1.155525 -1.527814 8 1 0 -4.157206 0.553359 0.735800 9 1 0 -2.469336 2.117986 -0.231976 10 6 0 -0.057919 1.486726 -1.067599 11 6 0 0.539415 -1.384895 -0.866540 12 1 0 -1.513914 -2.789251 0.099442 13 1 0 -3.687450 -1.857709 0.887826 14 1 0 1.256058 -0.829923 -1.468129 15 16 0 1.788117 -0.316135 0.941468 16 8 0 3.127068 -0.750943 0.710498 17 1 0 -0.179907 2.552830 -0.980565 18 1 0 0.766176 -2.440295 -0.797195 19 8 0 1.189070 0.977982 0.740995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354834 0.000000 3 C 2.464575 1.464876 0.000000 4 C 2.867740 2.514027 1.472813 0.000000 5 C 2.441449 2.830630 2.509927 1.461604 0.000000 6 C 1.449989 2.433508 2.859319 2.460586 1.355854 7 H 4.580088 3.427661 2.124868 2.738628 4.178945 8 H 1.088072 2.139436 3.464609 3.954628 3.400175 9 H 2.135703 1.090554 2.185979 3.487829 3.921092 10 C 3.682080 2.438110 1.365381 2.496417 3.784486 11 C 4.241406 3.787851 2.487503 1.376916 2.466329 12 H 3.441423 3.919939 3.484270 2.183631 1.089386 13 H 2.179808 3.394167 3.948012 3.460239 2.138155 14 H 4.924678 4.209963 2.764530 2.160666 3.461755 15 S 5.041595 4.423034 3.311547 2.943027 3.894167 16 O 6.401725 5.758397 4.522522 4.022446 4.997901 17 H 4.054748 2.709040 2.162027 3.487996 4.660978 18 H 4.902076 4.672287 3.485313 2.160978 2.728065 19 O 4.466882 3.577765 2.605443 2.932102 4.037821 6 7 8 9 10 6 C 0.000000 7 H 4.885180 0.000000 8 H 2.181045 5.539792 0.000000 9 H 3.436526 3.702725 2.496709 0.000000 10 C 4.220970 1.081496 4.574667 2.629009 0.000000 11 C 3.704457 2.644946 5.327530 4.661054 2.939972 12 H 2.135894 4.884575 4.308710 5.010353 4.665392 13 H 1.089741 5.968395 2.461104 4.306264 5.308713 14 H 4.612143 2.024855 6.006180 4.908849 2.693291 15 S 4.810849 3.019756 6.012087 5.042601 3.270246 16 O 6.063465 3.710867 7.400168 6.359147 4.279361 17 H 4.876325 1.827472 4.771027 2.447643 1.076585 18 H 4.077659 3.670573 5.962527 5.618357 4.021659 19 O 4.661283 2.298982 5.363114 3.953506 2.254953 11 12 13 14 15 11 C 0.000000 12 H 2.668614 0.000000 13 H 4.600841 2.492704 0.000000 14 H 1.087878 3.737511 5.571816 0.000000 15 S 2.443440 4.210549 5.688687 2.520560 0.000000 16 O 3.095948 5.105566 6.906086 2.872862 1.426602 17 H 4.004510 5.611044 5.936884 3.707119 3.974707 18 H 1.081711 2.474781 4.797237 1.812025 2.929055 19 O 2.930769 4.680786 5.642973 2.855388 1.440065 16 17 18 19 16 O 0.000000 17 H 4.970985 0.000000 18 H 3.271217 5.085272 0.000000 19 O 2.597297 2.705183 3.772199 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996760 0.228830 -0.642331 2 6 0 2.156078 1.178364 -0.165662 3 6 0 0.913598 0.831763 0.528582 4 6 0 0.591090 -0.597063 0.682277 5 6 0 1.540078 -1.567463 0.140029 6 6 0 2.680239 -1.176984 -0.481179 7 1 0 -0.810311 1.610481 1.496466 8 1 0 3.920743 0.484866 -1.156724 9 1 0 2.378701 2.240170 -0.276629 10 6 0 0.061135 1.833082 0.895913 11 6 0 -0.609394 -1.011664 1.214104 12 1 0 1.299123 -2.621610 0.272225 13 1 0 3.391165 -1.902183 -0.876408 14 1 0 -1.245422 -0.344825 1.792267 15 16 0 -2.027102 -0.191440 -0.599107 16 8 0 -3.340961 -0.536776 -0.163546 17 1 0 0.193283 2.867771 0.629474 18 1 0 -0.862516 -2.056223 1.336271 19 8 0 -1.385117 1.095702 -0.669156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9588326 0.6754969 0.5879293 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 335.7694285046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999037 0.040907 0.002235 0.015715 Ang= 5.03 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) = -0.332887126274E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002753786 0.003815016 -0.001476785 2 6 -0.004631090 -0.003939952 0.001797828 3 6 -0.000019698 0.008875191 -0.000956477 4 6 0.018171578 -0.004230325 -0.005889818 5 6 -0.004975717 0.001187545 0.000946358 6 6 0.004403410 -0.002904077 -0.001357992 7 1 0.002807569 0.004772855 -0.001936218 8 1 0.000104978 0.000007007 -0.000234218 9 1 0.000060800 -0.000110455 0.000264902 10 6 -0.004992677 -0.016315138 0.002933921 11 6 -0.017290187 0.007316603 -0.001015699 12 1 0.000096362 0.000216231 0.000143042 13 1 0.000031345 -0.000084150 0.000001197 14 1 -0.001216940 -0.002911100 -0.000306973 15 16 0.002082509 0.003528785 0.003416458 16 8 -0.003829264 0.000485969 -0.000142158 17 1 -0.000876036 0.000525111 -0.001331552 18 1 0.000378695 0.002044328 0.001611953 19 8 0.006940579 -0.002279442 0.003532231 ------------------------------------------------------------------- Cartesian Forces: Max 0.018171578 RMS 0.004957047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018731741 RMS 0.003411997 Search for a saddle point. Step number 7 out of a maximum of 96 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 --- -0.38871 0.00356 0.00796 0.01133 0.01205 Eigenvalues --- 0.01451 0.01740 0.01803 0.01989 0.02579 Eigenvalues --- 0.02709 0.02870 0.03073 0.03121 0.03943 Eigenvalues --- 0.04399 0.05982 0.06672 0.08672 0.09573 Eigenvalues --- 0.09932 0.10914 0.11004 0.11400 0.11928 Eigenvalues --- 0.12466 0.13630 0.15455 0.15829 0.16691 Eigenvalues --- 0.19695 0.24020 0.24652 0.25270 0.25531 Eigenvalues --- 0.26314 0.26402 0.27388 0.28122 0.28306 Eigenvalues --- 0.31800 0.37375 0.41021 0.45324 0.47037 Eigenvalues --- 0.52459 0.52851 0.56913 0.60152 0.69162 Eigenvalues --- 0.71363 Eigenvectors required to have negative eigenvalues: R15 R19 A9 A21 A24 1 0.57764 -0.35047 0.28357 0.26467 -0.22050 A8 R9 A11 D22 A28 1 -0.20520 -0.18830 0.16785 -0.15818 0.14182 RFO step: Lambda0=6.895274436D-04 Lambda=-4.03763960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06198826 RMS(Int)= 0.00285247 Iteration 2 RMS(Cart)= 0.00679568 RMS(Int)= 0.00089323 Iteration 3 RMS(Cart)= 0.00001215 RMS(Int)= 0.00089320 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00089320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56027 -0.00446 0.00000 -0.01087 -0.01092 2.54934 R2 2.74008 0.00106 0.00000 0.00864 0.00855 2.74863 R3 2.05616 -0.00017 0.00000 -0.00036 -0.00036 2.05580 R4 2.76822 0.00106 0.00000 -0.00544 -0.00540 2.76282 R5 2.06085 -0.00014 0.00000 -0.00095 -0.00095 2.05990 R6 2.78321 -0.00218 0.00000 0.00087 0.00095 2.78416 R7 2.58020 -0.00678 0.00000 -0.02200 -0.02200 2.55819 R8 2.76203 0.00065 0.00000 0.00811 0.00816 2.77019 R9 2.60199 -0.01873 0.00000 -0.04731 -0.04731 2.55468 R10 2.56219 -0.00486 0.00000 -0.01132 -0.01136 2.55083 R11 2.05864 -0.00018 0.00000 -0.00001 -0.00001 2.05863 R12 2.05931 0.00003 0.00000 0.00130 0.00130 2.06061 R13 2.04373 0.00175 0.00000 0.01272 0.01272 2.05646 R14 2.03445 0.00051 0.00000 0.00576 0.00576 2.04021 R15 4.26124 0.00794 0.00000 -0.13157 -0.13157 4.12967 R16 2.05579 -0.00212 0.00000 -0.00920 -0.00920 2.04659 R17 2.04414 -0.00181 0.00000 -0.00357 -0.00357 2.04056 R18 2.69589 -0.00372 0.00000 -0.00708 -0.00708 2.68881 R19 2.72133 -0.00388 0.00000 -0.00226 -0.00226 2.71907 A1 2.10011 0.00009 0.00000 0.00031 0.00018 2.10030 A2 2.12744 -0.00014 0.00000 0.00282 0.00288 2.13032 A3 2.05563 0.00005 0.00000 -0.00312 -0.00305 2.05257 A4 2.12612 0.00009 0.00000 -0.01146 -0.01145 2.11466 A5 2.11754 -0.00011 0.00000 0.01095 0.01093 2.12847 A6 2.03951 0.00003 0.00000 0.00056 0.00054 2.04005 A7 2.05412 -0.00024 0.00000 0.02092 0.02061 2.07474 A8 2.07549 0.00344 0.00000 0.05021 0.04972 2.12521 A9 2.14918 -0.00311 0.00000 -0.06609 -0.06673 2.08245 A10 2.05241 -0.00052 0.00000 -0.01634 -0.01642 2.03598 A11 2.12156 0.00148 0.00000 -0.00210 -0.00239 2.11917 A12 2.10536 -0.00086 0.00000 0.02173 0.02139 2.12675 A13 2.12323 0.00047 0.00000 0.00013 0.00016 2.12338 A14 2.04185 -0.00029 0.00000 -0.00282 -0.00283 2.03901 A15 2.11797 -0.00019 0.00000 0.00274 0.00273 2.12070 A16 2.11030 0.00011 0.00000 0.00686 0.00675 2.11705 A17 2.05159 0.00003 0.00000 -0.00595 -0.00590 2.04570 A18 2.12130 -0.00015 0.00000 -0.00091 -0.00086 2.12044 A19 2.09616 0.00509 0.00000 0.04091 0.04067 2.13683 A20 2.16712 -0.00236 0.00000 0.02652 0.02262 2.18974 A21 1.54469 0.01074 0.00000 0.09110 0.08824 1.63293 A22 2.01989 -0.00275 0.00000 -0.06785 -0.06775 1.95214 A23 1.37077 0.00055 0.00000 -0.06526 -0.06592 1.30485 A24 1.79388 -0.00700 0.00000 0.05327 0.05020 1.84408 A25 2.12991 0.00185 0.00000 0.02712 0.02679 2.15670 A26 2.13934 -0.00065 0.00000 0.00512 0.00479 2.14413 A27 1.97696 -0.00110 0.00000 -0.02090 -0.02124 1.95573 A28 2.26762 0.00119 0.00000 0.00330 0.00330 2.27092 A29 2.14652 0.00749 0.00000 -0.01173 -0.01173 2.13479 D1 0.00557 -0.00032 0.00000 -0.02129 -0.02157 -0.01599 D2 3.14007 0.00046 0.00000 -0.01168 -0.01224 3.12783 D3 -3.13980 -0.00042 0.00000 -0.01751 -0.01746 3.12593 D4 -0.00530 0.00037 0.00000 -0.00790 -0.00813 -0.01343 D5 0.00589 -0.00055 0.00000 -0.00651 -0.00628 -0.00040 D6 -3.13520 0.00000 0.00000 -0.00306 -0.00287 -3.13808 D7 -3.13208 -0.00046 0.00000 -0.01015 -0.01023 3.14088 D8 0.01002 0.00009 0.00000 -0.00671 -0.00682 0.00320 D9 -0.01249 0.00133 0.00000 0.03814 0.03867 0.02618 D10 -3.05664 0.00056 0.00000 -0.01369 -0.01571 -3.07235 D11 3.13589 0.00059 0.00000 0.02890 0.02976 -3.11754 D12 0.09174 -0.00019 0.00000 -0.02294 -0.02463 0.06711 D13 0.00838 -0.00148 0.00000 -0.02796 -0.02814 -0.01976 D14 -3.03946 -0.00272 0.00000 -0.06902 -0.06851 -3.10798 D15 3.04810 -0.00027 0.00000 0.03350 0.03175 3.07985 D16 0.00026 -0.00151 0.00000 -0.00756 -0.00862 -0.00837 D17 -3.03289 0.00105 0.00000 -0.00510 -0.00512 -3.03801 D18 0.10368 -0.00378 0.00000 -0.10883 -0.10997 -0.00629 D19 1.92690 -0.00520 0.00000 0.02320 0.02342 1.95032 D20 0.21176 0.00004 0.00000 -0.06555 -0.06494 0.14682 D21 -2.93486 -0.00480 0.00000 -0.16927 -0.16979 -3.10464 D22 -1.11164 -0.00622 0.00000 -0.03724 -0.03639 -1.14803 D23 0.00243 0.00069 0.00000 0.00228 0.00190 0.00433 D24 3.12615 0.00015 0.00000 0.00574 0.00566 3.13181 D25 3.05118 0.00205 0.00000 0.04162 0.04111 3.09229 D26 -0.10828 0.00151 0.00000 0.04508 0.04487 -0.06341 D27 -0.30614 -0.00087 0.00000 0.03365 0.03377 -0.27237 D28 -3.13941 -0.00111 0.00000 -0.00902 -0.00896 3.13481 D29 2.93203 -0.00217 0.00000 -0.00658 -0.00663 2.92540 D30 0.09875 -0.00241 0.00000 -0.04924 -0.04936 0.04938 D31 -0.00981 0.00034 0.00000 0.01574 0.01591 0.00611 D32 3.13126 -0.00024 0.00000 0.01216 0.01236 -3.13956 D33 -3.13275 0.00090 0.00000 0.01219 0.01204 -3.12072 D34 0.00832 0.00033 0.00000 0.00860 0.00848 0.01680 D35 1.14040 -0.00096 0.00000 -0.00210 -0.00487 1.13553 D36 -0.97397 -0.00341 0.00000 -0.03129 -0.03168 -1.00565 D37 -2.96530 -0.00150 0.00000 0.05549 0.05864 -2.90666 D38 1.74030 -0.00196 0.00000 0.01637 0.01637 1.75668 Item Value Threshold Converged? Maximum Force 0.018732 0.000450 NO RMS Force 0.003412 0.000300 NO Maximum Displacement 0.176765 0.001800 NO RMS Displacement 0.058808 0.001200 NO Predicted change in Energy=-1.924630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.220507 0.198332 0.367842 2 6 0 -2.300452 1.049653 -0.130854 3 6 0 -0.993707 0.572679 -0.580765 4 6 0 -0.701096 -0.869725 -0.513588 5 6 0 -1.754665 -1.729662 0.033606 6 6 0 -2.935554 -1.225618 0.450160 7 1 0 0.907067 1.078171 -1.434274 8 1 0 -4.191714 0.539231 0.720022 9 1 0 -2.490884 2.119530 -0.216338 10 6 0 -0.032899 1.424654 -1.009237 11 6 0 0.503441 -1.362261 -0.879754 12 1 0 -1.544917 -2.797824 0.075860 13 1 0 -3.716660 -1.867620 0.858495 14 1 0 1.227652 -0.803661 -1.459752 15 16 0 1.860487 -0.249131 0.945582 16 8 0 3.180062 -0.712339 0.683514 17 1 0 -0.128232 2.498533 -1.066720 18 1 0 0.744741 -2.413783 -0.834072 19 8 0 1.265307 1.038740 0.705812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349054 0.000000 3 C 2.449210 1.462021 0.000000 4 C 2.874907 2.527535 1.473317 0.000000 5 C 2.444906 2.837168 2.501456 1.465920 0.000000 6 C 1.454513 2.432651 2.840325 2.459323 1.349843 7 H 4.588966 3.462354 2.144048 2.688522 4.138045 8 H 1.087882 2.135742 3.452595 3.961232 3.399743 9 H 2.136496 1.090050 2.183367 3.496761 3.926929 10 C 3.682534 2.460483 1.353737 2.440560 3.741886 11 C 4.226078 3.773591 2.464719 1.351880 2.463382 12 H 3.445259 3.926404 3.477827 2.185647 1.089381 13 H 2.180612 3.390419 3.929504 3.460062 2.132815 14 H 4.912251 4.200983 2.757058 2.149340 3.461475 15 S 5.133275 4.489874 3.339391 3.012644 4.011608 16 O 6.472732 5.814107 4.546430 4.064630 5.080243 17 H 4.112306 2.773741 2.166590 3.461111 4.661935 18 H 4.898054 4.665094 3.464870 2.139456 2.732749 19 O 4.576356 3.662617 2.641143 2.999319 4.151643 6 7 8 9 10 6 C 0.000000 7 H 4.860481 0.000000 8 H 2.182993 5.561386 0.000000 9 H 3.439762 3.756842 2.503385 0.000000 10 C 4.192754 1.088229 4.590213 2.674552 0.000000 11 C 3.689719 2.534978 5.312197 4.639932 2.841007 12 H 2.132089 4.828672 4.307716 5.016035 4.614430 13 H 1.090427 5.942502 2.457191 4.307570 5.281817 14 H 4.599793 1.909114 5.993689 4.890668 2.599489 15 S 4.919449 2.886946 6.107498 5.088717 3.194963 16 O 6.141553 3.585730 7.477356 6.402253 4.213700 17 H 4.904211 1.795652 4.852133 2.539472 1.079633 18 H 4.074992 3.546877 5.958531 5.603730 3.920333 19 O 4.779111 2.170220 5.479853 4.015898 2.185329 11 12 13 14 15 11 C 0.000000 12 H 2.677651 0.000000 13 H 4.591966 2.488828 0.000000 14 H 1.083011 3.744587 5.563497 0.000000 15 S 2.532288 4.341547 5.807896 2.548257 0.000000 16 O 3.167098 5.200377 6.995004 2.900661 1.422856 17 H 3.916592 5.600347 5.970475 3.591292 3.943859 18 H 1.079820 2.493592 4.802830 1.793648 3.016252 19 O 2.976452 4.797231 5.769769 2.843506 1.438868 16 17 18 19 16 O 0.000000 17 H 4.931311 0.000000 18 H 3.335981 4.994703 0.000000 19 O 2.594815 2.686041 3.816038 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032795 0.300659 -0.626409 2 6 0 2.167110 1.215944 -0.143926 3 6 0 0.916651 0.810861 0.496202 4 6 0 0.623922 -0.625899 0.640047 5 6 0 1.617316 -1.557014 0.096803 6 6 0 2.746022 -1.119743 -0.500601 7 1 0 -0.885754 1.436306 1.474517 8 1 0 3.960350 0.586025 -1.118034 9 1 0 2.361524 2.286312 -0.212653 10 6 0 0.003056 1.718463 0.913582 11 6 0 -0.533640 -1.057784 1.188779 12 1 0 1.408229 -2.620133 0.209992 13 1 0 3.482253 -1.814810 -0.905419 14 1 0 -1.194944 -0.424699 1.767393 15 16 0 -2.079094 -0.167083 -0.608638 16 8 0 -3.362104 -0.581703 -0.154220 17 1 0 0.099941 2.790224 0.826689 18 1 0 -0.774525 -2.104520 1.299821 19 8 0 -1.466765 1.134915 -0.594648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0041362 0.6572624 0.5741271 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 335.3204849276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.018316 -0.002371 -0.008052 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322685063310E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001329501 -0.001067163 0.000898613 2 6 0.001091532 0.000085755 0.000467010 3 6 0.000198777 0.001994251 -0.004101226 4 6 -0.006247036 0.001232727 0.002275329 5 6 0.001107444 -0.001373710 0.000579789 6 6 -0.001304775 -0.000104151 0.000675072 7 1 -0.000784270 0.002541783 -0.002181270 8 1 -0.000182062 -0.000116943 -0.000338848 9 1 0.000114311 0.000046611 0.000363224 10 6 -0.001147943 0.003745088 -0.009542025 11 6 0.002920060 -0.006340838 -0.003461644 12 1 0.000166294 0.000055209 0.000257283 13 1 -0.000107722 0.000062737 -0.000254733 14 1 0.000426837 -0.000577613 -0.001139745 15 16 0.000478894 0.004256691 0.002678231 16 8 -0.002322453 -0.000359170 -0.000036551 17 1 -0.001735667 0.000045795 0.003976529 18 1 0.000638418 -0.000349621 0.001458308 19 8 0.008018862 -0.003777439 0.007426654 ------------------------------------------------------------------- Cartesian Forces: Max 0.009542025 RMS 0.002793503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011548908 RMS 0.002961821 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37888 0.00505 0.01002 0.01144 0.01204 Eigenvalues --- 0.01455 0.01753 0.01822 0.02025 0.02569 Eigenvalues --- 0.02722 0.02970 0.03088 0.03181 0.04047 Eigenvalues --- 0.05191 0.06319 0.06764 0.08828 0.09592 Eigenvalues --- 0.09931 0.10914 0.11005 0.11408 0.11933 Eigenvalues --- 0.12645 0.13557 0.15495 0.15845 0.16759 Eigenvalues --- 0.19687 0.24030 0.24653 0.25288 0.25565 Eigenvalues --- 0.26318 0.26404 0.27399 0.28122 0.28353 Eigenvalues --- 0.31928 0.37497 0.41151 0.45362 0.47197 Eigenvalues --- 0.52479 0.52856 0.57066 0.60583 0.69612 Eigenvalues --- 0.71411 Eigenvectors required to have negative eigenvalues: R15 R19 A21 A9 R9 1 -0.54945 0.35355 -0.26939 -0.26690 0.20024 A8 A24 D22 A11 D27 1 0.19505 0.18805 0.17393 -0.16278 -0.15680 RFO step: Lambda0=6.901880665D-04 Lambda=-3.30027088D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04337721 RMS(Int)= 0.00205177 Iteration 2 RMS(Cart)= 0.00289966 RMS(Int)= 0.00057279 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00057278 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54934 0.00197 0.00000 0.00492 0.00485 2.55419 R2 2.74863 -0.00102 0.00000 -0.00454 -0.00468 2.74395 R3 2.05580 0.00002 0.00000 -0.00001 -0.00001 2.05579 R4 2.76282 0.00135 0.00000 0.00226 0.00234 2.76515 R5 2.05990 0.00000 0.00000 0.00063 0.00063 2.06053 R6 2.78416 0.00781 0.00000 -0.00229 -0.00214 2.78202 R7 2.55819 0.00511 0.00000 0.01030 0.01030 2.56849 R8 2.77019 0.00132 0.00000 -0.00218 -0.00212 2.76807 R9 2.55468 0.00705 0.00000 0.01840 0.01840 2.57309 R10 2.55083 0.00032 0.00000 0.00411 0.00403 2.55487 R11 2.05863 -0.00001 0.00000 -0.00003 -0.00003 2.05860 R12 2.06061 -0.00006 0.00000 -0.00071 -0.00071 2.05990 R13 2.05646 -0.00063 0.00000 -0.00937 -0.00937 2.04708 R14 2.04021 -0.00001 0.00000 0.00437 0.00437 2.04458 R15 4.12967 0.01155 0.00000 0.01774 0.01774 4.14741 R16 2.04659 0.00060 0.00000 0.00059 0.00059 2.04718 R17 2.04056 0.00054 0.00000 0.00207 0.00207 2.04263 R18 2.68881 -0.00203 0.00000 0.00155 0.00155 2.69036 R19 2.71907 -0.00381 0.00000 0.00305 0.00305 2.72212 A1 2.10030 0.00047 0.00000 -0.00031 -0.00043 2.09986 A2 2.13032 -0.00016 0.00000 -0.00158 -0.00151 2.12880 A3 2.05257 -0.00031 0.00000 0.00188 0.00194 2.05452 A4 2.11466 0.00258 0.00000 0.00798 0.00806 2.12272 A5 2.12847 -0.00132 0.00000 -0.00658 -0.00663 2.12184 A6 2.04005 -0.00126 0.00000 -0.00139 -0.00144 2.03861 A7 2.07474 -0.00420 0.00000 -0.01169 -0.01219 2.06254 A8 2.12521 -0.00626 0.00000 -0.01877 -0.01969 2.10552 A9 2.08245 0.01043 0.00000 0.02762 0.02648 2.10892 A10 2.03598 0.00041 0.00000 0.00824 0.00819 2.04417 A11 2.11917 0.00663 0.00000 0.00565 0.00515 2.12432 A12 2.12675 -0.00703 0.00000 -0.01622 -0.01672 2.11003 A13 2.12338 0.00133 0.00000 0.00135 0.00142 2.12480 A14 2.03901 -0.00072 0.00000 0.00027 0.00023 2.03924 A15 2.12070 -0.00061 0.00000 -0.00166 -0.00170 2.11900 A16 2.11705 -0.00060 0.00000 -0.00475 -0.00489 2.11215 A17 2.04570 0.00022 0.00000 0.00350 0.00357 2.04926 A18 2.12044 0.00038 0.00000 0.00127 0.00133 2.12177 A19 2.13683 0.00272 0.00000 0.02166 0.02127 2.15810 A20 2.18974 -0.00306 0.00000 -0.03720 -0.03852 2.15122 A21 1.63293 0.00279 0.00000 -0.00613 -0.00755 1.62538 A22 1.95214 0.00030 0.00000 0.01728 0.01878 1.97092 A23 1.30485 0.00329 0.00000 0.08609 0.08580 1.39066 A24 1.84408 -0.00471 0.00000 -0.07858 -0.08060 1.76348 A25 2.15670 0.00097 0.00000 -0.00290 -0.00300 2.15371 A26 2.14413 -0.00041 0.00000 -0.00942 -0.00952 2.13461 A27 1.95573 -0.00044 0.00000 0.00694 0.00683 1.96256 A28 2.27092 0.00233 0.00000 -0.00404 -0.00404 2.26687 A29 2.13479 0.00568 0.00000 -0.01036 -0.01036 2.12443 D1 -0.01599 0.00022 0.00000 0.02509 0.02494 0.00895 D2 3.12783 0.00058 0.00000 0.01739 0.01711 -3.13824 D3 3.12593 0.00008 0.00000 0.02094 0.02097 -3.13629 D4 -0.01343 0.00044 0.00000 0.01324 0.01313 -0.00029 D5 -0.00040 -0.00037 0.00000 0.00512 0.00524 0.00484 D6 -3.13808 -0.00006 0.00000 0.00145 0.00158 -3.13650 D7 3.14088 -0.00024 0.00000 0.00909 0.00904 -3.13326 D8 0.00320 0.00007 0.00000 0.00542 0.00539 0.00859 D9 0.02618 0.00033 0.00000 -0.04137 -0.04104 -0.01486 D10 -3.07235 0.00074 0.00000 0.03531 0.03429 -3.03806 D11 -3.11754 -0.00002 0.00000 -0.03405 -0.03357 3.13208 D12 0.06711 0.00039 0.00000 0.04264 0.04176 0.10888 D13 -0.01976 -0.00079 0.00000 0.02740 0.02723 0.00747 D14 -3.10798 -0.00083 0.00000 0.07632 0.07671 -3.03127 D15 3.07985 -0.00160 0.00000 -0.04851 -0.04942 3.03043 D16 -0.00837 -0.00164 0.00000 0.00041 0.00006 -0.00831 D17 -3.03801 0.00036 0.00000 0.04067 0.04071 -2.99731 D18 -0.00629 -0.00013 0.00000 0.06322 0.06236 0.05607 D19 1.95032 -0.00503 0.00000 -0.05538 -0.05508 1.89524 D20 0.14682 0.00113 0.00000 0.11863 0.11902 0.26584 D21 -3.10464 0.00064 0.00000 0.14118 0.14068 -2.96396 D22 -1.14803 -0.00427 0.00000 0.02259 0.02323 -1.12480 D23 0.00433 0.00076 0.00000 0.00156 0.00136 0.00569 D24 3.13181 0.00025 0.00000 -0.00197 -0.00204 3.12978 D25 3.09229 0.00125 0.00000 -0.04687 -0.04698 3.04532 D26 -0.06341 0.00074 0.00000 -0.05040 -0.05037 -0.11378 D27 -0.27237 -0.00066 0.00000 -0.06746 -0.06737 -0.33973 D28 3.13481 -0.00121 0.00000 -0.04205 -0.04198 3.09283 D29 2.92540 -0.00096 0.00000 -0.01677 -0.01684 2.90856 D30 0.04938 -0.00151 0.00000 0.00864 0.00855 0.05794 D31 0.00611 -0.00017 0.00000 -0.01842 -0.01828 -0.01217 D32 -3.13956 -0.00050 0.00000 -0.01459 -0.01447 3.12915 D33 -3.12072 0.00036 0.00000 -0.01474 -0.01475 -3.13546 D34 0.01680 0.00004 0.00000 -0.01091 -0.01093 0.00586 D35 1.13553 -0.00053 0.00000 -0.01031 -0.01087 1.12467 D36 -1.00565 -0.00224 0.00000 -0.02592 -0.02779 -1.03344 D37 -2.90666 -0.00412 0.00000 -0.07672 -0.07430 -2.98096 D38 1.75668 -0.00166 0.00000 -0.00103 -0.00103 1.75565 Item Value Threshold Converged? Maximum Force 0.011549 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.202439 0.001800 NO RMS Displacement 0.043683 0.001200 NO Predicted change in Energy=-1.458615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.205354 0.198831 0.369226 2 6 0 -2.283208 1.045376 -0.140565 3 6 0 -0.991782 0.566259 -0.634311 4 6 0 -0.705197 -0.875066 -0.546140 5 6 0 -1.748383 -1.729583 0.025870 6 6 0 -2.928361 -1.224236 0.450272 7 1 0 0.885591 1.147855 -1.523032 8 1 0 -4.169086 0.548228 0.733392 9 1 0 -2.468339 2.117796 -0.208258 10 6 0 -0.033105 1.444123 -1.031407 11 6 0 0.517376 -1.382595 -0.865102 12 1 0 -1.536014 -2.796753 0.078469 13 1 0 -3.707173 -1.864307 0.864966 14 1 0 1.241645 -0.855088 -1.474003 15 16 0 1.821909 -0.259440 0.936592 16 8 0 3.147450 -0.714873 0.686848 17 1 0 -0.145367 2.517832 -0.959594 18 1 0 0.751716 -2.432739 -0.761854 19 8 0 1.233151 1.036277 0.714170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351621 0.000000 3 C 2.458047 1.463257 0.000000 4 C 2.870878 2.518473 1.472182 0.000000 5 C 2.441196 2.830925 2.505827 1.464797 0.000000 6 C 1.452037 2.432375 2.851759 2.461141 1.351976 7 H 4.606205 3.458757 2.156990 2.752659 4.197209 8 H 1.087876 2.137170 3.459220 3.957462 3.398355 9 H 2.135206 1.090385 2.183806 3.489994 3.921157 10 C 3.684521 2.452664 1.359188 2.462891 3.759311 11 C 4.228853 3.776674 2.475652 1.361619 2.459247 12 H 3.441622 3.920233 3.480530 2.184783 1.089366 13 H 2.180394 3.391906 3.940664 3.461456 2.135203 14 H 4.927885 4.220712 2.777320 2.156739 3.457546 15 S 5.079891 4.440134 3.326615 2.993952 3.967079 16 O 6.426030 5.768460 4.529900 4.048309 5.043382 17 H 4.062887 2.722003 2.151944 3.463540 4.645571 18 H 4.884968 4.657687 3.471316 2.143705 2.713932 19 O 4.529970 3.618761 2.643793 2.999801 4.124716 6 7 8 9 10 6 C 0.000000 7 H 4.905810 0.000000 8 H 2.182014 5.567833 0.000000 9 H 3.437216 3.730719 2.498558 0.000000 10 C 4.206901 1.083269 4.585138 2.657400 0.000000 11 C 3.691665 2.640385 5.314715 4.647438 2.884619 12 H 2.132997 4.897847 4.307074 5.010412 4.634177 13 H 1.090051 5.989085 2.459878 4.306235 5.295349 14 H 4.607391 2.034935 6.009818 4.919770 2.665943 15 S 4.871591 2.984446 6.048606 5.036681 3.196282 16 O 6.101712 3.670058 7.424910 6.353134 4.210652 17 H 4.871945 1.804764 4.789140 2.474012 1.081947 18 H 4.058656 3.663054 5.944428 5.602016 3.964677 19 O 4.743178 2.266786 5.424272 3.965045 2.194716 11 12 13 14 15 11 C 0.000000 12 H 2.665817 0.000000 13 H 4.590425 2.490374 0.000000 14 H 1.083323 3.727683 5.565977 0.000000 15 S 2.491863 4.295344 5.757732 2.549994 0.000000 16 O 3.125970 5.161316 6.952610 2.884619 1.423675 17 H 3.957460 5.590732 5.934528 3.683071 3.896014 18 H 1.080915 2.464215 4.780308 1.798936 2.958591 19 O 2.976134 4.771217 5.730875 2.892306 1.440482 16 17 18 19 16 O 0.000000 17 H 4.899366 0.000000 18 H 3.284714 5.035078 0.000000 19 O 2.594574 2.626175 3.800592 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008941 0.291575 -0.635581 2 6 0 2.145235 1.208451 -0.145445 3 6 0 0.913854 0.813470 0.539253 4 6 0 0.620870 -0.623421 0.668965 5 6 0 1.598346 -1.557762 0.105778 6 6 0 2.726232 -1.126417 -0.502215 7 1 0 -0.859292 1.528645 1.537794 8 1 0 3.928327 0.578806 -1.141251 9 1 0 2.335508 2.278200 -0.236940 10 6 0 0.001852 1.747359 0.918062 11 6 0 -0.560544 -1.069962 1.177758 12 1 0 1.382584 -2.620015 0.214342 13 1 0 3.457298 -1.824474 -0.910221 14 1 0 -1.216687 -0.459215 1.786078 15 16 0 -2.049714 -0.171534 -0.606782 16 8 0 -3.340900 -0.574010 -0.162144 17 1 0 0.104879 2.801356 0.696514 18 1 0 -0.803536 -2.121571 1.236491 19 8 0 -1.441896 1.134392 -0.617074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9798112 0.6669527 0.5812148 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 335.5171353332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001838 0.001150 0.001003 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.452244312839E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468875 0.001044938 -0.000122844 2 6 -0.001203268 -0.001037854 0.000012600 3 6 0.002692401 0.001885012 -0.000045876 4 6 0.003374498 -0.000152244 0.000067312 5 6 -0.001371338 -0.000414155 0.000074236 6 6 0.000792401 -0.001057707 -0.000200793 7 1 0.000201422 0.000775677 0.000242161 8 1 -0.000020222 -0.000021381 -0.000124496 9 1 -0.000009162 -0.000007635 0.000095543 10 6 -0.004653774 0.000149341 -0.004333680 11 6 -0.004299584 -0.000999829 -0.002549470 12 1 0.000072518 0.000044569 0.000072500 13 1 -0.000002581 0.000012719 -0.000008118 14 1 -0.000072581 -0.000715712 -0.000358546 15 16 -0.000037425 0.004144497 0.002298257 16 8 -0.002057165 -0.000380294 -0.000246289 17 1 -0.000603442 -0.000183197 0.000421263 18 1 0.000662084 0.000390216 0.000808090 19 8 0.006066343 -0.003476962 0.003898148 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066343 RMS 0.001828380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006970599 RMS 0.001534137 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.35917 0.00827 0.01020 0.01161 0.01219 Eigenvalues --- 0.01484 0.01716 0.01955 0.02044 0.02596 Eigenvalues --- 0.02725 0.02972 0.03089 0.03154 0.03836 Eigenvalues --- 0.05058 0.06151 0.06842 0.08805 0.09827 Eigenvalues --- 0.10008 0.10914 0.11001 0.11404 0.11968 Eigenvalues --- 0.12556 0.13623 0.15465 0.15839 0.16679 Eigenvalues --- 0.19544 0.24026 0.24653 0.25294 0.25573 Eigenvalues --- 0.26314 0.26399 0.27393 0.28122 0.28344 Eigenvalues --- 0.31825 0.37630 0.40758 0.45368 0.47001 Eigenvalues --- 0.52466 0.52850 0.57066 0.60543 0.69897 Eigenvalues --- 0.71404 Eigenvectors required to have negative eigenvalues: R15 R19 A21 A9 A24 1 -0.49930 0.36322 -0.31595 -0.26206 0.22121 R9 A8 D22 A11 D19 1 0.20483 0.19004 0.17995 -0.16759 0.15104 RFO step: Lambda0=3.325019560D-04 Lambda=-3.60113019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01764902 RMS(Int)= 0.00012534 Iteration 2 RMS(Cart)= 0.00016610 RMS(Int)= 0.00001371 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55419 -0.00074 0.00000 0.00005 0.00005 2.55424 R2 2.74395 0.00029 0.00000 -0.00089 -0.00090 2.74306 R3 2.05579 -0.00003 0.00000 -0.00002 -0.00002 2.05577 R4 2.76515 0.00064 0.00000 -0.00057 -0.00057 2.76459 R5 2.06053 -0.00001 0.00000 0.00039 0.00039 2.06091 R6 2.78202 0.00224 0.00000 -0.00318 -0.00318 2.77884 R7 2.56849 -0.00077 0.00000 0.00317 0.00317 2.57166 R8 2.76807 0.00087 0.00000 0.00006 0.00006 2.76813 R9 2.57309 -0.00235 0.00000 -0.00318 -0.00318 2.56990 R10 2.55487 -0.00115 0.00000 -0.00061 -0.00061 2.55426 R11 2.05860 -0.00003 0.00000 0.00014 0.00014 2.05874 R12 2.05990 -0.00001 0.00000 -0.00009 -0.00009 2.05981 R13 2.04708 -0.00015 0.00000 -0.00084 -0.00084 2.04625 R14 2.04458 -0.00009 0.00000 -0.00041 -0.00041 2.04417 R15 4.14741 0.00697 0.00000 -0.02351 -0.02351 4.12390 R16 2.04718 -0.00020 0.00000 -0.00100 -0.00100 2.04619 R17 2.04263 -0.00016 0.00000 0.00048 0.00048 2.04311 R18 2.69036 -0.00175 0.00000 0.00063 0.00063 2.69098 R19 2.72212 -0.00393 0.00000 0.00895 0.00895 2.73107 A1 2.09986 0.00024 0.00000 -0.00015 -0.00015 2.09971 A2 2.12880 -0.00013 0.00000 -0.00014 -0.00015 2.12866 A3 2.05452 -0.00012 0.00000 0.00031 0.00030 2.05482 A4 2.12272 0.00074 0.00000 0.00228 0.00229 2.12501 A5 2.12184 -0.00042 0.00000 -0.00205 -0.00205 2.11979 A6 2.03861 -0.00032 0.00000 -0.00022 -0.00023 2.03838 A7 2.06254 -0.00117 0.00000 -0.00282 -0.00283 2.05971 A8 2.10552 -0.00133 0.00000 -0.00382 -0.00385 2.10167 A9 2.10892 0.00257 0.00000 0.00784 0.00782 2.11675 A10 2.04417 -0.00017 0.00000 0.00193 0.00193 2.04611 A11 2.12432 0.00257 0.00000 0.00340 0.00339 2.12771 A12 2.11003 -0.00230 0.00000 -0.00522 -0.00522 2.10481 A13 2.12480 0.00046 0.00000 0.00067 0.00067 2.12547 A14 2.03924 -0.00027 0.00000 -0.00095 -0.00095 2.03830 A15 2.11900 -0.00020 0.00000 0.00029 0.00029 2.11929 A16 2.11215 -0.00009 0.00000 -0.00187 -0.00187 2.11028 A17 2.04926 0.00004 0.00000 0.00081 0.00081 2.05008 A18 2.12177 0.00006 0.00000 0.00105 0.00105 2.12282 A19 2.15810 -0.00017 0.00000 -0.00399 -0.00398 2.15412 A20 2.15122 0.00010 0.00000 -0.00282 -0.00279 2.14843 A21 1.62538 0.00284 0.00000 -0.01433 -0.01435 1.61103 A22 1.97092 0.00001 0.00000 0.00657 0.00654 1.97745 A23 1.39066 0.00079 0.00000 0.00550 0.00547 1.39613 A24 1.76348 -0.00325 0.00000 0.01349 0.01347 1.77695 A25 2.15371 0.00042 0.00000 0.00452 0.00451 2.15821 A26 2.13461 0.00028 0.00000 -0.00102 -0.00102 2.13358 A27 1.96256 -0.00057 0.00000 -0.00187 -0.00187 1.96068 A28 2.26687 0.00205 0.00000 -0.00542 -0.00542 2.26145 A29 2.12443 0.00384 0.00000 0.01007 0.01007 2.13450 D1 0.00895 -0.00030 0.00000 -0.00214 -0.00214 0.00681 D2 -3.13824 0.00011 0.00000 -0.00029 -0.00028 -3.13852 D3 -3.13629 -0.00024 0.00000 0.00209 0.00209 -3.13420 D4 -0.00029 0.00017 0.00000 0.00394 0.00394 0.00365 D5 0.00484 -0.00030 0.00000 -0.00035 -0.00035 0.00449 D6 -3.13650 0.00010 0.00000 0.00131 0.00130 -3.13519 D7 -3.13326 -0.00035 0.00000 -0.00440 -0.00440 -3.13766 D8 0.00859 0.00004 0.00000 -0.00275 -0.00274 0.00584 D9 -0.01486 0.00088 0.00000 0.00432 0.00431 -0.01055 D10 -3.03806 0.00003 0.00000 -0.00764 -0.00760 -3.04566 D11 3.13208 0.00049 0.00000 0.00256 0.00255 3.13462 D12 0.10888 -0.00036 0.00000 -0.00940 -0.00937 0.09951 D13 0.00747 -0.00085 0.00000 -0.00396 -0.00395 0.00351 D14 -3.03127 -0.00177 0.00000 -0.00485 -0.00485 -3.03612 D15 3.03043 -0.00028 0.00000 0.00720 0.00723 3.03766 D16 -0.00831 -0.00120 0.00000 0.00631 0.00633 -0.00197 D17 -2.99731 -0.00019 0.00000 0.01287 0.01288 -2.98442 D18 0.05607 -0.00109 0.00000 0.00973 0.00973 0.06580 D19 1.89524 -0.00305 0.00000 0.01554 0.01556 1.91080 D20 0.26584 -0.00080 0.00000 0.00134 0.00134 0.26718 D21 -2.96396 -0.00169 0.00000 -0.00180 -0.00182 -2.96578 D22 -1.12480 -0.00365 0.00000 0.00401 0.00401 -1.12079 D23 0.00569 0.00029 0.00000 0.00166 0.00167 0.00736 D24 3.12978 -0.00005 0.00000 0.00227 0.00227 3.13204 D25 3.04532 0.00150 0.00000 0.00308 0.00309 3.04841 D26 -0.11378 0.00116 0.00000 0.00368 0.00369 -0.11010 D27 -0.33973 0.00008 0.00000 -0.02270 -0.02270 -0.36244 D28 3.09283 -0.00040 0.00000 -0.02959 -0.02959 3.06323 D29 2.90856 -0.00101 0.00000 -0.02407 -0.02407 2.88449 D30 0.05794 -0.00149 0.00000 -0.03096 -0.03096 0.02698 D31 -0.01217 0.00030 0.00000 0.00055 0.00055 -0.01163 D32 3.12915 -0.00011 0.00000 -0.00118 -0.00118 3.12797 D33 -3.13546 0.00065 0.00000 -0.00007 -0.00006 -3.13553 D34 0.00586 0.00024 0.00000 -0.00179 -0.00179 0.00407 D35 1.12467 -0.00246 0.00000 -0.02812 -0.02809 1.09657 D36 -1.03344 -0.00172 0.00000 -0.02637 -0.02634 -1.05978 D37 -2.98096 -0.00223 0.00000 -0.03227 -0.03233 -3.01329 D38 1.75565 -0.00184 0.00000 -0.00564 -0.00564 1.75001 Item Value Threshold Converged? Maximum Force 0.006971 0.000450 NO RMS Force 0.001534 0.000300 NO Maximum Displacement 0.071003 0.001800 NO RMS Displacement 0.017668 0.001200 NO Predicted change in Energy=-1.490462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.199480 0.196886 0.369858 2 6 0 -2.278374 1.044930 -0.139391 3 6 0 -0.983825 0.571588 -0.629629 4 6 0 -0.696757 -0.867992 -0.542621 5 6 0 -1.737891 -1.725826 0.028247 6 6 0 -2.919714 -1.225095 0.451958 7 1 0 0.881095 1.165989 -1.533253 8 1 0 -4.165767 0.544279 0.729107 9 1 0 -2.467672 2.116816 -0.207287 10 6 0 -0.033799 1.458418 -1.033283 11 6 0 0.522815 -1.378320 -0.861419 12 1 0 -1.521213 -2.792207 0.080782 13 1 0 -3.697588 -1.867400 0.864827 14 1 0 1.243004 -0.865748 -1.486755 15 16 0 1.792853 -0.274693 0.936740 16 8 0 3.109877 -0.752121 0.681185 17 1 0 -0.156989 2.530546 -0.959120 18 1 0 0.761958 -2.424759 -0.732190 19 8 0 1.224936 1.032607 0.697783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351647 0.000000 3 C 2.459370 1.462956 0.000000 4 C 2.868833 2.514632 1.470499 0.000000 5 C 2.439213 2.827952 2.505898 1.464831 0.000000 6 C 1.451564 2.431876 2.854043 2.461351 1.351654 7 H 4.605657 3.455394 2.155870 2.758268 4.202376 8 H 1.087867 2.137100 3.460009 3.955481 3.396935 9 H 2.134191 1.090589 2.183553 3.486785 3.918413 10 C 3.685350 2.451149 1.360866 2.468288 3.764331 11 C 4.225257 3.773609 2.475042 1.359935 2.454192 12 H 3.440177 3.917319 3.479739 2.184253 1.089439 13 H 2.180455 3.391798 3.942914 3.461895 2.135491 14 H 4.930706 4.226840 2.785564 2.157328 3.452636 15 S 5.046496 4.412975 3.298430 2.956123 3.923939 16 O 6.387919 5.738988 4.497648 4.000198 4.987512 17 H 4.058189 2.716484 2.151683 3.466248 4.646595 18 H 4.876527 4.651211 3.469347 2.141800 2.704813 19 O 4.514578 3.601970 2.617859 2.973849 4.103118 6 7 8 9 10 6 C 0.000000 7 H 4.909632 0.000000 8 H 2.181775 5.565574 0.000000 9 H 3.436177 3.725117 2.496645 0.000000 10 C 4.211376 1.082827 4.584194 2.653205 0.000000 11 C 3.687742 2.655792 5.311211 4.646168 2.895935 12 H 2.132937 4.903418 4.306522 5.007722 4.639111 13 H 1.090002 5.993044 2.460449 4.305358 5.299740 14 H 4.606078 2.064242 6.012738 4.929690 2.690280 15 S 4.831828 3.001288 6.018221 5.017986 3.197080 16 O 6.052455 3.681080 7.390395 6.334764 4.208156 17 H 4.871204 1.808110 4.781806 2.464890 1.081728 18 H 4.049210 3.680946 5.935743 5.597493 3.975292 19 O 4.726073 2.261314 5.412867 3.953481 2.182274 11 12 13 14 15 11 C 0.000000 12 H 2.657982 0.000000 13 H 4.585949 2.491305 0.000000 14 H 1.082796 3.716088 5.562615 0.000000 15 S 2.462592 4.248950 5.717239 2.554409 0.000000 16 O 3.076465 5.096020 6.900663 2.863231 1.424008 17 H 3.968742 5.592334 5.933342 3.711225 3.907113 18 H 1.081167 2.451287 4.769555 1.797578 2.910473 19 O 2.955783 4.748813 5.715697 2.894181 1.445221 16 17 18 19 16 O 0.000000 17 H 4.913137 0.000000 18 H 3.210618 5.044899 0.000000 19 O 2.595869 2.626569 3.769954 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000614 0.268777 -0.631317 2 6 0 2.142575 1.196947 -0.152547 3 6 0 0.903615 0.821365 0.528744 4 6 0 0.600818 -0.610494 0.671781 5 6 0 1.571736 -1.559217 0.121351 6 6 0 2.705692 -1.145127 -0.486631 7 1 0 -0.853329 1.571351 1.527967 8 1 0 3.926073 0.544171 -1.132453 9 1 0 2.344044 2.264002 -0.253476 10 6 0 0.006010 1.774052 0.901099 11 6 0 -0.581691 -1.047712 1.181622 12 1 0 1.344673 -2.618164 0.239460 13 1 0 3.432522 -1.853455 -0.884243 14 1 0 -1.229706 -0.439899 1.800562 15 16 0 -2.026231 -0.175730 -0.612065 16 8 0 -3.312073 -0.587079 -0.159074 17 1 0 0.126900 2.823200 0.666986 18 1 0 -0.838989 -2.096972 1.223730 19 8 0 -1.429014 1.140317 -0.615940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9738133 0.6764673 0.5872643 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 336.0851345574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005235 0.001305 0.001695 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442957441538E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102326 0.000811903 -0.000252035 2 6 -0.001009135 -0.000436742 0.000502835 3 6 0.001045320 0.002284126 -0.001455251 4 6 0.000210642 0.000781326 0.000247267 5 6 -0.000855690 -0.000530195 0.000408089 6 6 0.000342835 -0.000682737 -0.000120182 7 1 0.000593905 0.001009731 0.000150933 8 1 0.000012581 0.000007707 -0.000026812 9 1 -0.000006643 -0.000003328 0.000036120 10 6 -0.004493926 -0.001838664 -0.003323357 11 6 -0.000618863 -0.001861798 -0.001606305 12 1 -0.000022924 0.000010045 0.000044721 13 1 0.000003410 -0.000012571 0.000010971 14 1 0.000108929 -0.000238659 -0.000488431 15 16 -0.001369508 0.006499191 0.001273660 16 8 -0.001135227 -0.000402502 -0.000115486 17 1 -0.000270973 -0.000108959 0.000461736 18 1 0.000380447 -0.000144285 -0.000250634 19 8 0.006982494 -0.005143588 0.004502161 ------------------------------------------------------------------- Cartesian Forces: Max 0.006982494 RMS 0.001868877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006886803 RMS 0.001655669 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29855 -0.00665 0.00958 0.01133 0.01216 Eigenvalues --- 0.01517 0.01809 0.02035 0.02275 0.02722 Eigenvalues --- 0.02828 0.03010 0.03069 0.03152 0.03528 Eigenvalues --- 0.04677 0.06040 0.07682 0.08848 0.09871 Eigenvalues --- 0.10152 0.10914 0.10999 0.11414 0.12087 Eigenvalues --- 0.12579 0.13939 0.15485 0.15867 0.16699 Eigenvalues --- 0.19549 0.24012 0.24658 0.25309 0.25576 Eigenvalues --- 0.26311 0.26397 0.27402 0.28120 0.28473 Eigenvalues --- 0.31320 0.37824 0.39879 0.45303 0.46268 Eigenvalues --- 0.52472 0.52873 0.57146 0.60550 0.70013 Eigenvalues --- 0.71343 Eigenvectors required to have negative eigenvalues: R15 R19 A9 A21 R9 1 0.36549 -0.35638 0.31015 0.26273 -0.23128 A8 D22 A11 D38 A24 1 -0.21954 -0.18104 0.17975 0.17202 -0.16391 RFO step: Lambda0=4.361957899D-04 Lambda=-6.66557219D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.07965369 RMS(Int)= 0.00891858 Iteration 2 RMS(Cart)= 0.01922956 RMS(Int)= 0.00093990 Iteration 3 RMS(Cart)= 0.00043217 RMS(Int)= 0.00090376 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00090376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55424 -0.00049 0.00000 -0.00866 -0.00867 2.54558 R2 2.74306 0.00034 0.00000 0.00670 0.00670 2.74976 R3 2.05577 -0.00002 0.00000 0.00013 0.00013 2.05590 R4 2.76459 0.00089 0.00000 0.01159 0.01158 2.77617 R5 2.06091 0.00000 0.00000 0.00004 0.00004 2.06096 R6 2.77884 0.00209 0.00000 0.01886 0.01886 2.79771 R7 2.57166 -0.00065 0.00000 -0.01166 -0.01166 2.56001 R8 2.76813 0.00103 0.00000 0.01008 0.01008 2.77821 R9 2.56990 0.00128 0.00000 -0.05694 -0.05694 2.51296 R10 2.55426 -0.00046 0.00000 -0.00995 -0.00994 2.54431 R11 2.05874 -0.00001 0.00000 0.00087 0.00087 2.05961 R12 2.05981 0.00001 0.00000 0.00003 0.00003 2.05983 R13 2.04625 0.00016 0.00000 0.00552 0.00552 2.05177 R14 2.04417 -0.00005 0.00000 -0.00923 -0.00923 2.03494 R15 4.12390 0.00689 0.00000 0.23514 0.23514 4.35904 R16 2.04619 0.00024 0.00000 0.00096 0.00096 2.04715 R17 2.04311 0.00019 0.00000 -0.00138 -0.00138 2.04173 R18 2.69098 -0.00089 0.00000 -0.00697 -0.00697 2.68401 R19 2.73107 -0.00631 0.00000 0.01333 0.01333 2.74440 A1 2.09971 0.00014 0.00000 -0.00149 -0.00158 2.09813 A2 2.12866 -0.00009 0.00000 0.00365 0.00359 2.13225 A3 2.05482 -0.00005 0.00000 -0.00215 -0.00221 2.05261 A4 2.12501 0.00056 0.00000 0.00459 0.00456 2.12957 A5 2.11979 -0.00030 0.00000 0.00184 0.00185 2.12164 A6 2.03838 -0.00026 0.00000 -0.00641 -0.00640 2.03198 A7 2.05971 -0.00074 0.00000 -0.00189 -0.00192 2.05779 A8 2.10167 -0.00139 0.00000 -0.01248 -0.01248 2.08920 A9 2.11675 0.00218 0.00000 0.01329 0.01327 2.13002 A10 2.04611 -0.00037 0.00000 -0.01119 -0.01120 2.03490 A11 2.12771 0.00197 0.00000 0.01759 0.01759 2.14530 A12 2.10481 -0.00151 0.00000 -0.00581 -0.00581 2.09900 A13 2.12547 0.00036 0.00000 0.00891 0.00891 2.13438 A14 2.03830 -0.00013 0.00000 -0.00633 -0.00633 2.03197 A15 2.11929 -0.00023 0.00000 -0.00259 -0.00259 2.11670 A16 2.11028 0.00006 0.00000 0.00129 0.00128 2.11156 A17 2.05008 -0.00002 0.00000 -0.00289 -0.00289 2.04718 A18 2.12282 -0.00004 0.00000 0.00161 0.00161 2.12443 A19 2.15412 0.00074 0.00000 -0.05561 -0.05910 2.09502 A20 2.14843 -0.00058 0.00000 0.04475 0.04437 2.19280 A21 1.61103 0.00572 0.00000 -0.11527 -0.11578 1.49525 A22 1.97745 -0.00028 0.00000 0.01847 0.01780 1.99525 A23 1.39613 -0.00027 0.00000 -0.04424 -0.04771 1.34842 A24 1.77695 -0.00462 0.00000 0.06939 0.07042 1.84736 A25 2.15821 -0.00003 0.00000 0.00535 0.00512 2.16334 A26 2.13358 0.00041 0.00000 0.00597 0.00574 2.13933 A27 1.96068 -0.00045 0.00000 -0.00227 -0.00251 1.95818 A28 2.26145 0.00164 0.00000 0.00540 0.00540 2.26686 A29 2.13450 0.00414 0.00000 0.01021 0.01021 2.14471 D1 0.00681 -0.00022 0.00000 -0.01347 -0.01348 -0.00667 D2 -3.13852 0.00007 0.00000 -0.00757 -0.00757 3.13709 D3 -3.13420 -0.00022 0.00000 -0.03570 -0.03575 3.11324 D4 0.00365 0.00007 0.00000 -0.02981 -0.02983 -0.02618 D5 0.00449 -0.00027 0.00000 -0.00254 -0.00253 0.00195 D6 -3.13519 0.00006 0.00000 -0.00880 -0.00878 3.13922 D7 -3.13766 -0.00026 0.00000 0.01878 0.01873 -3.11893 D8 0.00584 0.00007 0.00000 0.01252 0.01249 0.01833 D9 -0.01055 0.00070 0.00000 0.02107 0.02110 0.01055 D10 -3.04566 -0.00006 0.00000 0.03154 0.03146 -3.01419 D11 3.13462 0.00042 0.00000 0.01542 0.01545 -3.13311 D12 0.09951 -0.00033 0.00000 0.02589 0.02582 0.12534 D13 0.00351 -0.00069 0.00000 -0.01300 -0.01296 -0.00945 D14 -3.03612 -0.00162 0.00000 -0.01923 -0.01921 -3.05533 D15 3.03766 -0.00016 0.00000 -0.02522 -0.02527 3.01239 D16 -0.00197 -0.00108 0.00000 -0.03145 -0.03151 -0.03349 D17 -2.98442 0.00017 0.00000 -0.15708 -0.15527 -3.13969 D18 0.06580 -0.00144 0.00000 -0.04697 -0.04658 0.01923 D19 1.91080 -0.00324 0.00000 -0.03196 -0.03419 1.87661 D20 0.26718 -0.00043 0.00000 -0.14526 -0.14343 0.12375 D21 -2.96578 -0.00203 0.00000 -0.03515 -0.03474 -3.00052 D22 -1.12079 -0.00384 0.00000 -0.02014 -0.02235 -1.14314 D23 0.00736 0.00024 0.00000 -0.00206 -0.00203 0.00533 D24 3.13204 -0.00009 0.00000 -0.00305 -0.00302 3.12902 D25 3.04841 0.00137 0.00000 0.00554 0.00550 3.05391 D26 -0.11010 0.00103 0.00000 0.00454 0.00451 -0.10559 D27 -0.36244 0.00018 0.00000 0.18915 0.18919 -0.17325 D28 3.06323 0.00059 0.00000 0.14844 0.14843 -3.07152 D29 2.88449 -0.00086 0.00000 0.18295 0.18296 3.06745 D30 0.02698 -0.00044 0.00000 0.14224 0.14220 0.16918 D31 -0.01163 0.00025 0.00000 0.01021 0.01021 -0.00142 D32 3.12797 -0.00010 0.00000 0.01673 0.01672 -3.13849 D33 -3.13553 0.00059 0.00000 0.01128 0.01128 -3.12425 D34 0.00407 0.00025 0.00000 0.01780 0.01779 0.02187 D35 1.09657 -0.00157 0.00000 0.20961 0.21337 1.30995 D36 -1.05978 -0.00129 0.00000 0.24184 0.23825 -0.82152 D37 -3.01329 -0.00145 0.00000 0.23706 0.23688 -2.77641 D38 1.75001 -0.00113 0.00000 -0.12511 -0.12511 1.62490 Item Value Threshold Converged? Maximum Force 0.006887 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.338516 0.001800 NO RMS Displacement 0.086834 0.001200 NO Predicted change in Energy=-1.629848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178438 0.210210 0.381389 2 6 0 -2.278854 1.048212 -0.169133 3 6 0 -0.984006 0.576047 -0.677700 4 6 0 -0.688438 -0.871507 -0.582544 5 6 0 -1.724138 -1.715723 0.030658 6 6 0 -2.888828 -1.212302 0.481034 7 1 0 0.902912 1.130915 -1.463937 8 1 0 -4.127122 0.560834 0.782217 9 1 0 -2.474801 2.117334 -0.258657 10 6 0 -0.055186 1.473942 -1.085481 11 6 0 0.486554 -1.393037 -0.922801 12 1 0 -1.508841 -2.782588 0.088305 13 1 0 -3.649230 -1.846492 0.936808 14 1 0 1.266090 -0.843936 -1.436964 15 16 0 1.808861 -0.336584 0.991738 16 8 0 3.178158 -0.626825 0.750728 17 1 0 -0.164336 2.544945 -1.060284 18 1 0 0.676125 -2.456649 -0.911325 19 8 0 1.080988 0.911104 0.841488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.463948 1.469086 0.000000 4 C 2.880864 2.526985 1.480482 0.000000 5 C 2.438692 2.826122 2.510334 1.470167 0.000000 6 C 1.455109 2.429961 2.858182 2.467601 1.346393 7 H 4.572783 3.436130 2.118137 2.705355 4.151934 8 H 1.087935 2.135111 3.465655 3.967206 3.394390 9 H 2.131170 1.090610 2.184865 3.497023 3.916570 10 C 3.674701 2.442465 1.354698 2.480945 3.768969 11 C 4.207549 3.764995 2.469799 1.329802 2.429067 12 H 3.439519 3.915894 3.484630 2.185253 1.089898 13 H 2.181778 3.388266 3.946993 3.467754 2.131710 14 H 4.916448 4.213579 2.766905 2.133301 3.443166 15 S 5.054172 4.469306 3.379352 3.000169 3.912516 16 O 6.422099 5.781944 4.561898 4.097323 5.073136 17 H 4.076055 2.739625 2.166746 3.489279 4.666522 18 H 4.862191 4.644007 3.465235 2.117263 2.682828 19 O 4.341158 3.511224 2.585420 2.887290 3.927645 6 7 8 9 10 6 C 0.000000 7 H 4.863216 0.000000 8 H 2.183597 5.538180 0.000000 9 H 3.435846 3.719498 2.497253 0.000000 10 C 4.207066 1.085748 4.571949 2.636689 0.000000 11 C 3.660139 2.614673 5.292513 4.640411 2.922245 12 H 2.127064 4.851960 4.302951 5.006266 4.648541 13 H 1.090018 5.945631 2.459166 4.303526 5.294534 14 H 4.591052 2.008150 5.998740 4.914448 2.691073 15 S 4.805829 3.000772 6.007092 5.092638 3.326787 16 O 6.101135 3.629206 7.401260 6.364371 4.270761 17 H 4.890340 1.816985 4.799498 2.482681 1.076845 18 H 4.024420 3.636953 5.919837 5.592462 4.001836 19 O 4.516439 2.322717 5.220212 3.912665 2.306705 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.557244 2.485458 0.000000 14 H 1.083306 3.712824 5.549801 0.000000 15 S 2.555396 4.219748 5.663356 2.539803 0.000000 16 O 3.260753 5.201353 6.937971 2.913612 1.420317 17 H 3.993777 5.613338 5.951267 3.697638 4.050618 18 H 1.080435 2.424783 4.743057 1.795883 3.065847 19 O 2.962285 4.573605 5.476165 2.881974 1.452273 16 17 18 19 16 O 0.000000 17 H 4.950975 0.000000 18 H 3.517221 5.073904 0.000000 19 O 2.602227 2.799465 3.818118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970733 0.237872 -0.681529 2 6 0 2.159260 1.182679 -0.168279 3 6 0 0.928753 0.841605 0.558174 4 6 0 0.599872 -0.591717 0.729207 5 6 0 1.538646 -1.557236 0.139404 6 6 0 2.647629 -1.171637 -0.519568 7 1 0 -0.838332 1.578641 1.464096 8 1 0 3.868901 0.488009 -1.242178 9 1 0 2.382339 2.245073 -0.273090 10 6 0 0.071791 1.824416 0.925467 11 6 0 -0.533109 -1.011926 1.284320 12 1 0 1.300304 -2.611764 0.277394 13 1 0 3.335950 -1.895567 -0.955776 14 1 0 -1.234680 -0.362251 1.793509 15 16 0 -2.062125 -0.219183 -0.603461 16 8 0 -3.396246 -0.419552 -0.159306 17 1 0 0.194727 2.873943 0.718164 18 1 0 -0.740218 -2.056989 1.464013 19 8 0 -1.300809 1.009991 -0.739937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9403628 0.6673987 0.5902941 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 335.5692258766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.014535 -0.002848 0.007022 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210532037556E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761518 -0.000947960 0.002098805 2 6 0.000410982 0.000556765 -0.003078775 3 6 -0.001967965 0.007535776 0.002267033 4 6 -0.026737907 0.012585609 0.009187095 5 6 -0.000395016 -0.003255449 -0.002954376 6 6 -0.002628093 0.000834995 0.001348842 7 1 0.000805627 0.005067816 -0.002585357 8 1 -0.000351455 -0.000117626 -0.000764350 9 1 0.000130774 0.000160307 0.000327437 10 6 -0.000512103 -0.009859460 -0.001813295 11 6 0.024132222 -0.012387489 -0.014075278 12 1 0.000213349 -0.000057271 0.000411308 13 1 -0.000170509 0.000004755 -0.000095596 14 1 0.000201759 -0.001124915 -0.003418390 15 16 -0.010030172 0.019186675 0.003534210 16 8 -0.000994414 -0.000842604 -0.000878295 17 1 -0.002016378 -0.000242036 -0.000058722 18 1 0.002833137 -0.000879132 0.002836056 19 8 0.017837678 -0.016218757 0.007711648 ------------------------------------------------------------------- Cartesian Forces: Max 0.026737907 RMS 0.007603612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033399032 RMS 0.005353411 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29443 -0.00511 0.00976 0.01186 0.01274 Eigenvalues --- 0.01663 0.01791 0.02036 0.02282 0.02649 Eigenvalues --- 0.02726 0.02980 0.03063 0.03155 0.03469 Eigenvalues --- 0.04580 0.06053 0.07672 0.08865 0.09867 Eigenvalues --- 0.10031 0.10913 0.10997 0.11413 0.12077 Eigenvalues --- 0.12524 0.13886 0.15531 0.15939 0.16708 Eigenvalues --- 0.19746 0.23992 0.24678 0.25402 0.25575 Eigenvalues --- 0.26311 0.26396 0.27405 0.28120 0.28569 Eigenvalues --- 0.31253 0.38964 0.39886 0.45628 0.47018 Eigenvalues --- 0.52505 0.53045 0.57548 0.60814 0.69784 Eigenvalues --- 0.71555 Eigenvectors required to have negative eigenvalues: R15 R19 A9 A21 R9 1 -0.39831 0.35446 -0.31559 -0.24626 0.23664 A8 A11 D22 A24 D38 1 0.22338 -0.18284 0.17149 0.16237 -0.15491 RFO step: Lambda0=8.885439070D-04 Lambda=-9.99762885D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.07990330 RMS(Int)= 0.01382941 Iteration 2 RMS(Cart)= 0.02409471 RMS(Int)= 0.00079430 Iteration 3 RMS(Cart)= 0.00070375 RMS(Int)= 0.00065249 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00065249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54558 0.00234 0.00000 0.01893 0.01890 2.56448 R2 2.74976 0.00023 0.00000 -0.00729 -0.00734 2.74242 R3 2.05590 -0.00001 0.00000 0.00061 0.00061 2.05651 R4 2.77617 0.00007 0.00000 -0.01539 -0.01536 2.76081 R5 2.06096 0.00011 0.00000 -0.00183 -0.00183 2.05913 R6 2.79771 0.00301 0.00000 0.01193 0.01199 2.80969 R7 2.56001 -0.00022 0.00000 -0.01235 -0.01235 2.54766 R8 2.77821 0.00259 0.00000 -0.02178 -0.02176 2.75645 R9 2.51296 0.03340 0.00000 0.13452 0.13452 2.64748 R10 2.54431 0.00300 0.00000 0.02270 0.02266 2.56698 R11 2.05961 0.00012 0.00000 -0.00107 -0.00107 2.05854 R12 2.05983 0.00008 0.00000 -0.00009 -0.00009 2.05974 R13 2.05177 0.00001 0.00000 0.00490 0.00490 2.05666 R14 2.03494 -0.00004 0.00000 0.00198 0.00198 2.03693 R15 4.35904 0.01150 0.00000 0.15463 0.15463 4.51368 R16 2.04715 0.00120 0.00000 -0.01376 -0.01376 2.03339 R17 2.04173 0.00139 0.00000 -0.00605 -0.00605 2.03567 R18 2.68401 -0.00064 0.00000 0.00916 0.00916 2.69317 R19 2.74440 -0.02101 0.00000 -0.04434 -0.04434 2.70005 A1 2.09813 0.00040 0.00000 0.00699 0.00693 2.10506 A2 2.13225 -0.00021 0.00000 -0.00520 -0.00517 2.12708 A3 2.05261 -0.00019 0.00000 -0.00185 -0.00182 2.05079 A4 2.12957 0.00047 0.00000 -0.01495 -0.01493 2.11464 A5 2.12164 -0.00024 0.00000 0.01059 0.01058 2.13222 A6 2.03198 -0.00023 0.00000 0.00435 0.00434 2.03633 A7 2.05779 -0.00022 0.00000 0.00660 0.00657 2.06435 A8 2.08920 -0.00068 0.00000 0.06042 0.06004 2.14924 A9 2.13002 0.00112 0.00000 -0.07045 -0.07049 2.05952 A10 2.03490 -0.00015 0.00000 0.01182 0.01188 2.04678 A11 2.14530 0.00005 0.00000 -0.03125 -0.03135 2.11395 A12 2.09900 0.00030 0.00000 0.01795 0.01787 2.11687 A13 2.13438 -0.00027 0.00000 -0.01575 -0.01576 2.11862 A14 2.03197 0.00015 0.00000 0.01163 0.01159 2.04356 A15 2.11670 0.00011 0.00000 0.00433 0.00430 2.12099 A16 2.11156 -0.00024 0.00000 0.00517 0.00511 2.11667 A17 2.04718 0.00003 0.00000 -0.00104 -0.00101 2.04617 A18 2.12443 0.00022 0.00000 -0.00416 -0.00413 2.12031 A19 2.09502 0.00580 0.00000 0.05679 0.05609 2.15111 A20 2.19280 -0.00385 0.00000 0.03269 0.02974 2.22254 A21 1.49525 0.01378 0.00000 0.04099 0.03902 1.53427 A22 1.99525 -0.00187 0.00000 -0.08821 -0.08781 1.90744 A23 1.34842 0.00154 0.00000 -0.03792 -0.03787 1.31055 A24 1.84736 -0.00991 0.00000 0.07570 0.07338 1.92075 A25 2.16334 0.00031 0.00000 -0.00548 -0.00594 2.15740 A26 2.13933 0.00160 0.00000 -0.03443 -0.03489 2.10444 A27 1.95818 -0.00177 0.00000 0.05186 0.05140 2.00958 A28 2.26686 0.00190 0.00000 -0.00229 -0.00229 2.26456 A29 2.14471 0.00990 0.00000 -0.06716 -0.06716 2.07755 D1 -0.00667 -0.00074 0.00000 -0.00880 -0.00856 -0.01524 D2 3.13709 0.00013 0.00000 -0.00826 -0.00789 3.12920 D3 3.11324 -0.00026 0.00000 -0.01177 -0.01174 3.10150 D4 -0.02618 0.00061 0.00000 -0.01123 -0.01107 -0.03725 D5 0.00195 -0.00060 0.00000 -0.00147 -0.00154 0.00041 D6 3.13922 0.00033 0.00000 -0.00653 -0.00666 3.13256 D7 -3.11893 -0.00106 0.00000 0.00142 0.00155 -3.11738 D8 0.01833 -0.00013 0.00000 -0.00364 -0.00357 0.01476 D9 0.01055 0.00195 0.00000 0.01490 0.01473 0.02528 D10 -3.01419 -0.00020 0.00000 0.05215 0.05313 -2.96107 D11 -3.13311 0.00112 0.00000 0.01440 0.01410 -3.11900 D12 0.12534 -0.00103 0.00000 0.05165 0.05250 0.17784 D13 -0.00945 -0.00181 0.00000 -0.01094 -0.01115 -0.02060 D14 -3.05533 -0.00415 0.00000 0.00568 0.00514 -3.05019 D15 3.01239 0.00025 0.00000 -0.03968 -0.03856 2.97383 D16 -0.03349 -0.00209 0.00000 -0.02306 -0.02227 -0.05576 D17 -3.13969 0.00245 0.00000 -0.09398 -0.09387 3.04962 D18 0.01923 -0.00377 0.00000 -0.18781 -0.18843 -0.16920 D19 1.87661 -0.00654 0.00000 -0.06008 -0.05951 1.81709 D20 0.12375 0.00031 0.00000 -0.06095 -0.06088 0.06287 D21 -3.00052 -0.00590 0.00000 -0.15477 -0.15543 3.12723 D22 -1.14314 -0.00868 0.00000 -0.02705 -0.02652 -1.16966 D23 0.00533 0.00059 0.00000 0.00130 0.00152 0.00686 D24 3.12902 0.00005 0.00000 0.01527 0.01539 -3.13878 D25 3.05391 0.00285 0.00000 -0.01771 -0.01766 3.03625 D26 -0.10559 0.00231 0.00000 -0.00374 -0.00380 -0.10939 D27 -0.17325 -0.00140 0.00000 0.00048 0.00064 -0.17260 D28 -3.07152 -0.00197 0.00000 -0.07041 -0.07031 3.14135 D29 3.06745 -0.00380 0.00000 0.01815 0.01805 3.08550 D30 0.16918 -0.00437 0.00000 -0.05274 -0.05290 0.11628 D31 -0.00142 0.00064 0.00000 0.00515 0.00499 0.00357 D32 -3.13849 -0.00033 0.00000 0.01042 0.01032 -3.12817 D33 -3.12425 0.00121 0.00000 -0.00955 -0.00955 -3.13380 D34 0.02187 0.00024 0.00000 -0.00427 -0.00422 0.01764 D35 1.30995 -0.00169 0.00000 0.24850 0.24684 1.55679 D36 -0.82152 -0.00309 0.00000 0.19293 0.19186 -0.62967 D37 -2.77641 -0.00275 0.00000 0.30325 0.30598 -2.47043 D38 1.62490 -0.00257 0.00000 -0.24195 -0.24195 1.38295 Item Value Threshold Converged? Maximum Force 0.033399 0.000450 NO RMS Force 0.005353 0.000300 NO Maximum Displacement 0.399415 0.001800 NO RMS Displacement 0.096642 0.001200 NO Predicted change in Energy=-6.547683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.216883 0.216123 0.382734 2 6 0 -2.312978 1.064399 -0.169541 3 6 0 -1.030722 0.578932 -0.674052 4 6 0 -0.750249 -0.879213 -0.597893 5 6 0 -1.773703 -1.726129 0.004554 6 6 0 -2.938992 -1.205589 0.469691 7 1 0 0.958105 1.040003 -1.339611 8 1 0 -4.159648 0.570044 0.795337 9 1 0 -2.500062 2.134210 -0.258020 10 6 0 -0.025619 1.398436 -1.042463 11 6 0 0.499681 -1.396174 -0.962848 12 1 0 -1.563952 -2.793569 0.061264 13 1 0 -3.699577 -1.835226 0.931321 14 1 0 1.262732 -0.818331 -1.454460 15 16 0 1.942216 -0.294535 1.036182 16 8 0 3.290453 -0.415464 0.590388 17 1 0 -0.064244 2.469412 -1.158118 18 1 0 0.693444 -2.454203 -0.904030 19 8 0 1.067468 0.834774 1.005107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357064 0.000000 3 C 2.455143 1.460956 0.000000 4 C 2.871528 2.530462 1.486826 0.000000 5 C 2.449109 2.847485 2.515120 1.458652 0.000000 6 C 1.451224 2.439950 2.852045 2.457001 1.358387 7 H 4.590836 3.474139 2.147321 2.674324 4.113518 8 H 1.088259 2.141394 3.456785 3.957959 3.404480 9 H 2.145567 1.089644 2.179664 3.501154 3.936846 10 C 3.689609 2.470948 1.348163 2.431135 3.730274 11 C 4.268833 3.820315 2.515269 1.400987 2.492591 12 H 3.448734 3.936779 3.492676 2.182054 1.089330 13 H 2.177607 3.397408 3.940580 3.457020 2.140045 14 H 4.950993 4.240447 2.796661 2.188494 3.488948 15 S 5.225330 4.626786 3.539238 3.203345 4.113608 16 O 6.541211 5.845163 4.610877 4.237257 5.263717 17 H 4.170213 2.829868 2.177686 3.463777 4.677245 18 H 4.906839 4.686002 3.496505 2.158371 2.728082 19 O 4.373298 3.586076 2.699524 2.968409 3.953680 6 7 8 9 10 6 C 0.000000 7 H 4.848053 0.000000 8 H 2.179201 5.565093 0.000000 9 H 3.446227 3.784976 2.512052 0.000000 10 C 4.189904 1.088340 4.599341 2.698070 0.000000 11 C 3.730008 2.507401 5.354117 4.686027 2.844665 12 H 2.139913 4.797864 4.311658 5.026057 4.599738 13 H 1.089970 5.926050 2.452648 4.313907 5.277344 14 H 4.637544 1.886635 6.032527 4.930273 2.596853 15 S 4.997712 2.897215 6.167516 5.225667 3.325552 16 O 6.280514 3.359036 7.517795 6.383627 4.117374 17 H 4.941617 1.766733 4.918935 2.618348 1.077895 18 H 4.079307 3.531183 5.965436 5.627553 3.921613 19 O 4.527856 2.356221 5.238018 4.001411 2.388534 11 12 13 14 15 11 C 0.000000 12 H 2.694458 0.000000 13 H 4.627570 2.497261 0.000000 14 H 1.076026 3.766846 5.599155 0.000000 15 S 2.700118 4.414618 5.849321 2.634266 0.000000 16 O 3.341069 5.431446 7.140902 2.907809 1.425166 17 H 3.911380 5.606692 6.009269 3.557800 4.059586 18 H 1.077233 2.478468 4.801071 1.817454 3.160383 19 O 3.028590 4.580402 5.464345 2.969908 1.428807 16 17 18 19 16 O 0.000000 17 H 4.757496 0.000000 18 H 3.624113 4.988050 0.000000 19 O 2.583940 2.938087 3.821265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019107 0.342526 -0.666186 2 6 0 2.179239 1.247963 -0.103665 3 6 0 0.970254 0.823497 0.598171 4 6 0 0.696099 -0.633470 0.711036 5 6 0 1.648715 -1.543319 0.084647 6 6 0 2.745903 -1.079374 -0.568153 7 1 0 -0.929893 1.359822 1.442434 8 1 0 3.903094 0.647178 -1.223017 9 1 0 2.365681 2.320447 -0.152066 10 6 0 0.008394 1.681108 0.994242 11 6 0 -0.497028 -1.104223 1.274601 12 1 0 1.443507 -2.609983 0.166850 13 1 0 3.452199 -1.757260 -1.047372 14 1 0 -1.201748 -0.474636 1.789210 15 16 0 -2.176179 -0.216589 -0.644564 16 8 0 -3.460969 -0.284610 -0.031550 17 1 0 0.050635 2.758168 0.990173 18 1 0 -0.686698 -2.161811 1.351827 19 8 0 -1.314283 0.906516 -0.837596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699328 0.6285238 0.5689026 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 333.2652018528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.021006 -0.002511 -0.007024 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588331410711E-03 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005584090 0.007654927 -0.002259432 2 6 -0.007970357 -0.005307664 -0.000937910 3 6 0.010771885 -0.006303863 0.002782191 4 6 0.046914337 -0.012398232 -0.010057521 5 6 -0.008694184 0.001371109 0.001194732 6 6 0.007758223 -0.005633418 -0.002269194 7 1 -0.002064037 0.000216754 -0.001632937 8 1 -0.000074849 0.000174509 -0.000984277 9 1 -0.000266428 -0.000152411 0.000909677 10 6 -0.000524505 0.005915681 -0.010748677 11 6 -0.050999475 0.012651742 0.012638821 12 1 -0.000322481 0.000333155 0.000172718 13 1 0.000181787 -0.000202833 -0.000488231 14 1 -0.001271275 -0.001155497 -0.001839524 15 16 0.002052749 0.004012113 0.000125677 16 8 -0.006000613 -0.001201571 0.001845655 17 1 -0.004968384 0.000902008 0.005404327 18 1 0.001787134 0.001436688 0.000471789 19 8 0.008106382 -0.002313197 0.005672115 ------------------------------------------------------------------- Cartesian Forces: Max 0.050999475 RMS 0.010508750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052748688 RMS 0.006650391 Search for a saddle point. Step number 12 out of a maximum of 96 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 --- -0.28602 -0.00904 0.01024 0.01184 0.01283 Eigenvalues --- 0.01695 0.01790 0.02036 0.02327 0.02722 Eigenvalues --- 0.02934 0.02970 0.03056 0.03225 0.03442 Eigenvalues --- 0.04585 0.06137 0.08329 0.09207 0.09885 Eigenvalues --- 0.10005 0.10913 0.11002 0.11412 0.12195 Eigenvalues --- 0.12669 0.13760 0.15583 0.15949 0.16797 Eigenvalues --- 0.19987 0.24001 0.24692 0.25575 0.25623 Eigenvalues --- 0.26310 0.26396 0.27401 0.28120 0.28574 Eigenvalues --- 0.31382 0.39380 0.40208 0.45881 0.48046 Eigenvalues --- 0.52522 0.53319 0.58087 0.61396 0.69737 Eigenvalues --- 0.72310 Eigenvectors required to have negative eigenvalues: R15 R19 A9 A21 A8 1 -0.43409 0.36126 -0.29903 -0.25053 0.20740 R9 D22 A11 D21 A19 1 0.20474 0.18027 -0.17641 0.16433 -0.15823 RFO step: Lambda0=3.646457403D-03 Lambda=-9.89107508D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08102149 RMS(Int)= 0.04211874 Iteration 2 RMS(Cart)= 0.05913120 RMS(Int)= 0.01013303 Iteration 3 RMS(Cart)= 0.01864746 RMS(Int)= 0.00100972 Iteration 4 RMS(Cart)= 0.00085106 RMS(Int)= 0.00069688 Iteration 5 RMS(Cart)= 0.00000169 RMS(Int)= 0.00069688 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56448 -0.00887 0.00000 -0.01702 -0.01713 2.54735 R2 2.74242 0.00116 0.00000 0.00529 0.00517 2.74758 R3 2.05651 -0.00025 0.00000 -0.00018 -0.00018 2.05633 R4 2.76081 0.00193 0.00000 0.00489 0.00489 2.76570 R5 2.05913 -0.00018 0.00000 0.00011 0.00011 2.05924 R6 2.80969 0.00149 0.00000 -0.00454 -0.00442 2.80528 R7 2.54766 0.00186 0.00000 0.01642 0.01642 2.56408 R8 2.75645 0.00162 0.00000 0.01334 0.01345 2.76990 R9 2.64748 -0.05275 0.00000 -0.12867 -0.12867 2.51881 R10 2.56698 -0.00981 0.00000 -0.01836 -0.01837 2.54861 R11 2.05854 -0.00038 0.00000 -0.00060 -0.00060 2.05794 R12 2.05974 -0.00022 0.00000 0.00013 0.00013 2.05987 R13 2.05666 -0.00149 0.00000 -0.00546 -0.00546 2.05121 R14 2.03693 0.00049 0.00000 -0.00202 -0.00202 2.03490 R15 4.51368 0.00834 0.00000 0.10763 0.10763 4.62131 R16 2.03339 -0.00068 0.00000 0.02832 0.02832 2.06171 R17 2.03567 -0.00106 0.00000 0.00508 0.00508 2.04075 R18 2.69317 -0.00615 0.00000 0.00297 0.00297 2.69614 R19 2.70005 -0.00460 0.00000 0.02582 0.02582 2.72587 A1 2.10506 0.00063 0.00000 -0.00211 -0.00222 2.10285 A2 2.12708 -0.00072 0.00000 0.00017 0.00022 2.12730 A3 2.05079 0.00010 0.00000 0.00201 0.00206 2.05285 A4 2.11464 0.00271 0.00000 0.00105 0.00106 2.11570 A5 2.13222 -0.00202 0.00000 -0.00350 -0.00351 2.12871 A6 2.03633 -0.00069 0.00000 0.00246 0.00245 2.03877 A7 2.06435 -0.00436 0.00000 0.00648 0.00672 2.07107 A8 2.14924 -0.01027 0.00000 -0.03055 -0.03075 2.11849 A9 2.05952 0.01488 0.00000 0.02601 0.02588 2.08540 A10 2.04678 -0.00010 0.00000 -0.01411 -0.01453 2.03225 A11 2.11395 0.00705 0.00000 0.01385 0.01289 2.12683 A12 2.11687 -0.00674 0.00000 0.00749 0.00653 2.12340 A13 2.11862 0.00138 0.00000 0.00771 0.00795 2.12657 A14 2.04356 -0.00037 0.00000 -0.00115 -0.00127 2.04229 A15 2.12099 -0.00102 0.00000 -0.00658 -0.00670 2.11430 A16 2.11667 -0.00029 0.00000 0.00116 0.00116 2.11783 A17 2.04617 0.00050 0.00000 0.00105 0.00103 2.04721 A18 2.12031 -0.00020 0.00000 -0.00214 -0.00215 2.11815 A19 2.15111 0.00117 0.00000 -0.05476 -0.05483 2.09628 A20 2.22254 -0.00436 0.00000 0.00348 0.00414 2.22668 A21 1.53427 0.00389 0.00000 -0.13903 -0.14053 1.39374 A22 1.90744 0.00315 0.00000 0.05416 0.05258 1.96001 A23 1.31055 0.00184 0.00000 0.04062 0.03812 1.34868 A24 1.92075 -0.00467 0.00000 0.07076 0.06952 1.99027 A25 2.15740 -0.00095 0.00000 -0.03783 -0.04006 2.11734 A26 2.10444 0.00219 0.00000 0.04692 0.04470 2.14914 A27 2.00958 -0.00133 0.00000 -0.02746 -0.02977 1.97980 A28 2.26456 0.00438 0.00000 -0.03895 -0.03895 2.22562 A29 2.07755 0.00427 0.00000 -0.05340 -0.05340 2.02415 D1 -0.01524 -0.00097 0.00000 0.00353 0.00359 -0.01164 D2 3.12920 -0.00042 0.00000 -0.00284 -0.00273 3.12646 D3 3.10150 -0.00008 0.00000 0.00687 0.00686 3.10836 D4 -0.03725 0.00048 0.00000 0.00050 0.00053 -0.03672 D5 0.00041 -0.00025 0.00000 0.00300 0.00295 0.00336 D6 3.13256 0.00073 0.00000 0.01235 0.01227 -3.13836 D7 -3.11738 -0.00109 0.00000 -0.00018 -0.00016 -3.11754 D8 0.01476 -0.00011 0.00000 0.00917 0.00917 0.02393 D9 0.02528 0.00155 0.00000 -0.00871 -0.00870 0.01658 D10 -2.96107 -0.00169 0.00000 -0.02596 -0.02577 -2.98683 D11 -3.11900 0.00102 0.00000 -0.00268 -0.00270 -3.12170 D12 0.17784 -0.00222 0.00000 -0.01993 -0.01977 0.15807 D13 -0.02060 -0.00099 0.00000 0.00786 0.00768 -0.01292 D14 -3.05019 -0.00264 0.00000 -0.06470 -0.06474 -3.11493 D15 2.97383 -0.00009 0.00000 0.01919 0.01934 2.99317 D16 -0.05576 -0.00175 0.00000 -0.05338 -0.05308 -0.10884 D17 3.04962 0.00213 0.00000 0.00094 0.00182 3.05144 D18 -0.16920 0.00158 0.00000 0.05602 0.05543 -0.11378 D19 1.81709 -0.00256 0.00000 0.03480 0.03446 1.85155 D20 0.06287 0.00050 0.00000 -0.01465 -0.01373 0.04914 D21 3.12723 -0.00005 0.00000 0.04043 0.03988 -3.11607 D22 -1.16966 -0.00419 0.00000 0.01922 0.01891 -1.15075 D23 0.00686 -0.00005 0.00000 -0.00180 -0.00158 0.00527 D24 -3.13878 -0.00051 0.00000 -0.00624 -0.00607 3.13834 D25 3.03625 0.00254 0.00000 0.07133 0.07111 3.10736 D26 -0.10939 0.00209 0.00000 0.06689 0.06663 -0.04276 D27 -0.17260 -0.00086 0.00000 -0.02382 -0.02318 -0.19578 D28 3.14135 -0.00003 0.00000 0.11198 0.11208 -3.02976 D29 3.08550 -0.00305 0.00000 -0.09796 -0.09805 2.98746 D30 0.11628 -0.00222 0.00000 0.03785 0.03721 0.15348 D31 0.00357 0.00074 0.00000 -0.00374 -0.00383 -0.00027 D32 -3.12817 -0.00028 0.00000 -0.01350 -0.01355 3.14146 D33 -3.13380 0.00121 0.00000 0.00089 0.00082 -3.13298 D34 0.01764 0.00019 0.00000 -0.00888 -0.00890 0.00874 D35 1.55679 -0.00176 0.00000 0.33335 0.33483 1.89163 D36 -0.62967 -0.00121 0.00000 0.35197 0.35267 -0.27700 D37 -2.47043 -0.00599 0.00000 0.29355 0.29137 -2.17906 D38 1.38295 -0.00125 0.00000 -0.47424 -0.47424 0.90871 Item Value Threshold Converged? Maximum Force 0.052749 0.000450 NO RMS Force 0.006650 0.000300 NO Maximum Displacement 0.621743 0.001800 NO RMS Displacement 0.116150 0.001200 NO Predicted change in Energy=-6.258482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.192976 0.234298 0.352921 2 6 0 -2.269165 1.059713 -0.178455 3 6 0 -0.979027 0.552531 -0.647783 4 6 0 -0.707580 -0.903551 -0.548553 5 6 0 -1.768961 -1.726806 0.038131 6 6 0 -2.933094 -1.192237 0.459952 7 1 0 0.994620 0.998996 -1.282015 8 1 0 -4.143251 0.603867 0.733052 9 1 0 -2.443982 2.130207 -0.283018 10 6 0 0.019002 1.394270 -1.017183 11 6 0 0.456502 -1.429723 -0.928912 12 1 0 -1.580922 -2.796877 0.112573 13 1 0 -3.717229 -1.811939 0.895020 14 1 0 1.185714 -0.845622 -1.492279 15 16 0 2.015092 -0.280823 1.071076 16 8 0 3.241407 -0.086451 0.368266 17 1 0 -0.026323 2.466191 -1.109272 18 1 0 0.641405 -2.493226 -0.960492 19 8 0 0.886239 0.615079 1.132512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347997 0.000000 3 C 2.450357 1.463543 0.000000 4 C 2.878289 2.535729 1.484488 0.000000 5 C 2.443940 2.839331 2.507957 1.465768 0.000000 6 C 1.453959 2.433031 2.844234 2.460352 1.348667 7 H 4.560015 3.445841 2.120581 2.656150 4.100019 8 H 1.088165 2.133269 3.452775 3.964676 3.398854 9 H 2.135388 1.089703 2.183623 3.505608 3.928783 10 C 3.679609 2.459899 1.356850 2.455100 3.748548 11 C 4.210790 3.766926 2.463555 1.332898 2.444609 12 H 3.441585 3.928315 3.486968 2.187349 1.089015 13 H 2.180779 3.390519 3.933028 3.459343 2.130083 14 H 4.872773 4.158440 2.711846 2.116255 3.442200 15 S 5.282525 4.659745 3.551577 3.228612 4.180538 16 O 6.442391 5.654998 4.387792 4.135543 5.282380 17 H 4.140899 2.806233 2.186941 3.483343 4.683432 18 H 4.885378 4.659010 3.464133 2.125211 2.719285 19 O 4.170462 3.445709 2.579259 2.769924 3.705695 6 7 8 9 10 6 C 0.000000 7 H 4.823161 0.000000 8 H 2.182900 5.533022 0.000000 9 H 3.439457 3.755212 2.499925 0.000000 10 C 4.193664 1.085452 4.583929 2.673368 0.000000 11 C 3.670790 2.512554 5.296729 4.637142 2.859044 12 H 2.126949 4.794470 4.302974 5.017721 4.626209 13 H 1.090038 5.902741 2.458424 4.306907 5.281639 14 H 4.571206 1.866372 5.954072 4.846913 2.569834 15 S 5.068401 2.866415 6.230740 5.246901 3.339331 16 O 6.273407 2.991601 7.425819 6.136888 3.807348 17 H 4.929084 1.795780 4.879703 2.576947 1.076824 18 H 4.060453 3.524734 5.945840 5.599528 3.937413 19 O 4.278555 2.447259 5.045341 3.922972 2.445491 11 12 13 14 15 11 C 0.000000 12 H 2.665501 0.000000 13 H 4.570869 2.479140 0.000000 14 H 1.091012 3.746627 5.538213 0.000000 15 S 2.783726 4.492279 5.935891 2.752754 0.000000 16 O 3.353021 5.537747 7.188699 2.874690 1.426735 17 H 3.929859 5.622238 5.995195 3.547370 4.058002 18 H 1.079919 2.486445 4.785892 1.814846 3.302880 19 O 2.935193 4.332274 5.209485 3.018751 1.442471 16 17 18 19 16 O 0.000000 17 H 4.401950 0.000000 18 H 3.783936 5.006377 0.000000 19 O 2.573526 3.047127 3.755285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997615 0.432597 -0.610167 2 6 0 2.108389 1.293559 -0.076203 3 6 0 0.894865 0.815972 0.588047 4 6 0 0.665120 -0.647419 0.685047 5 6 0 1.684984 -1.509624 0.080934 6 6 0 2.777490 -1.002106 -0.525499 7 1 0 -1.013142 1.289373 1.383196 8 1 0 3.887881 0.776390 -1.132982 9 1 0 2.256118 2.372556 -0.113555 10 6 0 -0.086149 1.672661 0.968492 11 6 0 -0.432102 -1.151420 1.249586 12 1 0 1.527354 -2.584989 0.149447 13 1 0 3.531177 -1.650693 -0.972122 14 1 0 -1.116136 -0.522045 1.820805 15 16 0 -2.236445 -0.277724 -0.681768 16 8 0 -3.385769 -0.030124 0.126515 17 1 0 -0.068471 2.748757 0.933064 18 1 0 -0.575404 -2.207863 1.421687 19 8 0 -1.152672 0.629720 -0.969349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110296 0.6354302 0.5804919 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 335.0866254281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.007696 0.002097 -0.006285 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) = 0.160973113856E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994203 0.002022251 0.001647859 2 6 -0.002766302 -0.000540904 -0.004494807 3 6 0.012447762 0.013459985 0.001036642 4 6 -0.018247209 0.006607287 0.005953079 5 6 -0.003315496 -0.002614470 0.001443817 6 6 -0.000636940 -0.002525152 0.000658161 7 1 0.001163813 0.003852272 -0.003215735 8 1 -0.000396051 -0.000320931 -0.000545662 9 1 0.000380550 0.000232055 0.000759550 10 6 -0.008432811 -0.006993924 -0.004978700 11 6 0.012213354 -0.010876277 -0.021112879 12 1 0.000668669 -0.000123036 -0.000023552 13 1 -0.000318456 0.000242487 0.000001057 14 1 0.002204827 -0.004161180 0.003780598 15 16 -0.010350146 0.013855789 -0.002350513 16 8 -0.004512629 -0.003018402 0.003915004 17 1 -0.004281170 -0.000950355 0.003132825 18 1 0.003469322 0.001083302 0.004421023 19 8 0.021703116 -0.009230798 0.009972234 ------------------------------------------------------------------- Cartesian Forces: Max 0.021703116 RMS 0.007011547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024814891 RMS 0.005365141 Search for a saddle point. Step number 13 out of a maximum of 96 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 --- -0.27277 -0.00150 0.01037 0.01187 0.01289 Eigenvalues --- 0.01699 0.01806 0.02053 0.02281 0.02730 Eigenvalues --- 0.02883 0.02966 0.03056 0.03208 0.03416 Eigenvalues --- 0.04522 0.06089 0.08196 0.09149 0.09890 Eigenvalues --- 0.09909 0.10914 0.11004 0.11414 0.12191 Eigenvalues --- 0.12700 0.13966 0.15631 0.15981 0.16933 Eigenvalues --- 0.20238 0.23987 0.24699 0.25575 0.25737 Eigenvalues --- 0.26313 0.26397 0.27406 0.28120 0.28581 Eigenvalues --- 0.31441 0.39339 0.40220 0.45910 0.48525 Eigenvalues --- 0.52539 0.53406 0.58381 0.61940 0.69688 Eigenvalues --- 0.72757 Eigenvectors required to have negative eigenvalues: R15 R19 A9 A21 R9 1 0.45999 -0.35714 0.30279 0.23137 -0.22809 A8 A11 D22 D21 D30 1 -0.21330 0.17895 -0.17217 -0.16595 -0.15227 RFO step: Lambda0=3.644859185D-03 Lambda=-7.89109142D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08663104 RMS(Int)= 0.03814404 Iteration 2 RMS(Cart)= 0.07235189 RMS(Int)= 0.00417307 Iteration 3 RMS(Cart)= 0.00599677 RMS(Int)= 0.00048705 Iteration 4 RMS(Cart)= 0.00003396 RMS(Int)= 0.00048685 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54735 0.00143 0.00000 0.00777 0.00775 2.55509 R2 2.74758 0.00111 0.00000 -0.00327 -0.00329 2.74429 R3 2.05633 0.00005 0.00000 -0.00020 -0.00020 2.05613 R4 2.76570 0.00298 0.00000 -0.00326 -0.00327 2.76243 R5 2.05924 0.00009 0.00000 0.00041 0.00041 2.05965 R6 2.80528 0.00997 0.00000 -0.01021 -0.01019 2.79508 R7 2.56408 -0.00677 0.00000 -0.00070 -0.00070 2.56337 R8 2.76990 0.00522 0.00000 -0.00524 -0.00522 2.76468 R9 2.51881 0.02481 0.00000 0.05673 0.05673 2.57554 R10 2.54861 0.00018 0.00000 0.00754 0.00755 2.55616 R11 2.05794 0.00023 0.00000 0.00046 0.00046 2.05840 R12 2.05987 0.00009 0.00000 -0.00001 -0.00001 2.05987 R13 2.05121 0.00043 0.00000 -0.00089 -0.00089 2.05032 R14 2.03490 -0.00103 0.00000 0.00392 0.00392 2.03882 R15 4.62131 0.01206 0.00000 -0.20940 -0.20940 4.41190 R16 2.06171 -0.00271 0.00000 -0.00860 -0.00860 2.05311 R17 2.04075 -0.00060 0.00000 -0.00088 -0.00088 2.03988 R18 2.69614 -0.00622 0.00000 -0.00131 -0.00131 2.69483 R19 2.72587 -0.01843 0.00000 -0.00230 -0.00230 2.72357 A1 2.10285 0.00055 0.00000 -0.00047 -0.00050 2.10235 A2 2.12730 -0.00001 0.00000 0.00036 0.00037 2.12767 A3 2.05285 -0.00053 0.00000 0.00020 0.00021 2.05305 A4 2.11570 0.00327 0.00000 0.00137 0.00136 2.11706 A5 2.12871 -0.00157 0.00000 -0.00153 -0.00153 2.12718 A6 2.03877 -0.00170 0.00000 0.00016 0.00017 2.03894 A7 2.07107 -0.00429 0.00000 -0.00345 -0.00344 2.06763 A8 2.11849 -0.00836 0.00000 0.00401 0.00398 2.12247 A9 2.08540 0.01301 0.00000 0.00089 0.00085 2.08625 A10 2.03225 -0.00063 0.00000 0.00838 0.00832 2.04058 A11 2.12683 0.00729 0.00000 -0.00532 -0.00546 2.12137 A12 2.12340 -0.00664 0.00000 -0.00403 -0.00417 2.11923 A13 2.12657 0.00170 0.00000 -0.00315 -0.00312 2.12345 A14 2.04229 -0.00146 0.00000 -0.00087 -0.00090 2.04139 A15 2.11430 -0.00024 0.00000 0.00397 0.00395 2.11825 A16 2.11783 -0.00064 0.00000 -0.00254 -0.00254 2.11528 A17 2.04721 -0.00007 0.00000 0.00067 0.00067 2.04788 A18 2.11815 0.00071 0.00000 0.00187 0.00187 2.12002 A19 2.09628 0.00699 0.00000 0.03689 0.03529 2.13158 A20 2.22668 -0.00720 0.00000 -0.04065 -0.03936 2.18732 A21 1.39374 0.01440 0.00000 0.10897 0.10910 1.50284 A22 1.96001 0.00013 0.00000 0.00340 0.00353 1.96354 A23 1.34868 0.00059 0.00000 0.02156 0.02066 1.36933 A24 1.99027 -0.01009 0.00000 -0.11325 -0.11320 1.87707 A25 2.11734 0.00567 0.00000 0.01757 0.01755 2.13489 A26 2.14914 0.00034 0.00000 -0.00795 -0.00796 2.14118 A27 1.97980 -0.00388 0.00000 -0.00702 -0.00704 1.97276 A28 2.22562 0.00667 0.00000 0.01891 0.01891 2.24453 A29 2.02415 0.00637 0.00000 0.05748 0.05748 2.08162 D1 -0.01164 -0.00106 0.00000 0.00858 0.00860 -0.00305 D2 3.12646 -0.00011 0.00000 0.01052 0.01053 3.13700 D3 3.10836 -0.00047 0.00000 0.01346 0.01347 3.12183 D4 -0.03672 0.00048 0.00000 0.01540 0.01541 -0.02131 D5 0.00336 -0.00043 0.00000 -0.00006 -0.00006 0.00330 D6 -3.13836 0.00031 0.00000 0.00010 0.00010 -3.13826 D7 -3.11754 -0.00100 0.00000 -0.00474 -0.00473 -3.12227 D8 0.02393 -0.00026 0.00000 -0.00458 -0.00457 0.01935 D9 0.01658 0.00233 0.00000 -0.01200 -0.01199 0.00458 D10 -2.98683 -0.00175 0.00000 -0.02412 -0.02411 -3.01095 D11 -3.12170 0.00143 0.00000 -0.01384 -0.01383 -3.13553 D12 0.15807 -0.00265 0.00000 -0.02596 -0.02595 0.13212 D13 -0.01292 -0.00214 0.00000 0.00691 0.00689 -0.00603 D14 -3.11493 -0.00258 0.00000 0.03446 0.03450 -3.08043 D15 2.99317 0.00017 0.00000 0.01906 0.01902 3.01219 D16 -0.10884 -0.00028 0.00000 0.04661 0.04663 -0.06221 D17 3.05144 0.00365 0.00000 0.11036 0.11093 -3.12082 D18 -0.11378 -0.00136 0.00000 0.08993 0.08990 -0.02387 D19 1.85155 -0.00413 0.00000 0.02388 0.02338 1.87493 D20 0.04914 0.00089 0.00000 0.09847 0.09901 0.14815 D21 -3.11607 -0.00411 0.00000 0.07804 0.07798 -3.03809 D22 -1.15075 -0.00688 0.00000 0.01199 0.01146 -1.13928 D23 0.00527 0.00084 0.00000 0.00119 0.00122 0.00649 D24 3.13834 0.00040 0.00000 -0.00531 -0.00527 3.13306 D25 3.10736 0.00162 0.00000 -0.02633 -0.02638 3.08098 D26 -0.04276 0.00118 0.00000 -0.03283 -0.03287 -0.07563 D27 -0.19578 0.00331 0.00000 -0.04230 -0.04222 -0.23801 D28 -3.02976 -0.00470 0.00000 -0.05177 -0.05170 -3.08146 D29 2.98746 0.00269 0.00000 -0.01359 -0.01366 2.97380 D30 0.15348 -0.00532 0.00000 -0.02306 -0.02314 0.13035 D31 -0.00027 0.00048 0.00000 -0.00485 -0.00486 -0.00513 D32 3.14146 -0.00029 0.00000 -0.00502 -0.00503 3.13643 D33 -3.13298 0.00094 0.00000 0.00194 0.00194 -3.13104 D34 0.00874 0.00017 0.00000 0.00177 0.00177 0.01052 D35 1.89163 -0.00058 0.00000 -0.37326 -0.37023 1.52140 D36 -0.27700 -0.00229 0.00000 -0.36243 -0.36435 -0.64135 D37 -2.17906 -0.00353 0.00000 -0.38434 -0.38545 -2.56450 D38 0.90871 0.00013 0.00000 0.40626 0.40626 1.31496 Item Value Threshold Converged? Maximum Force 0.024815 0.000450 NO RMS Force 0.005365 0.000300 NO Maximum Displacement 0.716428 0.001800 NO RMS Displacement 0.119118 0.001200 NO Predicted change in Energy=-4.603237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.214623 0.214418 0.350241 2 6 0 -2.294025 1.057287 -0.169603 3 6 0 -0.997066 0.570856 -0.636701 4 6 0 -0.708558 -0.876255 -0.534957 5 6 0 -1.754966 -1.721335 0.040593 6 6 0 -2.935636 -1.206948 0.454254 7 1 0 0.945038 1.071429 -1.385280 8 1 0 -4.175791 0.568203 0.717473 9 1 0 -2.480545 2.127106 -0.262453 10 6 0 -0.013839 1.423399 -1.019414 11 6 0 0.505072 -1.387763 -0.885678 12 1 0 -1.546523 -2.788312 0.108341 13 1 0 -3.714924 -1.840277 0.878258 14 1 0 1.235353 -0.815317 -1.450825 15 16 0 1.915212 -0.326603 0.989151 16 8 0 3.232526 -0.465569 0.460979 17 1 0 -0.093169 2.499220 -1.037749 18 1 0 0.718098 -2.445878 -0.870315 19 8 0 1.055835 0.830238 0.969225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352097 0.000000 3 C 2.453296 1.461814 0.000000 4 C 2.872891 2.527009 1.479094 0.000000 5 C 2.444099 2.838223 2.507446 1.463007 0.000000 6 C 1.452216 2.434671 2.847600 2.459222 1.352661 7 H 4.587949 3.459711 2.140726 2.692750 4.137955 8 H 1.088057 2.137089 3.455154 3.959387 3.400080 9 H 2.138373 1.089919 2.182358 3.497767 3.927951 10 C 3.685459 2.460786 1.356478 2.450661 3.747598 11 C 4.234455 3.784968 2.480846 1.362917 2.465162 12 H 3.443466 3.927423 3.484395 2.184487 1.089256 13 H 2.179649 3.393058 3.936422 3.459010 2.134775 14 H 4.909835 4.195794 2.750994 2.149725 3.462254 15 S 5.197702 4.579906 3.454010 3.083697 4.039213 16 O 6.483855 5.767105 4.490938 4.085670 5.160305 17 H 4.109782 2.770670 2.167130 3.467756 4.662346 18 H 4.902369 4.672906 3.478081 2.147447 2.733269 19 O 4.358805 3.545425 2.619289 2.878847 3.908130 6 7 8 9 10 6 C 0.000000 7 H 4.861535 0.000000 8 H 2.181383 5.558569 0.000000 9 H 3.440449 3.756303 2.502857 0.000000 10 C 4.198490 1.084981 4.590205 2.674478 0.000000 11 C 3.696835 2.547704 5.320374 4.653668 2.861779 12 H 2.133074 4.830775 4.307005 5.017093 4.621630 13 H 1.090034 5.942800 2.457443 4.308716 5.286848 14 H 4.602157 1.910077 5.991337 4.886510 2.599701 15 S 4.959017 2.921242 6.162370 5.187473 3.289085 16 O 6.212561 3.317173 7.484493 6.315418 4.037159 17 H 4.903200 1.799232 4.845351 2.537541 1.078898 18 H 4.079118 3.562042 5.962877 5.613644 3.940719 19 O 4.510783 2.369418 5.244230 3.962938 2.334679 11 12 13 14 15 11 C 0.000000 12 H 2.675567 0.000000 13 H 4.596151 2.488675 0.000000 14 H 1.086460 3.750006 5.566005 0.000000 15 S 2.574788 4.338138 5.831117 2.579638 0.000000 16 O 3.178511 5.325298 7.094435 2.786758 1.426042 17 H 3.935689 5.602120 5.968200 3.594685 4.015867 18 H 1.079456 2.490690 4.803743 1.806453 3.063008 19 O 2.943387 4.539526 5.468095 2.932016 1.441252 16 17 18 19 16 O 0.000000 17 H 4.700681 0.000000 18 H 3.466456 5.013998 0.000000 19 O 2.583683 2.851956 3.772388 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029817 0.324661 -0.596916 2 6 0 2.166350 1.233384 -0.090149 3 6 0 0.924356 0.820208 0.560724 4 6 0 0.628329 -0.625451 0.661515 5 6 0 1.611260 -1.544371 0.087214 6 6 0 2.743006 -1.095810 -0.502392 7 1 0 -0.931580 1.427576 1.437829 8 1 0 3.948105 0.621712 -1.099286 9 1 0 2.360370 2.304516 -0.144528 10 6 0 -0.015431 1.723012 0.937256 11 6 0 -0.542637 -1.078231 1.191960 12 1 0 1.397993 -2.609465 0.168274 13 1 0 3.475496 -1.783554 -0.925051 14 1 0 -1.211900 -0.434787 1.756285 15 16 0 -2.137936 -0.230619 -0.642736 16 8 0 -3.394267 -0.291338 0.029232 17 1 0 0.064342 2.792488 0.819450 18 1 0 -0.755119 -2.128276 1.324174 19 8 0 -1.282112 0.910747 -0.847813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0215040 0.6481933 0.5788436 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 335.2216566516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.001954 0.002084 0.007666 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.230615305378E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001410097 0.003483723 0.000024226 2 6 -0.003920302 -0.002093938 -0.000822286 3 6 0.009426371 0.004801058 0.000344248 4 6 0.008726780 -0.003620877 -0.002683099 5 6 -0.003801547 -0.000901454 0.000733146 6 6 0.002224959 -0.002874457 -0.000509230 7 1 0.000147231 0.002394085 -0.000917604 8 1 -0.000209749 -0.000067319 -0.000551225 9 1 -0.000007188 0.000055442 0.000482881 10 6 -0.006667320 -0.002000212 -0.004332163 11 6 -0.011902378 0.000589788 -0.005655433 12 1 0.000203073 0.000080956 0.000191181 13 1 -0.000054969 0.000010573 -0.000025351 14 1 -0.000097157 -0.002476647 0.000423370 15 16 -0.004623134 0.008758790 0.000418222 16 8 -0.003530408 -0.000856030 0.001805354 17 1 -0.002359421 -0.000283914 0.001799789 18 1 0.001487467 0.001141681 0.003161713 19 8 0.013547595 -0.006141246 0.006112264 ------------------------------------------------------------------- Cartesian Forces: Max 0.013547595 RMS 0.004023760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011174241 RMS 0.003295192 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22540 -0.00166 0.01019 0.01111 0.01217 Eigenvalues --- 0.01370 0.01719 0.01897 0.02127 0.02728 Eigenvalues --- 0.02946 0.03038 0.03064 0.03211 0.03357 Eigenvalues --- 0.04593 0.05849 0.08126 0.09107 0.09890 Eigenvalues --- 0.10086 0.10913 0.11001 0.11415 0.12079 Eigenvalues --- 0.12613 0.13975 0.15634 0.15993 0.16947 Eigenvalues --- 0.20189 0.24010 0.24702 0.25576 0.25763 Eigenvalues --- 0.26312 0.26396 0.27407 0.28120 0.28581 Eigenvalues --- 0.31466 0.39394 0.40276 0.45888 0.48824 Eigenvalues --- 0.52548 0.53467 0.58544 0.62235 0.69996 Eigenvalues --- 0.73011 Eigenvectors required to have negative eigenvalues: R15 R19 A9 A21 A8 1 -0.40840 0.36827 -0.32504 -0.24655 0.23440 R9 A11 A24 D30 A20 1 0.23286 -0.18611 0.18255 0.17143 0.17059 RFO step: Lambda0=3.409976472D-03 Lambda=-5.35982698D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.08053581 RMS(Int)= 0.03550006 Iteration 2 RMS(Cart)= 0.07086739 RMS(Int)= 0.00387489 Iteration 3 RMS(Cart)= 0.00559304 RMS(Int)= 0.00042513 Iteration 4 RMS(Cart)= 0.00002658 RMS(Int)= 0.00042505 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55509 -0.00235 0.00000 0.00699 0.00691 2.56201 R2 2.74429 0.00102 0.00000 -0.00786 -0.00796 2.73634 R3 2.05613 -0.00002 0.00000 0.00022 0.00022 2.05635 R4 2.76243 0.00241 0.00000 -0.00835 -0.00834 2.75409 R5 2.05965 0.00001 0.00000 0.00015 0.00015 2.05980 R6 2.79508 0.00594 0.00000 -0.00726 -0.00717 2.78791 R7 2.56337 -0.00273 0.00000 0.00735 0.00735 2.57072 R8 2.76468 0.00254 0.00000 -0.00789 -0.00781 2.75687 R9 2.57554 -0.00855 0.00000 -0.00028 -0.00028 2.57526 R10 2.55616 -0.00291 0.00000 0.00735 0.00733 2.56349 R11 2.05840 -0.00003 0.00000 -0.00053 -0.00053 2.05786 R12 2.05987 0.00002 0.00000 0.00063 0.00063 2.06049 R13 2.05032 -0.00034 0.00000 0.00381 0.00381 2.05412 R14 2.03882 -0.00014 0.00000 -0.00214 -0.00214 2.03668 R15 4.41190 0.00912 0.00000 -0.25656 -0.25656 4.15535 R16 2.05311 -0.00159 0.00000 0.00333 0.00333 2.05644 R17 2.03988 -0.00078 0.00000 0.00796 0.00796 2.04783 R18 2.69483 -0.00385 0.00000 0.00575 0.00575 2.70058 R19 2.72357 -0.01117 0.00000 0.02805 0.02805 2.75162 A1 2.10235 0.00049 0.00000 -0.00037 -0.00048 2.10187 A2 2.12767 -0.00027 0.00000 -0.00321 -0.00316 2.12451 A3 2.05305 -0.00021 0.00000 0.00351 0.00356 2.05661 A4 2.11706 0.00224 0.00000 -0.00013 -0.00014 2.11692 A5 2.12718 -0.00132 0.00000 -0.00405 -0.00406 2.12312 A6 2.03894 -0.00092 0.00000 0.00417 0.00415 2.04309 A7 2.06763 -0.00337 0.00000 -0.00089 -0.00107 2.06655 A8 2.12247 -0.00648 0.00000 0.00864 0.00814 2.13061 A9 2.08625 0.01003 0.00000 -0.01319 -0.01358 2.07267 A10 2.04058 -0.00040 0.00000 0.00598 0.00576 2.04634 A11 2.12137 0.00599 0.00000 -0.00979 -0.01033 2.11104 A12 2.11923 -0.00552 0.00000 0.00053 -0.00003 2.11920 A13 2.12345 0.00120 0.00000 -0.00396 -0.00384 2.11961 A14 2.04139 -0.00071 0.00000 0.00669 0.00663 2.04802 A15 2.11825 -0.00049 0.00000 -0.00272 -0.00278 2.11546 A16 2.11528 -0.00016 0.00000 -0.00052 -0.00057 2.11471 A17 2.04788 0.00004 0.00000 0.00372 0.00373 2.05161 A18 2.12002 0.00012 0.00000 -0.00320 -0.00319 2.11683 A19 2.13158 0.00246 0.00000 -0.03467 -0.03534 2.09624 A20 2.18732 -0.00275 0.00000 0.02009 0.02076 2.20808 A21 1.50284 0.00795 0.00000 0.07052 0.07142 1.57427 A22 1.96354 0.00019 0.00000 0.01373 0.01352 1.97706 A23 1.36933 0.00108 0.00000 0.00199 0.00403 1.37336 A24 1.87707 -0.00695 0.00000 -0.07133 -0.07192 1.80514 A25 2.13489 0.00243 0.00000 0.01065 0.01017 2.14506 A26 2.14118 -0.00020 0.00000 -0.00709 -0.00757 2.13361 A27 1.97276 -0.00148 0.00000 -0.01825 -0.01876 1.95400 A28 2.24453 0.00347 0.00000 -0.00465 -0.00465 2.23988 A29 2.08162 0.00587 0.00000 0.06350 0.06350 2.14512 D1 -0.00305 -0.00070 0.00000 0.02120 0.02130 0.01825 D2 3.13700 0.00008 0.00000 0.01046 0.01062 -3.13557 D3 3.12183 -0.00034 0.00000 0.01645 0.01647 3.13830 D4 -0.02131 0.00044 0.00000 0.00571 0.00579 -0.01553 D5 0.00330 -0.00048 0.00000 0.00026 0.00024 0.00355 D6 -3.13826 0.00020 0.00000 -0.00735 -0.00743 3.13750 D7 -3.12227 -0.00083 0.00000 0.00488 0.00495 -3.11732 D8 0.01935 -0.00015 0.00000 -0.00274 -0.00272 0.01663 D9 0.00458 0.00184 0.00000 -0.03508 -0.03509 -0.03050 D10 -3.01095 -0.00062 0.00000 0.01573 0.01600 -2.99494 D11 -3.13553 0.00109 0.00000 -0.02485 -0.02487 3.12278 D12 0.13212 -0.00136 0.00000 0.02596 0.02622 0.15834 D13 -0.00603 -0.00179 0.00000 0.02737 0.02734 0.02132 D14 -3.08043 -0.00261 0.00000 0.08193 0.08178 -2.99865 D15 3.01219 -0.00059 0.00000 -0.02076 -0.02044 2.99174 D16 -0.06221 -0.00141 0.00000 0.03380 0.03399 -0.02822 D17 -3.12082 0.00123 0.00000 0.03100 0.03017 -3.09065 D18 -0.02387 -0.00152 0.00000 0.00597 0.00571 -0.01817 D19 1.87493 -0.00481 0.00000 -0.02773 -0.02652 1.84841 D20 0.14815 -0.00029 0.00000 0.08145 0.08054 0.22869 D21 -3.03809 -0.00304 0.00000 0.05642 0.05608 -2.98201 D22 -1.13928 -0.00633 0.00000 0.02272 0.02385 -1.11543 D23 0.00649 0.00072 0.00000 -0.00739 -0.00727 -0.00078 D24 3.13306 0.00023 0.00000 -0.00638 -0.00630 3.12676 D25 3.08098 0.00201 0.00000 -0.06230 -0.06240 3.01858 D26 -0.07563 0.00152 0.00000 -0.06130 -0.06143 -0.13706 D27 -0.23801 0.00025 0.00000 -0.15219 -0.15196 -0.38997 D28 -3.08146 -0.00267 0.00000 -0.08688 -0.08679 3.11493 D29 2.97380 -0.00083 0.00000 -0.09535 -0.09544 2.87836 D30 0.13035 -0.00375 0.00000 -0.03005 -0.03027 0.10008 D31 -0.00513 0.00044 0.00000 -0.00692 -0.00701 -0.01214 D32 3.13643 -0.00027 0.00000 0.00100 0.00095 3.13738 D33 -3.13104 0.00095 0.00000 -0.00805 -0.00809 -3.13914 D34 0.01052 0.00025 0.00000 -0.00013 -0.00014 0.01038 D35 1.52140 -0.00246 0.00000 -0.38195 -0.38075 1.14065 D36 -0.64135 -0.00247 0.00000 -0.32474 -0.32496 -0.96631 D37 -2.56450 -0.00366 0.00000 -0.34695 -0.34793 -2.91244 D38 1.31496 -0.00006 0.00000 0.38322 0.38322 1.69818 Item Value Threshold Converged? Maximum Force 0.011174 0.000450 NO RMS Force 0.003295 0.000300 NO Maximum Displacement 0.660873 0.001800 NO RMS Displacement 0.141566 0.001200 NO Predicted change in Energy=-2.549496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184562 0.193510 0.390580 2 6 0 -2.287897 1.057182 -0.146203 3 6 0 -1.010957 0.592347 -0.672864 4 6 0 -0.692701 -0.844870 -0.574771 5 6 0 -1.700720 -1.712789 0.024329 6 6 0 -2.881935 -1.220063 0.473942 7 1 0 0.889417 1.074008 -1.492722 8 1 0 -4.138685 0.533190 0.788561 9 1 0 -2.492772 2.125623 -0.213747 10 6 0 -0.032438 1.454363 -1.060203 11 6 0 0.546456 -1.311936 -0.896463 12 1 0 -1.473316 -2.776047 0.084606 13 1 0 -3.635110 -1.871718 0.917756 14 1 0 1.229894 -0.773398 -1.550000 15 16 0 1.680719 -0.354619 0.995766 16 8 0 3.011430 -0.815288 0.752305 17 1 0 -0.082222 2.530832 -1.042556 18 1 0 0.810227 -2.359372 -0.809074 19 8 0 1.122643 0.966945 0.746295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355755 0.000000 3 C 2.452456 1.457401 0.000000 4 C 2.866969 2.519151 1.475298 0.000000 5 C 2.443339 2.836652 2.505096 1.458871 0.000000 6 C 1.448006 2.433784 2.846147 2.456281 1.356540 7 H 4.573775 3.450902 2.124991 2.651005 4.095912 8 H 1.088173 2.138637 3.452817 3.953800 3.401786 9 H 2.139355 1.090001 2.181169 3.492051 3.926504 10 C 3.691938 2.465815 1.360368 2.440915 3.740351 11 C 4.224139 3.769505 2.470188 1.362771 2.461369 12 H 3.440967 3.925616 3.483334 2.184852 1.088973 13 H 2.178549 3.394914 3.935463 3.455405 2.136664 14 H 4.918149 4.206723 2.766955 2.156977 3.456800 15 S 4.933321 4.364308 3.305479 2.887915 3.771265 16 O 6.287992 5.691777 4.493567 3.934792 4.851784 17 H 4.140225 2.800018 2.181042 3.462207 4.665416 18 H 4.890268 4.659464 3.471010 2.146486 2.723506 19 O 4.390530 3.526539 2.589708 2.885024 3.958988 6 7 8 9 10 6 C 0.000000 7 H 4.832559 0.000000 8 H 2.179977 5.547842 0.000000 9 H 3.437728 3.765750 2.499899 0.000000 10 C 4.198308 1.086996 4.596494 2.687065 0.000000 11 C 3.693280 2.483119 5.309835 4.638946 2.830961 12 H 2.134685 4.784704 4.307063 5.015443 4.613359 13 H 1.090366 5.912618 2.460459 4.308592 5.287190 14 H 4.604670 1.879392 5.999807 4.903889 2.606971 15 S 4.673232 2.976526 5.890382 5.003253 3.230221 16 O 5.913804 3.621122 7.276252 6.314938 4.207330 17 H 4.920099 1.808057 4.878366 2.581060 1.077765 18 H 4.071390 3.501677 5.950721 5.601731 3.913786 19 O 4.570976 2.253676 5.279347 3.916049 2.198914 11 12 13 14 15 11 C 0.000000 12 H 2.680596 0.000000 13 H 4.592411 2.487027 0.000000 14 H 1.088220 3.740305 5.564565 0.000000 15 S 2.404899 4.079395 5.528626 2.619073 0.000000 16 O 3.006858 4.939974 6.732006 2.911397 1.429084 17 H 3.896595 5.600768 5.987344 3.591251 3.948233 18 H 1.083666 2.487338 4.793826 1.800113 2.834473 19 O 2.867742 4.602914 5.542888 2.883273 1.456096 16 17 18 19 16 O 0.000000 17 H 4.897829 0.000000 18 H 3.109243 4.976452 0.000000 19 O 2.596903 2.664100 3.685262 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957409 0.165806 -0.663749 2 6 0 2.158068 1.158162 -0.200764 3 6 0 0.935323 0.863809 0.535627 4 6 0 0.559706 -0.548693 0.736259 5 6 0 1.462281 -1.562296 0.201215 6 6 0 2.599799 -1.221688 -0.454712 7 1 0 -0.840755 1.585193 1.452546 8 1 0 3.870266 0.377442 -1.216943 9 1 0 2.405195 2.208983 -0.351775 10 6 0 0.037461 1.832401 0.861627 11 6 0 -0.649196 -0.883689 1.268687 12 1 0 1.193799 -2.605519 0.360796 13 1 0 3.274522 -1.981462 -0.850175 14 1 0 -1.234351 -0.201565 1.882301 15 16 0 -1.960866 -0.218040 -0.633936 16 8 0 -3.269452 -0.555713 -0.169328 17 1 0 0.121081 2.884337 0.642505 18 1 0 -0.956372 -1.914221 1.402776 19 8 0 -1.333628 1.094785 -0.691196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9431307 0.6983592 0.6106790 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 337.5842349874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 0.026525 0.004235 0.008577 Ang= 3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194420227461E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002206579 0.004703089 -0.000165002 2 6 -0.005321432 -0.002933381 -0.001388073 3 6 0.004135964 0.000718425 0.002783970 4 6 -0.000921270 0.003364858 -0.000069327 5 6 -0.005934109 0.000174543 0.001579031 6 6 0.003765117 -0.003496250 -0.000996388 7 1 0.002010226 0.004476914 -0.002641291 8 1 -0.000096389 -0.000116593 -0.000469661 9 1 0.000105198 0.000108981 0.000276654 10 6 -0.001436517 -0.002673898 -0.003789569 11 6 -0.001677624 -0.007478223 -0.004400284 12 1 0.000301619 0.000054109 -0.000117947 13 1 -0.000170901 0.000018818 -0.000244800 14 1 0.000280032 -0.000653133 0.002358048 15 16 -0.001648155 0.011187153 -0.002984656 16 8 -0.002781934 0.000490840 0.000758661 17 1 -0.003045946 -0.000283491 0.002152807 18 1 0.000374030 0.000957507 0.000564978 19 8 0.009855514 -0.008620268 0.006792848 ------------------------------------------------------------------- Cartesian Forces: Max 0.011187153 RMS 0.003469587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016980846 RMS 0.004089753 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08822 0.00041 0.00594 0.01181 0.01233 Eigenvalues --- 0.01540 0.01732 0.02023 0.02542 0.02744 Eigenvalues --- 0.02952 0.03045 0.03137 0.03212 0.04590 Eigenvalues --- 0.04778 0.06311 0.08300 0.09093 0.09870 Eigenvalues --- 0.10374 0.10917 0.11021 0.11426 0.12321 Eigenvalues --- 0.12972 0.15287 0.15600 0.16083 0.16902 Eigenvalues --- 0.20874 0.24021 0.24700 0.25570 0.25734 Eigenvalues --- 0.26296 0.26384 0.27358 0.28117 0.28508 Eigenvalues --- 0.30740 0.39351 0.40473 0.45898 0.48746 Eigenvalues --- 0.52535 0.53618 0.58810 0.62802 0.70441 Eigenvalues --- 0.73359 Eigenvectors required to have negative eigenvalues: D18 D19 R19 D17 D21 1 -0.39083 -0.28325 -0.27166 -0.23826 -0.22974 D27 D28 A9 R15 A25 1 -0.21034 -0.20469 0.19836 0.18681 0.17681 RFO step: Lambda0=2.999523007D-03 Lambda=-8.54597148D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08997599 RMS(Int)= 0.00303486 Iteration 2 RMS(Cart)= 0.00492412 RMS(Int)= 0.00072695 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00072681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56201 -0.00417 0.00000 -0.00478 -0.00482 2.55718 R2 2.73634 0.00023 0.00000 0.00826 0.00797 2.74430 R3 2.05635 -0.00012 0.00000 -0.00043 -0.00043 2.05592 R4 2.75409 0.00282 0.00000 0.01009 0.01033 2.76442 R5 2.05980 0.00007 0.00000 -0.00025 -0.00025 2.05955 R6 2.78791 0.00570 0.00000 0.00066 0.00095 2.78886 R7 2.57072 0.00494 0.00000 -0.01101 -0.01101 2.55971 R8 2.75687 0.00303 0.00000 0.01093 0.01095 2.76782 R9 2.57526 0.00188 0.00000 -0.00134 -0.00134 2.57392 R10 2.56349 -0.00497 0.00000 -0.00514 -0.00540 2.55809 R11 2.05786 0.00000 0.00000 0.00115 0.00115 2.05901 R12 2.06049 0.00001 0.00000 -0.00112 -0.00112 2.05937 R13 2.05412 0.00119 0.00000 -0.01181 -0.01181 2.04231 R14 2.03668 -0.00011 0.00000 0.00467 0.00467 2.04135 R15 4.15535 0.00592 0.00000 0.18288 0.18288 4.33823 R16 2.05644 -0.00156 0.00000 -0.00797 -0.00797 2.04846 R17 2.04783 -0.00079 0.00000 -0.00492 -0.00492 2.04291 R18 2.70058 -0.00288 0.00000 -0.01351 -0.01351 2.68706 R19 2.75162 -0.01268 0.00000 -0.03070 -0.03070 2.72092 A1 2.10187 0.00019 0.00000 -0.00097 -0.00109 2.10078 A2 2.12451 -0.00008 0.00000 0.00490 0.00478 2.12929 A3 2.05661 -0.00009 0.00000 -0.00340 -0.00352 2.05309 A4 2.11692 0.00358 0.00000 0.00085 0.00129 2.11821 A5 2.12312 -0.00181 0.00000 0.00362 0.00327 2.12639 A6 2.04309 -0.00177 0.00000 -0.00423 -0.00456 2.03853 A7 2.06655 -0.00455 0.00000 0.00411 0.00278 2.06934 A8 2.13061 -0.01202 0.00000 -0.01692 -0.01966 2.11095 A9 2.07267 0.01698 0.00000 0.03161 0.02905 2.10172 A10 2.04634 -0.00097 0.00000 -0.00870 -0.00852 2.03781 A11 2.11104 0.00910 0.00000 0.02573 0.02491 2.13595 A12 2.11920 -0.00803 0.00000 -0.01078 -0.01160 2.10759 A13 2.11961 0.00224 0.00000 0.00716 0.00724 2.12685 A14 2.04802 -0.00145 0.00000 -0.01021 -0.01026 2.03777 A15 2.11546 -0.00079 0.00000 0.00299 0.00295 2.11841 A16 2.11471 -0.00045 0.00000 -0.00134 -0.00159 2.11312 A17 2.05161 0.00015 0.00000 -0.00365 -0.00356 2.04805 A18 2.11683 0.00031 0.00000 0.00508 0.00517 2.12200 A19 2.09624 0.00815 0.00000 0.04324 0.04297 2.13920 A20 2.20808 -0.00771 0.00000 -0.05857 -0.05889 2.14918 A21 1.57427 0.01391 0.00000 0.00918 0.00901 1.58327 A22 1.97706 -0.00070 0.00000 0.01798 0.01762 1.99468 A23 1.37336 -0.00194 0.00000 -0.01942 -0.01926 1.35409 A24 1.80514 -0.00726 0.00000 -0.01781 -0.01826 1.78688 A25 2.14506 0.00126 0.00000 0.00716 0.00495 2.15001 A26 2.13361 0.00010 0.00000 0.00247 0.00025 2.13385 A27 1.95400 -0.00066 0.00000 0.02743 0.02517 1.97917 A28 2.23988 0.00139 0.00000 0.04365 0.04365 2.28353 A29 2.14512 0.00045 0.00000 -0.00207 -0.00207 2.14305 D1 0.01825 -0.00124 0.00000 -0.02018 -0.01971 -0.00146 D2 -3.13557 -0.00105 0.00000 0.00442 0.00514 -3.13043 D3 3.13830 -0.00019 0.00000 0.00939 0.00950 -3.13538 D4 -0.01553 0.00000 0.00000 0.03399 0.03436 0.01883 D5 0.00355 0.00015 0.00000 -0.00662 -0.00674 -0.00320 D6 3.13750 0.00080 0.00000 0.00723 0.00691 -3.13878 D7 -3.11732 -0.00086 0.00000 -0.03516 -0.03481 3.13106 D8 0.01663 -0.00021 0.00000 -0.02131 -0.02116 -0.00453 D9 -0.03050 0.00156 0.00000 0.04688 0.04675 0.01624 D10 -2.99494 -0.00288 0.00000 -0.08000 -0.07845 -3.07339 D11 3.12278 0.00138 0.00000 0.02331 0.02304 -3.13736 D12 0.15834 -0.00306 0.00000 -0.10357 -0.10215 0.05619 D13 0.02132 -0.00074 0.00000 -0.04674 -0.04682 -0.02550 D14 -2.99865 -0.00103 0.00000 -0.10306 -0.10387 -3.10252 D15 2.99174 0.00063 0.00000 0.07093 0.07267 3.06442 D16 -0.02822 0.00034 0.00000 0.01461 0.01563 -0.01260 D17 -3.09065 0.00370 0.00000 0.08606 0.08611 -3.00454 D18 -0.01817 -0.00108 0.00000 0.13767 0.13759 0.11942 D19 1.84841 -0.00125 0.00000 0.10882 0.10920 1.95761 D20 0.22869 0.00136 0.00000 -0.03854 -0.03872 0.18997 D21 -2.98201 -0.00342 0.00000 0.01307 0.01276 -2.96925 D22 -1.11543 -0.00358 0.00000 -0.01578 -0.01563 -1.13106 D23 -0.00078 -0.00043 0.00000 0.02221 0.02262 0.02184 D24 3.12676 -0.00039 0.00000 0.01775 0.01798 -3.13844 D25 3.01858 0.00113 0.00000 0.08151 0.08139 3.09997 D26 -0.13706 0.00117 0.00000 0.07706 0.07675 -0.06031 D27 -0.38997 0.00196 0.00000 0.17668 0.17721 -0.21276 D28 3.11493 -0.00035 0.00000 0.04237 0.04250 -3.12576 D29 2.87836 0.00110 0.00000 0.11771 0.11757 2.99593 D30 0.10008 -0.00121 0.00000 -0.01661 -0.01714 0.08294 D31 -0.01214 0.00072 0.00000 0.00485 0.00451 -0.00763 D32 3.13738 0.00005 0.00000 -0.00948 -0.00968 3.12770 D33 -3.13914 0.00068 0.00000 0.00958 0.00946 -3.12967 D34 0.01038 0.00001 0.00000 -0.00476 -0.00473 0.00565 D35 1.14065 0.00350 0.00000 0.02225 0.02225 1.16290 D36 -0.96631 -0.00188 0.00000 -0.02224 -0.02212 -0.98843 D37 -2.91244 -0.00169 0.00000 -0.03956 -0.03968 -2.95211 D38 1.69818 0.00020 0.00000 0.10038 0.10038 1.79856 Item Value Threshold Converged? Maximum Force 0.016981 0.000450 NO RMS Force 0.004090 0.000300 NO Maximum Displacement 0.389365 0.001800 NO RMS Displacement 0.089250 0.001200 NO Predicted change in Energy=-3.458260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218717 0.199597 0.362072 2 6 0 -2.302800 1.054925 -0.148486 3 6 0 -0.998624 0.584419 -0.615107 4 6 0 -0.700527 -0.858948 -0.538781 5 6 0 -1.738192 -1.717022 0.037598 6 6 0 -2.925017 -1.219414 0.457472 7 1 0 0.862571 1.134974 -1.516025 8 1 0 -4.193744 0.537383 0.706821 9 1 0 -2.493993 2.125389 -0.221743 10 6 0 -0.058762 1.456700 -1.051646 11 6 0 0.503947 -1.375637 -0.909566 12 1 0 -1.516852 -2.782248 0.096713 13 1 0 -3.698874 -1.863882 0.873900 14 1 0 1.248979 -0.809952 -1.457274 15 16 0 1.878216 -0.308488 0.962196 16 8 0 3.217473 -0.743415 0.764399 17 1 0 -0.170092 2.528882 -0.981317 18 1 0 0.715362 -2.434946 -0.866389 19 8 0 1.267115 0.979580 0.760703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353203 0.000000 3 C 2.455968 1.462869 0.000000 4 C 2.876340 2.526364 1.475803 0.000000 5 C 2.443495 2.834978 2.503920 1.464668 0.000000 6 C 1.452223 2.434534 2.848725 2.463902 1.353685 7 H 4.589018 3.449078 2.139815 2.715512 4.160720 8 H 1.087947 2.138941 3.458106 3.962805 3.399991 9 H 2.138863 1.089869 2.182991 3.496183 3.924616 10 C 3.682963 2.452106 1.354540 2.457054 3.752259 11 C 4.237529 3.790079 2.487216 1.362060 2.457814 12 H 3.443568 3.924504 3.479899 2.183878 1.089584 13 H 2.179556 3.393189 3.937343 3.463473 2.136643 14 H 4.928439 4.219695 2.775830 2.155599 3.461302 15 S 5.157230 4.535791 3.400202 3.034114 3.989643 16 O 6.517337 5.877142 4.630513 4.130660 5.102427 17 H 4.065019 2.722977 2.145114 3.457541 4.639486 18 H 4.891514 4.669463 3.481013 2.143791 2.711556 19 O 4.570555 3.684643 2.680034 2.990060 4.102001 6 7 8 9 10 6 C 0.000000 7 H 4.876849 0.000000 8 H 2.181325 5.555581 0.000000 9 H 3.440177 3.731301 2.504625 0.000000 10 C 4.201719 1.080746 4.586439 2.658238 0.000000 11 C 3.694725 2.607599 5.323594 4.660249 2.891187 12 H 2.134368 4.858724 4.307892 5.014092 4.627465 13 H 1.089773 5.959166 2.457414 4.308880 5.290029 14 H 4.610440 1.983809 6.010146 4.914529 2.648100 15 S 4.914832 3.042482 6.135911 5.142147 3.305046 16 O 6.168546 3.778127 7.521296 6.467098 4.344219 17 H 4.869235 1.815292 4.796421 2.477958 1.080238 18 H 4.059863 3.631532 5.950550 5.613571 3.972215 19 O 4.743574 2.317606 5.478999 4.052655 2.295693 11 12 13 14 15 11 C 0.000000 12 H 2.659846 0.000000 13 H 4.591605 2.491713 0.000000 14 H 1.084001 3.735592 5.570134 0.000000 15 S 2.555565 4.288943 5.790594 2.549753 0.000000 16 O 3.250398 5.197737 7.007374 2.969045 1.421933 17 H 3.962921 5.584265 5.932159 3.658977 4.002933 18 H 1.081062 2.455802 4.779142 1.809557 3.036079 19 O 2.986515 4.726807 5.723560 2.849943 1.439848 16 17 18 19 16 O 0.000000 17 H 5.023051 0.000000 18 H 3.432390 5.043493 0.000000 19 O 2.602426 2.738711 3.822414 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.036905 0.238934 -0.657020 2 6 0 2.201250 1.188484 -0.176193 3 6 0 0.954519 0.833145 0.501585 4 6 0 0.627311 -0.595601 0.673673 5 6 0 1.575994 -1.561352 0.114586 6 6 0 2.712175 -1.168626 -0.507766 7 1 0 -0.778035 1.568536 1.519556 8 1 0 3.969256 0.491367 -1.157647 9 1 0 2.416222 2.251486 -0.284027 10 6 0 0.086577 1.789540 0.909953 11 6 0 -0.532506 -1.013719 1.252645 12 1 0 1.332848 -2.616147 0.239008 13 1 0 3.421192 -1.891406 -0.910864 14 1 0 -1.198551 -0.350809 1.793007 15 16 0 -2.102437 -0.184210 -0.585327 16 8 0 -3.415324 -0.542089 -0.172841 17 1 0 0.205259 2.836083 0.670000 18 1 0 -0.763817 -2.060681 1.390710 19 8 0 -1.452018 1.098850 -0.647570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9684271 0.6481886 0.5690720 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 334.0945220183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.020866 -0.008516 -0.005007 Ang= -2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505935635863E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001711856 0.003576385 -0.001943755 2 6 -0.002844166 -0.003127279 0.004316198 3 6 0.003591198 0.001469495 -0.003853199 4 6 0.006058497 -0.003594627 -0.002446938 5 6 -0.004617079 -0.000513433 0.001160399 6 6 0.003495918 -0.002719814 -0.001347415 7 1 0.001947891 0.002396465 -0.000201695 8 1 0.000154302 0.000136519 0.000076893 9 1 -0.000427916 -0.000109911 -0.000229312 10 6 -0.004879567 -0.000046750 -0.000604772 11 6 -0.008757548 0.001867421 -0.000618129 12 1 -0.000130295 0.000113461 0.000255288 13 1 0.000142642 -0.000085366 0.000158393 14 1 -0.001037149 -0.002102900 -0.001470717 15 16 -0.001471021 0.009476238 0.002761436 16 8 -0.003418816 -0.000028481 -0.000615105 17 1 -0.000150056 0.000328558 -0.001380154 18 1 0.001269423 0.001264069 0.001285375 19 8 0.009361885 -0.008300048 0.004697209 ------------------------------------------------------------------- Cartesian Forces: Max 0.009476238 RMS 0.003259142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010226820 RMS 0.002648823 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05691 0.00142 0.00528 0.01160 0.01210 Eigenvalues --- 0.01495 0.01682 0.01998 0.02503 0.02726 Eigenvalues --- 0.02864 0.03046 0.03090 0.03188 0.04208 Eigenvalues --- 0.04661 0.05981 0.08309 0.09265 0.09862 Eigenvalues --- 0.10388 0.10918 0.11023 0.11428 0.12327 Eigenvalues --- 0.13278 0.15452 0.15641 0.16108 0.17124 Eigenvalues --- 0.21179 0.24012 0.24701 0.25565 0.25741 Eigenvalues --- 0.26290 0.26393 0.27348 0.28114 0.28458 Eigenvalues --- 0.30578 0.39042 0.40559 0.45877 0.48743 Eigenvalues --- 0.52567 0.53686 0.58979 0.62954 0.70539 Eigenvalues --- 0.73524 Eigenvectors required to have negative eigenvalues: R15 D18 R19 D17 D21 1 -0.39121 0.30037 0.25925 0.23504 0.21947 A9 D19 D36 A25 D28 1 -0.19319 0.18830 0.18646 -0.18586 0.18566 RFO step: Lambda0=4.010635413D-03 Lambda=-2.71500166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05919599 RMS(Int)= 0.00143696 Iteration 2 RMS(Cart)= 0.00220948 RMS(Int)= 0.00024191 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00024190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55718 -0.00352 0.00000 -0.00028 -0.00016 2.55702 R2 2.74430 0.00099 0.00000 0.00272 0.00272 2.74702 R3 2.05592 -0.00007 0.00000 -0.00018 -0.00018 2.05574 R4 2.76442 0.00195 0.00000 -0.00420 -0.00408 2.76034 R5 2.05955 -0.00002 0.00000 -0.00071 -0.00071 2.05885 R6 2.78886 0.00379 0.00000 -0.00233 -0.00234 2.78653 R7 2.55971 0.00193 0.00000 0.00181 0.00181 2.56152 R8 2.76782 0.00199 0.00000 0.00013 0.00001 2.76783 R9 2.57392 -0.00771 0.00000 0.00384 0.00384 2.57776 R10 2.55809 -0.00438 0.00000 -0.00318 -0.00330 2.55480 R11 2.05901 -0.00012 0.00000 -0.00010 -0.00010 2.05892 R12 2.05937 0.00001 0.00000 -0.00045 -0.00045 2.05892 R13 2.04231 0.00103 0.00000 0.00511 0.00511 2.04742 R14 2.04135 0.00025 0.00000 -0.00119 -0.00119 2.04017 R15 4.33823 0.00775 0.00000 -0.02182 -0.02182 4.31641 R16 2.04846 -0.00107 0.00000 -0.00291 -0.00291 2.04555 R17 2.04291 -0.00094 0.00000 -0.01112 -0.01112 2.03179 R18 2.68706 -0.00313 0.00000 -0.00487 -0.00487 2.68220 R19 2.72092 -0.01023 0.00000 0.00357 0.00357 2.72449 A1 2.10078 0.00071 0.00000 0.00258 0.00231 2.10309 A2 2.12929 -0.00050 0.00000 0.00190 0.00197 2.13126 A3 2.05309 -0.00020 0.00000 -0.00437 -0.00430 2.04879 A4 2.11821 0.00179 0.00000 -0.00379 -0.00393 2.11428 A5 2.12639 -0.00122 0.00000 0.00459 0.00464 2.13102 A6 2.03853 -0.00057 0.00000 -0.00090 -0.00085 2.03768 A7 2.06934 -0.00345 0.00000 0.00130 0.00061 2.06994 A8 2.11095 -0.00241 0.00000 0.01767 0.01735 2.12830 A9 2.10172 0.00587 0.00000 -0.01647 -0.01679 2.08493 A10 2.03781 0.00057 0.00000 0.00267 0.00201 2.03982 A11 2.13595 0.00197 0.00000 -0.01297 -0.01286 2.12309 A12 2.10759 -0.00249 0.00000 0.01207 0.01219 2.11978 A13 2.12685 0.00030 0.00000 -0.00432 -0.00507 2.12178 A14 2.03777 0.00007 0.00000 -0.00341 -0.00326 2.03451 A15 2.11841 -0.00038 0.00000 0.00719 0.00733 2.12574 A16 2.11312 0.00006 0.00000 0.00018 -0.00031 2.11281 A17 2.04805 0.00010 0.00000 -0.00360 -0.00336 2.04469 A18 2.12200 -0.00017 0.00000 0.00343 0.00368 2.12568 A19 2.13920 0.00126 0.00000 -0.01934 -0.01946 2.11974 A20 2.14918 0.00039 0.00000 0.02834 0.02824 2.17743 A21 1.58327 0.00575 0.00000 -0.00739 -0.00710 1.57617 A22 1.99468 -0.00169 0.00000 -0.00913 -0.00895 1.98573 A23 1.35409 0.00094 0.00000 0.03988 0.04012 1.39421 A24 1.78688 -0.00507 0.00000 -0.02998 -0.02969 1.75719 A25 2.15001 0.00078 0.00000 -0.02013 -0.02071 2.12929 A26 2.13385 0.00058 0.00000 0.00937 0.00878 2.14264 A27 1.97917 -0.00137 0.00000 0.02292 0.02233 2.00150 A28 2.28353 0.00189 0.00000 0.00988 0.00988 2.29341 A29 2.14305 0.00519 0.00000 -0.01369 -0.01369 2.12936 D1 -0.00146 -0.00005 0.00000 0.04104 0.04091 0.03945 D2 -3.13043 0.00018 0.00000 0.05076 0.05056 -3.07987 D3 -3.13538 -0.00033 0.00000 0.02376 0.02377 -3.11161 D4 0.01883 -0.00010 0.00000 0.03349 0.03342 0.05225 D5 -0.00320 -0.00052 0.00000 -0.01371 -0.01359 -0.01679 D6 -3.13878 -0.00020 0.00000 -0.01690 -0.01672 3.12769 D7 3.13106 -0.00025 0.00000 0.00285 0.00279 3.13385 D8 -0.00453 0.00007 0.00000 -0.00034 -0.00034 -0.00487 D9 0.01624 0.00083 0.00000 -0.00453 -0.00451 0.01173 D10 -3.07339 0.00042 0.00000 -0.05911 -0.05961 -3.13301 D11 -3.13736 0.00061 0.00000 -0.01375 -0.01362 3.13220 D12 0.05619 0.00020 0.00000 -0.06833 -0.06873 -0.01254 D13 -0.02550 -0.00107 0.00000 -0.05588 -0.05587 -0.08137 D14 -3.10252 -0.00204 0.00000 -0.08751 -0.08719 3.09348 D15 3.06442 -0.00091 0.00000 -0.00055 -0.00113 3.06329 D16 -0.01260 -0.00188 0.00000 -0.03218 -0.03245 -0.04504 D17 -3.00454 -0.00071 0.00000 0.10220 0.10209 -2.90246 D18 0.11942 -0.00326 0.00000 0.09230 0.09241 0.21183 D19 1.95761 -0.00542 0.00000 0.05644 0.05637 2.01398 D20 0.18997 -0.00086 0.00000 0.04605 0.04599 0.23596 D21 -2.96925 -0.00341 0.00000 0.03616 0.03632 -2.93293 D22 -1.13106 -0.00556 0.00000 0.00030 0.00028 -1.13078 D23 0.02184 0.00062 0.00000 0.08445 0.08428 0.10612 D24 -3.13844 0.00016 0.00000 0.05208 0.05211 -3.08633 D25 3.09997 0.00174 0.00000 0.11455 0.11455 -3.06867 D26 -0.06031 0.00128 0.00000 0.08218 0.08238 0.02207 D27 -0.21276 -0.00132 0.00000 0.10084 0.10080 -0.11196 D28 -3.12576 -0.00108 0.00000 0.02991 0.02979 -3.09596 D29 2.99593 -0.00244 0.00000 0.06837 0.06848 3.06441 D30 0.08294 -0.00220 0.00000 -0.00257 -0.00253 0.08041 D31 -0.00763 0.00021 0.00000 -0.05144 -0.05129 -0.05892 D32 3.12770 -0.00013 0.00000 -0.04813 -0.04804 3.07966 D33 -3.12967 0.00068 0.00000 -0.01747 -0.01732 3.13619 D34 0.00565 0.00034 0.00000 -0.01416 -0.01407 -0.00842 D35 1.16290 -0.00299 0.00000 0.06146 0.06141 1.22432 D36 -0.98843 -0.00271 0.00000 0.08471 0.08444 -0.90400 D37 -2.95211 -0.00185 0.00000 0.08389 0.08421 -2.86790 D38 1.79856 -0.00273 0.00000 -0.07385 -0.07385 1.72471 Item Value Threshold Converged? Maximum Force 0.010227 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.222412 0.001800 NO RMS Displacement 0.058563 0.001200 NO Predicted change in Energy= 6.854321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249890 0.190742 0.310737 2 6 0 -2.317629 1.056229 -0.150510 3 6 0 -0.996491 0.592378 -0.566580 4 6 0 -0.697907 -0.849556 -0.488993 5 6 0 -1.725804 -1.707485 0.104852 6 6 0 -2.939859 -1.222681 0.449491 7 1 0 0.839945 1.086680 -1.529392 8 1 0 -4.247536 0.514863 0.598955 9 1 0 -2.502737 2.128141 -0.211672 10 6 0 -0.047172 1.446160 -1.021791 11 6 0 0.495064 -1.357202 -0.913089 12 1 0 -1.478847 -2.763588 0.208487 13 1 0 -3.726468 -1.868400 0.838562 14 1 0 1.232413 -0.745178 -1.416540 15 16 0 1.912908 -0.326995 0.927677 16 8 0 3.236743 -0.754884 0.646704 17 1 0 -0.098854 2.521788 -0.944908 18 1 0 0.716307 -2.409323 -0.902900 19 8 0 1.273282 0.956209 0.776448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353117 0.000000 3 C 2.451286 1.460711 0.000000 4 C 2.869565 2.523903 1.474567 0.000000 5 C 2.443049 2.837883 2.504414 1.464673 0.000000 6 C 1.453663 2.437335 2.846668 2.458928 1.351939 7 H 4.573350 3.445652 2.131628 2.682616 4.130518 8 H 1.087853 2.139934 3.454530 3.955394 3.397367 9 H 2.141183 1.089495 2.180207 3.492992 3.926301 10 C 3.689053 2.462957 1.355496 2.444922 3.746012 11 C 4.233032 3.783837 2.479046 1.364090 2.468027 12 H 3.446028 3.927268 3.477917 2.181711 1.089533 13 H 2.178484 3.393604 3.934797 3.460148 2.137026 14 H 4.893922 4.177403 2.734868 2.144149 3.462906 15 S 5.225241 4.579655 3.397448 3.016021 3.977816 16 O 6.563802 5.896332 4.605154 4.096369 5.082119 17 H 4.115756 2.775229 2.161367 3.454371 4.651420 18 H 4.895301 4.667002 3.472319 2.145738 2.733505 19 O 4.611064 3.709973 2.662324 2.957654 4.067042 6 7 8 9 10 6 C 0.000000 7 H 4.851396 0.000000 8 H 2.179775 5.544304 0.000000 9 H 3.443286 3.740929 2.510798 0.000000 10 C 4.201788 1.083448 4.597521 2.674171 0.000000 11 C 3.697758 2.543881 5.318192 4.650420 2.857389 12 H 2.137062 4.818878 4.308868 5.015366 4.613595 13 H 1.089533 5.932270 2.451299 4.309623 5.290033 14 H 4.595426 1.876824 5.973255 4.864053 2.568098 15 S 4.957849 3.030992 6.226384 5.179162 3.284268 16 O 6.197430 3.724431 7.591375 6.479990 4.290987 17 H 4.902724 1.811767 4.860332 2.543864 1.079610 18 H 4.074878 3.553844 5.953669 5.606123 3.932147 19 O 4.754474 2.349830 5.541275 4.075306 2.284144 11 12 13 14 15 11 C 0.000000 12 H 2.670614 0.000000 13 H 4.599015 2.500031 0.000000 14 H 1.082460 3.750416 5.562159 0.000000 15 S 2.541658 4.237714 5.846917 2.476551 0.000000 16 O 3.211315 5.144290 7.054292 2.876527 1.419357 17 H 3.924323 5.583001 5.967755 3.559182 3.958449 18 H 1.075179 2.485837 4.802451 1.816471 3.019761 19 O 2.968506 4.661940 5.742802 2.775894 1.441736 16 17 18 19 16 O 0.000000 17 H 4.939232 0.000000 18 H 3.389843 4.998210 0.000000 19 O 2.607652 2.701270 3.802267 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086543 0.235411 -0.577786 2 6 0 2.224618 1.190141 -0.157663 3 6 0 0.946837 0.837171 0.455823 4 6 0 0.615234 -0.589650 0.624842 5 6 0 1.558294 -1.559537 0.063393 6 6 0 2.737588 -1.171777 -0.472003 7 1 0 -0.767551 1.528907 1.517055 8 1 0 4.053726 0.479895 -1.011614 9 1 0 2.434856 2.252577 -0.276110 10 6 0 0.067097 1.780024 0.873500 11 6 0 -0.535079 -0.989092 1.239631 12 1 0 1.282347 -2.610456 0.144039 13 1 0 3.466416 -1.893737 -0.838971 14 1 0 -1.203406 -0.285393 1.719076 15 16 0 -2.121221 -0.191602 -0.579212 16 8 0 -3.415371 -0.528677 -0.103679 17 1 0 0.130094 2.830476 0.632378 18 1 0 -0.775465 -2.023284 1.408962 19 8 0 -1.445662 1.077490 -0.687052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0225818 0.6448534 0.5649546 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 334.4807371513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003247 0.001318 0.000221 Ang= 0.40 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) = -0.268509614079E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001507785 0.002962852 -0.000872878 2 6 -0.001604334 -0.002167010 0.006885205 3 6 0.002989093 0.002283557 -0.006270703 4 6 0.006032588 -0.005627169 -0.004597523 5 6 -0.002771049 -0.001629671 -0.002875031 6 6 0.001709629 -0.001180683 -0.000821972 7 1 0.002974906 0.003082988 0.001229160 8 1 0.000139276 0.000426020 0.000007161 9 1 -0.001007184 -0.000139126 -0.001102785 10 6 -0.003968545 0.000941945 -0.000596935 11 6 -0.010508233 0.004233756 0.006232216 12 1 -0.000452401 0.000133606 0.000645497 13 1 0.000429183 -0.000226545 0.000899006 14 1 -0.000401223 -0.003579412 -0.006474500 15 16 -0.004284682 0.011099737 0.005049228 16 8 -0.001035958 -0.000223460 -0.000712103 17 1 -0.002425126 -0.000301450 -0.001402931 18 1 0.001637247 -0.000994128 0.000664735 19 8 0.011039028 -0.009095807 0.004115152 ------------------------------------------------------------------- Cartesian Forces: Max 0.011099737 RMS 0.003969374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011585890 RMS 0.003960078 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04601 0.00139 0.00593 0.01205 0.01348 Eigenvalues --- 0.01594 0.01953 0.01973 0.02434 0.02631 Eigenvalues --- 0.02835 0.03043 0.03071 0.03158 0.03874 Eigenvalues --- 0.04669 0.06419 0.08119 0.09383 0.09904 Eigenvalues --- 0.10402 0.10918 0.11017 0.11430 0.12335 Eigenvalues --- 0.13436 0.15443 0.15643 0.16116 0.17199 Eigenvalues --- 0.21377 0.24010 0.24708 0.25560 0.25780 Eigenvalues --- 0.26292 0.26401 0.27358 0.28113 0.28519 Eigenvalues --- 0.30643 0.39080 0.40528 0.45888 0.48762 Eigenvalues --- 0.52569 0.53706 0.59017 0.62978 0.70871 Eigenvalues --- 0.73543 Eigenvectors required to have negative eigenvalues: R15 R19 D26 D27 D14 1 -0.52376 0.26047 -0.23637 -0.22638 0.19410 D25 A25 D24 D29 D21 1 -0.18582 -0.17599 -0.17309 -0.16316 0.15823 RFO step: Lambda0=6.275832678D-03 Lambda=-9.35829806D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08213304 RMS(Int)= 0.00303935 Iteration 2 RMS(Cart)= 0.00530458 RMS(Int)= 0.00065076 Iteration 3 RMS(Cart)= 0.00001718 RMS(Int)= 0.00065059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55702 -0.00352 0.00000 -0.00286 -0.00255 2.55447 R2 2.74702 0.00004 0.00000 -0.00226 -0.00231 2.74472 R3 2.05574 0.00000 0.00000 0.00004 0.00004 2.05579 R4 2.76034 0.00269 0.00000 0.00254 0.00291 2.76325 R5 2.05885 0.00010 0.00000 0.00130 0.00130 2.06015 R6 2.78653 0.00746 0.00000 -0.00697 -0.00692 2.77961 R7 2.56152 0.00250 0.00000 0.00606 0.00606 2.56757 R8 2.76783 0.00145 0.00000 -0.00079 -0.00112 2.76671 R9 2.57776 -0.00811 0.00000 0.00173 0.00173 2.57949 R10 2.55480 -0.00246 0.00000 -0.00108 -0.00145 2.55335 R11 2.05892 -0.00017 0.00000 -0.00005 -0.00005 2.05886 R12 2.05892 0.00015 0.00000 0.00079 0.00079 2.05971 R13 2.04742 0.00084 0.00000 0.00039 0.00039 2.04781 R14 2.04017 -0.00028 0.00000 0.00276 0.00276 2.04293 R15 4.31641 0.00958 0.00000 -0.12060 -0.12060 4.19581 R16 2.04555 0.00071 0.00000 0.00451 0.00451 2.05006 R17 2.03179 0.00132 0.00000 0.00313 0.00313 2.03492 R18 2.68220 -0.00076 0.00000 0.00768 0.00768 2.68988 R19 2.72449 -0.01159 0.00000 0.00554 0.00554 2.73003 A1 2.10309 0.00044 0.00000 -0.00128 -0.00170 2.10140 A2 2.13126 -0.00067 0.00000 -0.00187 -0.00166 2.12960 A3 2.04879 0.00023 0.00000 0.00315 0.00336 2.05215 A4 2.11428 0.00283 0.00000 0.00644 0.00632 2.12060 A5 2.13102 -0.00201 0.00000 -0.00672 -0.00684 2.12418 A6 2.03768 -0.00083 0.00000 0.00082 0.00070 2.03838 A7 2.06994 -0.00425 0.00000 -0.00501 -0.00725 2.06269 A8 2.12830 -0.00696 0.00000 -0.01494 -0.01672 2.11159 A9 2.08493 0.01121 0.00000 0.02027 0.01823 2.10317 A10 2.03982 -0.00029 0.00000 0.00849 0.00699 2.04681 A11 2.12309 0.00664 0.00000 -0.00415 -0.00412 2.11897 A12 2.11978 -0.00630 0.00000 -0.00605 -0.00610 2.11369 A13 2.12178 0.00099 0.00000 0.00226 0.00085 2.12263 A14 2.03451 0.00021 0.00000 0.00012 0.00081 2.03532 A15 2.12574 -0.00120 0.00000 -0.00218 -0.00147 2.12427 A16 2.11281 0.00024 0.00000 0.00029 -0.00085 2.11196 A17 2.04469 0.00026 0.00000 0.00235 0.00291 2.04760 A18 2.12568 -0.00050 0.00000 -0.00265 -0.00210 2.12358 A19 2.11974 0.00331 0.00000 0.02103 0.02084 2.14058 A20 2.17743 -0.00227 0.00000 -0.01886 -0.01899 2.15844 A21 1.57617 0.00852 0.00000 0.03704 0.03701 1.61318 A22 1.98573 -0.00110 0.00000 -0.00287 -0.00298 1.98275 A23 1.39421 0.00141 0.00000 -0.00159 -0.00194 1.39227 A24 1.75719 -0.00772 0.00000 -0.00677 -0.00650 1.75069 A25 2.12929 0.00333 0.00000 -0.00211 -0.00394 2.12535 A26 2.14264 -0.00084 0.00000 0.00369 0.00187 2.14450 A27 2.00150 -0.00301 0.00000 -0.01649 -0.01838 1.98313 A28 2.29341 0.00059 0.00000 -0.02966 -0.02966 2.26375 A29 2.12936 0.01147 0.00000 0.00059 0.00059 2.12995 D1 0.03945 -0.00041 0.00000 -0.04927 -0.04944 -0.00998 D2 -3.07987 0.00005 0.00000 -0.07862 -0.07887 3.12445 D3 -3.11161 -0.00069 0.00000 -0.04918 -0.04927 3.12230 D4 0.05225 -0.00023 0.00000 -0.07854 -0.07870 -0.02645 D5 -0.01679 -0.00081 0.00000 0.03271 0.03270 0.01591 D6 3.12769 -0.00049 0.00000 0.04024 0.04014 -3.11535 D7 3.13385 -0.00054 0.00000 0.03266 0.03256 -3.11678 D8 -0.00487 -0.00022 0.00000 0.04018 0.04001 0.03514 D9 0.01173 0.00146 0.00000 -0.02173 -0.02138 -0.00964 D10 -3.13301 0.00184 0.00000 0.09735 0.09616 -3.03684 D11 3.13220 0.00101 0.00000 0.00602 0.00657 3.13877 D12 -0.01254 0.00138 0.00000 0.12510 0.12411 0.11157 D13 -0.08137 -0.00127 0.00000 0.10455 0.10448 0.02310 D14 3.09348 -0.00276 0.00000 0.16264 0.16279 -3.02692 D15 3.06329 -0.00161 0.00000 -0.01144 -0.01241 3.05088 D16 -0.04504 -0.00309 0.00000 0.04665 0.04590 0.00086 D17 -2.90246 -0.00266 0.00000 -0.09235 -0.09230 -2.99476 D18 0.21183 -0.00545 0.00000 -0.12597 -0.12594 0.08589 D19 2.01398 -0.00923 0.00000 -0.11103 -0.11138 1.90260 D20 0.23596 -0.00231 0.00000 0.02768 0.02791 0.26388 D21 -2.93293 -0.00509 0.00000 -0.00593 -0.00572 -2.93866 D22 -1.13078 -0.00888 0.00000 0.00901 0.00883 -1.12195 D23 0.10612 0.00029 0.00000 -0.12389 -0.12421 -0.01809 D24 -3.08633 0.00024 0.00000 -0.11952 -0.11971 3.07715 D25 -3.06867 0.00203 0.00000 -0.18183 -0.18229 3.03222 D26 0.02207 0.00198 0.00000 -0.17745 -0.17779 -0.15572 D27 -0.11196 -0.00479 0.00000 -0.18627 -0.18598 -0.29794 D28 -3.09596 -0.00031 0.00000 -0.06512 -0.06523 3.12199 D29 3.06441 -0.00646 0.00000 -0.12580 -0.12569 2.93872 D30 0.08041 -0.00199 0.00000 -0.00465 -0.00495 0.07547 D31 -0.05892 0.00081 0.00000 0.05790 0.05773 -0.00118 D32 3.07966 0.00048 0.00000 0.05004 0.04997 3.12962 D33 3.13619 0.00081 0.00000 0.05322 0.05293 -3.09406 D34 -0.00842 0.00048 0.00000 0.04535 0.04517 0.03675 D35 1.22432 -0.00156 0.00000 -0.10824 -0.10820 1.11611 D36 -0.90400 -0.00303 0.00000 -0.12222 -0.12232 -1.02631 D37 -2.86790 -0.00298 0.00000 -0.11985 -0.11978 -2.98768 D38 1.72471 -0.00202 0.00000 0.00800 0.00800 1.73271 Item Value Threshold Converged? Maximum Force 0.011586 0.000450 NO RMS Force 0.003960 0.000300 NO Maximum Displacement 0.341354 0.001800 NO RMS Displacement 0.083487 0.001200 NO Predicted change in Energy=-2.226365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201007 0.197905 0.378730 2 6 0 -2.287488 1.047069 -0.142498 3 6 0 -0.995771 0.571100 -0.635542 4 6 0 -0.702861 -0.867178 -0.540010 5 6 0 -1.746239 -1.728640 0.019255 6 6 0 -2.923618 -1.225950 0.451401 7 1 0 0.872399 1.124232 -1.537149 8 1 0 -4.157285 0.545048 0.764081 9 1 0 -2.479698 2.117239 -0.221852 10 6 0 -0.038639 1.444103 -1.045216 11 6 0 0.528257 -1.364926 -0.855982 12 1 0 -1.542832 -2.798953 0.027850 13 1 0 -3.705263 -1.867758 0.857740 14 1 0 1.243971 -0.792660 -1.436631 15 16 0 1.810951 -0.282419 0.959313 16 8 0 3.124899 -0.759699 0.691220 17 1 0 -0.132560 2.518015 -0.963927 18 1 0 0.773582 -2.410526 -0.777841 19 8 0 1.236673 1.021897 0.722596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351768 0.000000 3 C 2.455827 1.462249 0.000000 4 C 2.866918 2.516625 1.470907 0.000000 5 C 2.440727 2.832610 2.506146 1.464081 0.000000 6 C 1.452442 2.433926 2.850865 2.458328 1.351173 7 H 4.595793 3.454836 2.146837 2.727901 4.173552 8 H 1.087875 2.137768 3.457570 3.953237 3.396700 9 H 2.136546 1.090186 2.182595 3.487853 3.922612 10 C 3.685269 2.455577 1.358701 2.457325 3.757033 11 C 4.227808 3.775606 2.473753 1.365006 2.464074 12 H 3.442937 3.921150 3.478021 2.181690 1.089504 13 H 2.179607 3.392164 3.939450 3.459665 2.135459 14 H 4.902508 4.186955 2.741903 2.144676 3.454999 15 S 5.068285 4.447329 3.339124 2.984822 3.953336 16 O 6.405602 5.766579 4.528934 4.022341 5.011823 17 H 4.074433 2.735350 2.154866 3.458971 4.648084 18 H 4.892742 4.661414 3.470008 2.149039 2.729437 19 O 4.526612 3.628875 2.651710 2.987402 4.117999 6 7 8 9 10 6 C 0.000000 7 H 4.887477 0.000000 8 H 2.180857 5.561370 0.000000 9 H 3.439077 3.735320 2.501629 0.000000 10 C 4.206204 1.083654 4.587494 2.662669 0.000000 11 C 3.693779 2.603523 5.312900 4.644931 2.871903 12 H 2.135487 4.865588 4.308102 5.010890 4.627915 13 H 1.089953 5.970133 2.456568 4.306707 5.294695 14 H 4.595781 1.955159 5.983825 4.879437 2.607950 15 S 4.854315 3.015273 6.028488 5.056004 3.228003 16 O 6.071200 3.686269 7.398505 6.365687 4.228466 17 H 4.879594 1.811396 4.803855 2.494063 1.081071 18 H 4.072290 3.616743 5.952008 5.603000 3.948336 19 O 4.736496 2.291204 5.415154 3.987878 2.220324 11 12 13 14 15 11 C 0.000000 12 H 2.669645 0.000000 13 H 4.594820 2.496387 0.000000 14 H 1.084845 3.733121 5.560116 0.000000 15 S 2.472331 4.295164 5.740404 2.514431 0.000000 16 O 3.082643 5.136763 6.921462 2.840199 1.423421 17 H 3.940249 5.589511 5.942868 3.616470 3.913888 18 H 1.076833 2.483101 4.798935 1.809078 2.936440 19 O 2.947998 4.775691 5.726352 2.820450 1.444670 16 17 18 19 16 O 0.000000 17 H 4.908560 0.000000 18 H 3.226774 5.014603 0.000000 19 O 2.596241 2.637713 3.774560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.002574 0.263507 -0.649014 2 6 0 2.157719 1.197366 -0.157686 3 6 0 0.923961 0.823955 0.532660 4 6 0 0.611645 -0.606626 0.672177 5 6 0 1.581342 -1.560891 0.131253 6 6 0 2.708288 -1.149969 -0.490683 7 1 0 -0.830550 1.539243 1.542096 8 1 0 3.913687 0.531951 -1.179375 9 1 0 2.365423 2.263541 -0.250601 10 6 0 0.023765 1.766902 0.915500 11 6 0 -0.581351 -1.027580 1.184817 12 1 0 1.370223 -2.617122 0.295032 13 1 0 3.436139 -1.859580 -0.883980 14 1 0 -1.225175 -0.364092 1.752411 15 16 0 -2.046254 -0.179011 -0.616963 16 8 0 -3.326653 -0.584475 -0.145470 17 1 0 0.116278 2.816689 0.674453 18 1 0 -0.841537 -2.068057 1.281153 19 8 0 -1.439859 1.132178 -0.628770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9729622 0.6691820 0.5835379 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 335.7141223454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008631 0.002526 -0.003920 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423737923796E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739553 0.001295398 0.000883531 2 6 -0.001593703 -0.001049794 0.000552201 3 6 0.002444243 0.002811049 -0.000051425 4 6 0.005561748 -0.003490245 -0.001268555 5 6 -0.001052684 -0.001012918 -0.002355373 6 6 -0.000032344 -0.000690095 -0.000046562 7 1 0.001073614 0.001910783 0.000187323 8 1 -0.000300315 0.000069951 -0.000749016 9 1 -0.000012511 0.000083035 0.000474440 10 6 -0.003988411 -0.000379618 -0.002490328 11 6 -0.008211145 0.002997367 -0.001473729 12 1 0.000214017 0.000122079 0.001511902 13 1 0.000058660 -0.000130349 0.000125462 14 1 0.000823577 -0.002709780 -0.002007144 15 16 -0.002077202 0.007696575 0.001857279 16 8 -0.001074160 -0.000321510 0.000040029 17 1 -0.000963922 -0.000188003 -0.000454141 18 1 0.001031575 -0.000757990 0.001004508 19 8 0.007359408 -0.006255935 0.004259598 ------------------------------------------------------------------- Cartesian Forces: Max 0.008211145 RMS 0.002575966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007600388 RMS 0.002431379 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01568 0.00174 0.00752 0.01211 0.01416 Eigenvalues --- 0.01531 0.01760 0.02010 0.02599 0.02676 Eigenvalues --- 0.02864 0.03041 0.03071 0.03168 0.04340 Eigenvalues --- 0.04715 0.06920 0.08268 0.09580 0.10056 Eigenvalues --- 0.10409 0.10923 0.11030 0.11430 0.12406 Eigenvalues --- 0.13367 0.15592 0.15801 0.16367 0.17341 Eigenvalues --- 0.22503 0.24000 0.24712 0.25551 0.25746 Eigenvalues --- 0.26292 0.26396 0.27332 0.28109 0.28534 Eigenvalues --- 0.30150 0.38424 0.40479 0.45918 0.48771 Eigenvalues --- 0.52570 0.53743 0.59070 0.62886 0.71240 Eigenvalues --- 0.73661 Eigenvectors required to have negative eigenvalues: R15 D29 D37 D27 D35 1 0.52692 0.28206 0.27991 0.27768 0.27119 D18 D36 D21 D17 R19 1 -0.24174 0.20926 -0.19947 -0.18930 -0.18892 RFO step: Lambda0=4.012350914D-03 Lambda=-5.13625801D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06447675 RMS(Int)= 0.02798393 Iteration 2 RMS(Cart)= 0.05558669 RMS(Int)= 0.00222180 Iteration 3 RMS(Cart)= 0.00396473 RMS(Int)= 0.00017646 Iteration 4 RMS(Cart)= 0.00001575 RMS(Int)= 0.00017637 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55447 -0.00102 0.00000 0.00471 0.00476 2.55923 R2 2.74472 0.00003 0.00000 -0.00479 -0.00480 2.73991 R3 2.05579 0.00002 0.00000 0.00004 0.00004 2.05582 R4 2.76325 0.00160 0.00000 -0.00235 -0.00229 2.76096 R5 2.06015 0.00005 0.00000 -0.00021 -0.00021 2.05994 R6 2.77961 0.00489 0.00000 -0.00832 -0.00831 2.77130 R7 2.56757 0.00079 0.00000 0.00334 0.00334 2.57091 R8 2.76671 0.00122 0.00000 -0.00312 -0.00317 2.76354 R9 2.57949 -0.00499 0.00000 -0.00999 -0.00999 2.56950 R10 2.55335 -0.00034 0.00000 0.00576 0.00569 2.55904 R11 2.05886 -0.00007 0.00000 0.00018 0.00018 2.05905 R12 2.05971 0.00008 0.00000 0.00003 0.00003 2.05975 R13 2.04781 0.00025 0.00000 -0.00436 -0.00436 2.04344 R14 2.04293 -0.00014 0.00000 0.00190 0.00190 2.04483 R15 4.19581 0.00711 0.00000 -0.06881 -0.06881 4.12700 R16 2.05006 0.00019 0.00000 0.00715 0.00715 2.05721 R17 2.03492 0.00104 0.00000 0.00926 0.00926 2.04418 R18 2.68988 -0.00089 0.00000 0.00357 0.00357 2.69345 R19 2.73003 -0.00760 0.00000 0.01540 0.01540 2.74543 A1 2.10140 0.00016 0.00000 -0.00211 -0.00227 2.09913 A2 2.12960 -0.00026 0.00000 -0.00114 -0.00129 2.12831 A3 2.05215 0.00010 0.00000 0.00351 0.00336 2.05551 A4 2.12060 0.00151 0.00000 -0.00120 -0.00114 2.11946 A5 2.12418 -0.00095 0.00000 -0.00184 -0.00187 2.12231 A6 2.03838 -0.00055 0.00000 0.00307 0.00303 2.04141 A7 2.06269 -0.00182 0.00000 0.00472 0.00436 2.06705 A8 2.11159 -0.00414 0.00000 -0.01001 -0.01042 2.10117 A9 2.10317 0.00604 0.00000 0.01039 0.01002 2.11319 A10 2.04681 -0.00082 0.00000 -0.00328 -0.00343 2.04338 A11 2.11897 0.00488 0.00000 0.00997 0.00999 2.12896 A12 2.11369 -0.00396 0.00000 -0.00550 -0.00547 2.10822 A13 2.12263 0.00099 0.00000 0.00226 0.00204 2.12467 A14 2.03532 -0.00005 0.00000 0.00429 0.00435 2.03967 A15 2.12427 -0.00094 0.00000 -0.00592 -0.00587 2.11840 A16 2.11196 0.00001 0.00000 -0.00120 -0.00137 2.11059 A17 2.04760 0.00012 0.00000 0.00339 0.00342 2.05102 A18 2.12358 -0.00013 0.00000 -0.00232 -0.00228 2.12130 A19 2.14058 0.00161 0.00000 0.00832 0.00853 2.14912 A20 2.15844 -0.00101 0.00000 -0.02799 -0.02777 2.13067 A21 1.61318 0.00542 0.00000 0.05714 0.05734 1.67052 A22 1.98275 -0.00069 0.00000 0.02018 0.01971 2.00246 A23 1.39227 0.00096 0.00000 -0.03493 -0.03501 1.35726 A24 1.75069 -0.00494 0.00000 -0.03287 -0.03233 1.71836 A25 2.12535 0.00303 0.00000 0.00484 0.00461 2.12996 A26 2.14450 -0.00103 0.00000 -0.00293 -0.00316 2.14134 A27 1.98313 -0.00209 0.00000 -0.01144 -0.01169 1.97144 A28 2.26375 0.00154 0.00000 0.00412 0.00412 2.26787 A29 2.12995 0.00662 0.00000 0.05194 0.05194 2.18189 D1 -0.00998 -0.00038 0.00000 -0.02590 -0.02584 -0.03583 D2 3.12445 0.00030 0.00000 -0.02069 -0.02061 3.10384 D3 3.12230 -0.00014 0.00000 0.00756 0.00754 3.12984 D4 -0.02645 0.00054 0.00000 0.01276 0.01278 -0.01368 D5 0.01591 -0.00048 0.00000 0.01053 0.01052 0.02643 D6 -3.11535 -0.00009 0.00000 0.02486 0.02488 -3.09047 D7 -3.11678 -0.00071 0.00000 -0.02146 -0.02147 -3.13825 D8 0.03514 -0.00032 0.00000 -0.00713 -0.00711 0.02803 D9 -0.00964 0.00129 0.00000 0.00395 0.00392 -0.00572 D10 -3.03684 0.00009 0.00000 -0.04734 -0.04713 -3.08397 D11 3.13877 0.00064 0.00000 -0.00099 -0.00106 3.13771 D12 0.11157 -0.00056 0.00000 -0.05229 -0.05211 0.05947 D13 0.02310 -0.00134 0.00000 0.03147 0.03141 0.05451 D14 -3.02692 -0.00234 0.00000 0.01730 0.01716 -3.00975 D15 3.05088 -0.00085 0.00000 0.08112 0.08143 3.13230 D16 0.00086 -0.00184 0.00000 0.06695 0.06718 0.06804 D17 -2.99476 -0.00045 0.00000 0.07129 0.07128 -2.92348 D18 0.08589 -0.00250 0.00000 0.08286 0.08300 0.16890 D19 1.90260 -0.00496 0.00000 0.07671 0.07648 1.97908 D20 0.26388 -0.00114 0.00000 0.01922 0.01928 0.28316 D21 -2.93866 -0.00319 0.00000 0.03079 0.03101 -2.90765 D22 -1.12195 -0.00565 0.00000 0.02464 0.02448 -1.09747 D23 -0.01809 0.00052 0.00000 -0.04746 -0.04738 -0.06547 D24 3.07715 0.00066 0.00000 -0.03265 -0.03256 3.04459 D25 3.03222 0.00200 0.00000 -0.03247 -0.03245 2.99977 D26 -0.15572 0.00214 0.00000 -0.01766 -0.01763 -0.17335 D27 -0.29794 -0.00129 0.00000 -0.07366 -0.07361 -0.37155 D28 3.12199 -0.00060 0.00000 -0.02886 -0.02887 3.09312 D29 2.93872 -0.00251 0.00000 -0.08853 -0.08852 2.85020 D30 0.07547 -0.00182 0.00000 -0.04373 -0.04378 0.03168 D31 -0.00118 0.00040 0.00000 0.02731 0.02728 0.02609 D32 3.12962 0.00000 0.00000 0.01238 0.01236 -3.14120 D33 -3.09406 0.00023 0.00000 0.01145 0.01151 -3.08255 D34 0.03675 -0.00018 0.00000 -0.00347 -0.00341 0.03334 D35 1.11611 -0.00140 0.00000 -0.32451 -0.32460 0.79151 D36 -1.02631 -0.00197 0.00000 -0.32457 -0.32391 -1.35022 D37 -2.98768 -0.00197 0.00000 -0.34490 -0.34548 2.95003 D38 1.73271 -0.00077 0.00000 0.32973 0.32973 2.06244 Item Value Threshold Converged? Maximum Force 0.007600 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 0.518225 0.001800 NO RMS Displacement 0.093948 0.001200 NO Predicted change in Energy=-9.556360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185100 0.189297 0.419500 2 6 0 -2.275935 1.044745 -0.105595 3 6 0 -0.990652 0.572380 -0.615058 4 6 0 -0.694604 -0.862010 -0.540705 5 6 0 -1.747625 -1.732918 -0.019852 6 6 0 -2.917203 -1.235366 0.447422 7 1 0 0.808471 1.159250 -1.638392 8 1 0 -4.140055 0.533286 0.810971 9 1 0 -2.469486 2.115607 -0.169279 10 6 0 -0.066042 1.457273 -1.076507 11 6 0 0.531209 -1.361417 -0.851853 12 1 0 -1.560336 -2.805798 -0.052725 13 1 0 -3.699804 -1.887393 0.835279 14 1 0 1.235450 -0.815503 -1.477261 15 16 0 1.790020 -0.224882 0.984187 16 8 0 3.065305 -0.861133 0.965453 17 1 0 -0.176881 2.525514 -0.944353 18 1 0 0.775065 -2.411232 -0.759265 19 8 0 1.395673 1.088198 0.503574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354289 0.000000 3 C 2.456149 1.461039 0.000000 4 C 2.868764 2.515084 1.466509 0.000000 5 C 2.440138 2.828759 2.498335 1.462402 0.000000 6 C 1.449900 2.432274 2.847527 2.460840 1.354185 7 H 4.596122 3.446178 2.151388 2.747662 4.185443 8 H 1.087896 2.139305 3.457431 3.955377 3.398480 9 H 2.137624 1.090075 2.183396 3.486312 3.918489 10 C 3.684335 2.448771 1.360468 2.461960 3.757866 11 C 4.222796 3.771814 2.472186 1.359720 2.454246 12 H 3.439978 3.916831 3.471721 2.183100 1.089601 13 H 2.179548 3.392651 3.936174 3.460631 2.136847 14 H 4.914121 4.203786 2.761366 2.145789 3.444478 15 S 5.024166 4.396769 3.305352 2.984056 3.974569 16 O 6.361528 5.771340 4.582986 4.050362 4.989502 17 H 4.045663 2.702262 2.141352 3.450549 4.632081 18 H 4.882125 4.656143 3.469942 2.146575 2.714923 19 O 4.668894 3.722054 2.685508 3.043533 4.255936 6 7 8 9 10 6 C 0.000000 7 H 4.895452 0.000000 8 H 2.180748 5.556898 0.000000 9 H 3.436538 3.717245 2.501086 0.000000 10 C 4.207349 1.081344 4.584093 2.651983 0.000000 11 C 3.687215 2.655048 5.308068 4.643250 2.890015 12 H 2.134829 4.883359 4.307017 5.006033 4.631935 13 H 1.089971 5.977092 2.460507 4.306603 5.295842 14 H 4.596218 2.026801 5.995940 4.901915 2.649527 15 S 4.844290 3.123649 5.980854 4.995175 3.243621 16 O 6.016545 3.994403 7.340673 6.386119 4.398857 17 H 4.857017 1.821891 4.770417 2.454547 1.082076 18 H 4.058523 3.677271 5.940895 5.600667 3.971578 19 O 4.899286 2.222132 5.571957 4.055583 2.183914 11 12 13 14 15 11 C 0.000000 12 H 2.664471 0.000000 13 H 4.585253 2.491855 0.000000 14 H 1.088629 3.715777 5.554595 0.000000 15 S 2.499471 4.354446 5.737969 2.591353 0.000000 16 O 3.158247 5.120056 6.843746 3.052427 1.425313 17 H 3.951984 5.579591 5.920458 3.666205 3.892641 18 H 1.081735 2.471636 4.779272 1.809371 2.974875 19 O 2.930032 4.920433 5.909996 2.751991 1.452818 16 17 18 19 16 O 0.000000 17 H 5.062461 0.000000 18 H 3.259242 5.031095 0.000000 19 O 2.607853 2.575907 3.771727 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976481 0.229269 -0.733118 2 6 0 2.141025 1.184202 -0.259605 3 6 0 0.928534 0.838112 0.478447 4 6 0 0.623479 -0.579940 0.694597 5 6 0 1.602176 -1.552705 0.210348 6 6 0 2.705155 -1.171759 -0.476773 7 1 0 -0.728274 1.636375 1.594795 8 1 0 3.875730 0.477287 -1.292899 9 1 0 2.342533 2.244933 -0.409629 10 6 0 0.069867 1.811281 0.886500 11 6 0 -0.554747 -0.988647 1.236430 12 1 0 1.418906 -2.598718 0.454272 13 1 0 3.432418 -1.899545 -0.836569 14 1 0 -1.174822 -0.325686 1.837348 15 16 0 -2.030819 -0.160931 -0.602987 16 8 0 -3.294748 -0.754223 -0.316621 17 1 0 0.164911 2.837184 0.555774 18 1 0 -0.809738 -2.032531 1.360673 19 8 0 -1.577801 1.206313 -0.412995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9154376 0.6698920 0.5799026 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 334.9525989957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007534 -0.003561 -0.003186 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.384360273108E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001164877 0.003630027 -0.001700263 2 6 -0.002572677 -0.002565293 0.004746459 3 6 0.001045933 0.004717906 -0.004620199 4 6 0.000978379 -0.003032575 -0.001003185 5 6 -0.004466417 -0.000871260 0.002751279 6 6 0.002579661 -0.002829775 -0.001571583 7 1 0.001944886 0.001489407 -0.000031347 8 1 0.000044772 0.000045423 -0.000222534 9 1 -0.000015371 -0.000016511 0.000414538 10 6 -0.004891160 -0.000738486 -0.000288278 11 6 -0.001396851 -0.000550754 -0.005896748 12 1 0.000439790 0.000162873 0.001228120 13 1 0.000083019 0.000003728 0.000094224 14 1 0.000620887 -0.002050221 0.002923685 15 16 0.000600242 0.011850676 -0.004742721 16 8 -0.004574485 0.001139213 -0.000695424 17 1 0.000434168 0.000447243 -0.002336740 18 1 0.000673789 0.001315311 0.001039731 19 8 0.007306558 -0.012146933 0.009910987 ------------------------------------------------------------------- Cartesian Forces: Max 0.012146933 RMS 0.003582079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014618247 RMS 0.002301343 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00772 0.00364 0.00749 0.01211 0.01423 Eigenvalues --- 0.01517 0.01733 0.02014 0.02583 0.02673 Eigenvalues --- 0.02861 0.03029 0.03061 0.03169 0.04296 Eigenvalues --- 0.04713 0.06802 0.08273 0.09587 0.10058 Eigenvalues --- 0.10441 0.10918 0.11033 0.11431 0.12451 Eigenvalues --- 0.13400 0.15607 0.15817 0.16432 0.17404 Eigenvalues --- 0.22522 0.24006 0.24712 0.25552 0.25754 Eigenvalues --- 0.26297 0.26402 0.27345 0.28109 0.28549 Eigenvalues --- 0.30214 0.38511 0.40492 0.45949 0.48774 Eigenvalues --- 0.52575 0.53757 0.59117 0.62953 0.71355 Eigenvalues --- 0.73692 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D38 D21 1 -0.61586 -0.33763 -0.31018 -0.26658 0.22510 D20 D18 D17 R19 A24 1 0.21530 0.20125 0.19145 0.16390 -0.14198 RFO step: Lambda0=6.072155540D-03 Lambda=-3.54939923D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.08807613 RMS(Int)= 0.00818744 Iteration 2 RMS(Cart)= 0.01345499 RMS(Int)= 0.00046229 Iteration 3 RMS(Cart)= 0.00004678 RMS(Int)= 0.00046140 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55923 -0.00293 0.00000 0.00173 0.00171 2.56094 R2 2.73991 0.00151 0.00000 -0.00268 -0.00276 2.73715 R3 2.05582 -0.00011 0.00000 -0.00067 -0.00067 2.05515 R4 2.76096 0.00217 0.00000 -0.00601 -0.00596 2.75501 R5 2.05994 -0.00004 0.00000 0.00073 0.00073 2.06068 R6 2.77130 0.00605 0.00000 -0.01366 -0.01358 2.75772 R7 2.57091 0.00127 0.00000 0.01197 0.01197 2.58289 R8 2.76354 0.00309 0.00000 -0.00538 -0.00536 2.75818 R9 2.56950 0.00082 0.00000 0.02620 0.02620 2.59569 R10 2.55904 -0.00325 0.00000 0.00345 0.00339 2.56243 R11 2.05905 -0.00012 0.00000 -0.00071 -0.00071 2.05834 R12 2.05975 -0.00003 0.00000 0.00045 0.00045 2.06020 R13 2.04344 0.00118 0.00000 0.00392 0.00392 2.04737 R14 2.04483 0.00011 0.00000 0.00198 0.00198 2.04681 R15 4.12700 0.00532 0.00000 -0.26244 -0.26244 3.86456 R16 2.05721 -0.00231 0.00000 0.00107 0.00107 2.05828 R17 2.04418 -0.00104 0.00000 -0.00065 -0.00065 2.04353 R18 2.69345 -0.00459 0.00000 0.00898 0.00898 2.70243 R19 2.74543 -0.01462 0.00000 0.02072 0.02072 2.76615 A1 2.09913 0.00081 0.00000 -0.00170 -0.00204 2.09709 A2 2.12831 -0.00051 0.00000 0.00078 0.00081 2.12912 A3 2.05551 -0.00029 0.00000 0.00143 0.00146 2.05697 A4 2.11946 0.00162 0.00000 -0.00013 -0.00034 2.11912 A5 2.12231 -0.00100 0.00000 -0.00094 -0.00097 2.12134 A6 2.04141 -0.00061 0.00000 0.00103 0.00100 2.04241 A7 2.06705 -0.00279 0.00000 0.00106 0.00062 2.06767 A8 2.10117 -0.00110 0.00000 0.00799 0.00753 2.10870 A9 2.11319 0.00385 0.00000 -0.01212 -0.01253 2.10065 A10 2.04338 -0.00033 0.00000 0.00656 0.00632 2.04970 A11 2.12896 0.00239 0.00000 -0.01591 -0.01607 2.11289 A12 2.10822 -0.00209 0.00000 0.00688 0.00668 2.11489 A13 2.12467 0.00042 0.00000 -0.00499 -0.00517 2.11951 A14 2.03967 -0.00013 0.00000 0.00170 0.00178 2.04144 A15 2.11840 -0.00028 0.00000 0.00305 0.00313 2.12153 A16 2.11059 0.00033 0.00000 0.00164 0.00130 2.11189 A17 2.05102 -0.00012 0.00000 -0.00038 -0.00030 2.05073 A18 2.12130 -0.00020 0.00000 -0.00082 -0.00074 2.12056 A19 2.14912 0.00112 0.00000 0.00611 0.00460 2.15372 A20 2.13067 0.00063 0.00000 -0.00443 -0.00459 2.12608 A21 1.67052 0.00171 0.00000 0.02553 0.02551 1.69603 A22 2.00246 -0.00179 0.00000 -0.00350 -0.00272 1.99974 A23 1.35726 -0.00032 0.00000 0.08392 0.08365 1.44091 A24 1.71836 -0.00067 0.00000 -0.07048 -0.07058 1.64778 A25 2.12996 0.00297 0.00000 -0.00444 -0.00581 2.12415 A26 2.14134 -0.00048 0.00000 -0.00435 -0.00571 2.13563 A27 1.97144 -0.00163 0.00000 -0.01768 -0.01916 1.95228 A28 2.26787 0.00157 0.00000 -0.03421 -0.03421 2.23366 A29 2.18189 -0.00381 0.00000 -0.05505 -0.05505 2.12684 D1 -0.03583 0.00066 0.00000 0.04954 0.04962 0.01379 D2 3.10384 0.00051 0.00000 0.02405 0.02410 3.12794 D3 3.12984 0.00025 0.00000 0.02381 0.02387 -3.12947 D4 -0.01368 0.00009 0.00000 -0.00169 -0.00164 -0.01532 D5 0.02643 -0.00022 0.00000 -0.00584 -0.00578 0.02064 D6 -3.09047 -0.00054 0.00000 -0.02602 -0.02600 -3.11647 D7 -3.13825 0.00018 0.00000 0.01883 0.01891 -3.11934 D8 0.02803 -0.00015 0.00000 -0.00135 -0.00131 0.02672 D9 -0.00572 -0.00037 0.00000 -0.04541 -0.04556 -0.05128 D10 -3.08397 0.00002 0.00000 0.00960 0.00977 -3.07420 D11 3.13771 -0.00022 0.00000 -0.02104 -0.02115 3.11656 D12 0.05947 0.00017 0.00000 0.03396 0.03418 0.09364 D13 0.05451 -0.00039 0.00000 -0.00026 -0.00035 0.05417 D14 -3.00975 0.00024 0.00000 0.03581 0.03554 -2.97422 D15 3.13230 -0.00097 0.00000 -0.05490 -0.05466 3.07765 D16 0.06804 -0.00034 0.00000 -0.01883 -0.01877 0.04926 D17 -2.92348 -0.00093 0.00000 0.08028 0.08041 -2.84307 D18 0.16890 -0.00211 0.00000 0.03286 0.03291 0.20181 D19 1.97908 -0.00162 0.00000 -0.03629 -0.03633 1.94275 D20 0.28316 -0.00028 0.00000 0.13625 0.13628 0.41944 D21 -2.90765 -0.00146 0.00000 0.08883 0.08879 -2.81887 D22 -1.09747 -0.00097 0.00000 0.01968 0.01955 -1.07793 D23 -0.06547 0.00077 0.00000 0.04317 0.04327 -0.02219 D24 3.04459 0.00091 0.00000 0.03493 0.03507 3.07966 D25 2.99977 0.00036 0.00000 0.00648 0.00628 3.00605 D26 -0.17335 0.00051 0.00000 -0.00176 -0.00193 -0.17528 D27 -0.37155 0.00142 0.00000 -0.16147 -0.16115 -0.53270 D28 3.09312 -0.00167 0.00000 -0.05543 -0.05559 3.03753 D29 2.85020 0.00198 0.00000 -0.12402 -0.12386 2.72634 D30 0.03168 -0.00111 0.00000 -0.01798 -0.01829 0.01339 D31 0.02609 -0.00049 0.00000 -0.04175 -0.04175 -0.01566 D32 -3.14120 -0.00015 0.00000 -0.02075 -0.02071 3.12127 D33 -3.08255 -0.00064 0.00000 -0.03311 -0.03314 -3.11569 D34 0.03334 -0.00030 0.00000 -0.01211 -0.01210 0.02125 D35 0.79151 -0.00030 0.00000 0.07879 0.08011 0.87162 D36 -1.35022 -0.00112 0.00000 0.07919 0.07694 -1.27328 D37 2.95003 0.00063 0.00000 0.06502 0.06596 3.01598 D38 2.06244 -0.00233 0.00000 -0.20844 -0.20844 1.85400 Item Value Threshold Converged? Maximum Force 0.014618 0.000450 NO RMS Force 0.002301 0.000300 NO Maximum Displacement 0.604378 0.001800 NO RMS Displacement 0.097298 0.001200 NO Predicted change in Energy= 1.568030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.202240 0.186002 0.372164 2 6 0 -2.270012 1.043277 -0.110093 3 6 0 -0.982427 0.567926 -0.601622 4 6 0 -0.684256 -0.857367 -0.505419 5 6 0 -1.731023 -1.729676 0.017739 6 6 0 -2.926245 -1.234939 0.424384 7 1 0 0.826900 1.163544 -1.623294 8 1 0 -4.169863 0.529223 0.730839 9 1 0 -2.458498 2.115574 -0.171408 10 6 0 -0.021229 1.448575 -1.012367 11 6 0 0.575849 -1.337049 -0.767657 12 1 0 -1.522413 -2.798660 0.030734 13 1 0 -3.715604 -1.887644 0.797805 14 1 0 1.236550 -0.849376 -1.483193 15 16 0 1.711671 -0.240017 0.893066 16 8 0 2.965273 -0.882152 0.645630 17 1 0 -0.100982 2.511512 -0.820118 18 1 0 0.844800 -2.372897 -0.612453 19 8 0 1.301219 1.112043 0.510804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355191 0.000000 3 C 2.453914 1.457886 0.000000 4 C 2.863393 2.506661 1.459323 0.000000 5 C 2.441295 2.827741 2.494590 1.459567 0.000000 6 C 1.448438 2.430345 2.842788 2.456341 1.355980 7 H 4.601241 3.448928 2.161537 2.759950 4.196032 8 H 1.087540 2.140293 3.454953 3.949737 3.399865 9 H 2.138193 1.090462 2.181532 3.478200 3.918028 10 C 3.691862 2.456702 1.366805 2.452340 3.753104 11 C 4.229993 3.767926 2.466724 1.373582 2.468331 12 H 3.441890 3.916531 3.467761 2.181418 1.089226 13 H 2.178238 3.391801 3.931728 3.456723 2.138229 14 H 4.921099 4.214678 2.776648 2.155365 3.440089 15 S 4.959774 4.301973 3.185127 2.842068 3.851938 16 O 6.265298 5.629085 4.386651 3.826825 4.813288 17 H 4.055532 2.713769 2.145277 3.433452 4.620251 18 H 4.888351 4.650232 3.462271 2.155528 2.728688 19 O 4.599774 3.625456 2.597806 2.975466 4.184850 6 7 8 9 10 6 C 0.000000 7 H 4.902225 0.000000 8 H 2.180085 5.559852 0.000000 9 H 3.435068 3.715935 2.501865 0.000000 10 C 4.207686 1.083420 4.592944 2.663152 0.000000 11 C 3.700818 2.654828 5.315096 4.635017 2.859387 12 H 2.137973 4.894297 4.309750 5.006677 4.623918 13 H 1.090209 5.983797 2.460098 4.306442 5.296743 14 H 4.595255 2.058953 6.002647 4.915800 2.661629 15 S 4.766529 3.014113 5.933843 4.906345 3.079767 16 O 5.906217 3.729012 7.273886 6.250696 4.135268 17 H 4.854564 1.822931 4.784426 2.476989 1.083123 18 H 4.073176 3.678116 5.947570 5.590409 3.938730 19 O 4.836036 2.186780 5.506436 3.950691 2.045036 11 12 13 14 15 11 C 0.000000 12 H 2.678887 0.000000 13 H 4.601130 2.495684 0.000000 14 H 1.089194 3.701831 5.550206 0.000000 15 S 2.291631 4.213024 5.672660 2.498734 0.000000 16 O 2.813122 4.918376 6.757832 2.742526 1.430063 17 H 3.907977 5.562585 5.919100 3.677531 3.713708 18 H 1.081389 2.489711 4.798082 1.797991 2.750860 19 O 2.856340 4.847367 5.852265 2.797745 1.463783 16 17 18 19 16 O 0.000000 17 H 4.802842 0.000000 18 H 2.881232 4.979466 0.000000 19 O 2.600782 2.386637 3.689829 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995788 0.263673 -0.599558 2 6 0 2.111967 1.196588 -0.169355 3 6 0 0.871172 0.818194 0.495983 4 6 0 0.561631 -0.601051 0.635818 5 6 0 1.555911 -1.556594 0.157611 6 6 0 2.712212 -1.145204 -0.418937 7 1 0 -0.839730 1.584639 1.571910 8 1 0 3.929149 0.535744 -1.086955 9 1 0 2.308175 2.263284 -0.282360 10 6 0 -0.047719 1.764264 0.854795 11 6 0 -0.671941 -1.017574 1.073467 12 1 0 1.343911 -2.612656 0.319485 13 1 0 3.463858 -1.857658 -0.759515 14 1 0 -1.265852 -0.420534 1.764232 15 16 0 -1.946082 -0.156575 -0.625597 16 8 0 -3.174940 -0.736055 -0.179290 17 1 0 0.017880 2.786457 0.502697 18 1 0 -0.956442 -2.060633 1.095568 19 8 0 -1.499782 1.230151 -0.482519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0036545 0.7057316 0.5999456 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 338.3035151327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.009479 0.010249 -0.001643 Ang= -1.61 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) = -0.283441214896E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572008 -0.001675578 0.000648344 2 6 0.001268856 -0.001264313 -0.000621275 3 6 -0.008039642 -0.008069338 0.001594406 4 6 -0.007308218 0.002184942 -0.000788637 5 6 0.000394540 0.001088480 -0.000854119 6 6 0.000092634 0.001231034 0.000016978 7 1 0.000591507 0.001062493 -0.002000833 8 1 -0.000042382 0.000127734 -0.000351491 9 1 0.000001950 -0.000043321 0.000571737 10 6 0.010470186 0.005050047 0.005003248 11 6 0.001911127 0.001271532 0.000715314 12 1 0.000118213 0.000129722 0.000943512 13 1 0.000077292 -0.000167677 0.000006923 14 1 0.000315590 -0.001506177 -0.000042345 15 16 0.000449942 0.000051235 -0.003009020 16 8 0.002774324 0.000557226 0.001749096 17 1 -0.000869239 0.001685638 -0.003290276 18 1 -0.000454567 -0.001015656 -0.000578784 19 8 -0.002324122 -0.000698023 0.000287222 ------------------------------------------------------------------- Cartesian Forces: Max 0.010470186 RMS 0.002712395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013146382 RMS 0.002552729 Search for a saddle point. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01969 0.00353 0.00755 0.01210 0.01377 Eigenvalues --- 0.01441 0.01729 0.02019 0.02542 0.02675 Eigenvalues --- 0.02851 0.03042 0.03060 0.03179 0.04557 Eigenvalues --- 0.04785 0.06755 0.08302 0.09617 0.10069 Eigenvalues --- 0.10603 0.10923 0.11033 0.11432 0.12506 Eigenvalues --- 0.13409 0.15609 0.15821 0.16431 0.17342 Eigenvalues --- 0.22686 0.24015 0.24713 0.25553 0.25752 Eigenvalues --- 0.26301 0.26402 0.27350 0.28110 0.28571 Eigenvalues --- 0.30264 0.38462 0.40502 0.45929 0.48781 Eigenvalues --- 0.52570 0.53742 0.59117 0.62933 0.71633 Eigenvalues --- 0.73682 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 -0.64788 -0.37117 -0.32372 0.24529 0.19901 D38 R19 D21 A23 D36 1 -0.17361 0.15577 0.15085 0.14349 0.10731 RFO step: Lambda0=9.627865523D-06 Lambda=-3.87035061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10178202 RMS(Int)= 0.00498995 Iteration 2 RMS(Cart)= 0.00847749 RMS(Int)= 0.00049455 Iteration 3 RMS(Cart)= 0.00006286 RMS(Int)= 0.00049309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56094 -0.00023 0.00000 -0.00742 -0.00732 2.55362 R2 2.73715 -0.00269 0.00000 0.00104 0.00106 2.73821 R3 2.05515 -0.00004 0.00000 0.00023 0.00023 2.05539 R4 2.75501 -0.00075 0.00000 0.00573 0.00582 2.76082 R5 2.06068 -0.00008 0.00000 0.00060 0.00060 2.06127 R6 2.75772 -0.00148 0.00000 0.00743 0.00742 2.76514 R7 2.58289 0.01315 0.00000 0.02024 0.02024 2.60313 R8 2.75818 -0.00098 0.00000 0.01317 0.01306 2.77124 R9 2.59569 0.00204 0.00000 -0.02126 -0.02126 2.57443 R10 2.56243 -0.00154 0.00000 -0.01136 -0.01144 2.55099 R11 2.05834 -0.00009 0.00000 -0.00017 -0.00017 2.05817 R12 2.06020 0.00005 0.00000 0.00011 0.00011 2.06031 R13 2.04737 0.00131 0.00000 0.00060 0.00060 2.04797 R14 2.04681 0.00113 0.00000 0.00586 0.00586 2.05266 R15 3.86456 -0.00013 0.00000 0.03809 0.03809 3.90265 R16 2.05828 -0.00046 0.00000 -0.01905 -0.01905 2.03923 R17 2.04353 0.00078 0.00000 0.00852 0.00852 2.05205 R18 2.70243 0.00188 0.00000 -0.01407 -0.01407 2.68836 R19 2.76615 0.00001 0.00000 -0.05731 -0.05731 2.70884 A1 2.09709 -0.00009 0.00000 0.00063 0.00028 2.09737 A2 2.12912 -0.00015 0.00000 -0.00420 -0.00411 2.12502 A3 2.05697 0.00023 0.00000 0.00353 0.00362 2.06060 A4 2.11912 0.00174 0.00000 0.01126 0.01100 2.13013 A5 2.12134 -0.00110 0.00000 -0.00955 -0.00948 2.11187 A6 2.04241 -0.00063 0.00000 -0.00136 -0.00128 2.04113 A7 2.06767 -0.00258 0.00000 -0.01152 -0.01223 2.05544 A8 2.10870 -0.00482 0.00000 -0.01767 -0.01788 2.09081 A9 2.10065 0.00741 0.00000 0.02373 0.02343 2.12408 A10 2.04970 0.00111 0.00000 -0.00168 -0.00243 2.04727 A11 2.11289 0.00206 0.00000 0.02583 0.02583 2.13872 A12 2.11489 -0.00321 0.00000 -0.02772 -0.02753 2.08737 A13 2.11951 0.00078 0.00000 0.00855 0.00782 2.12733 A14 2.04144 -0.00015 0.00000 -0.00134 -0.00111 2.04034 A15 2.12153 -0.00062 0.00000 -0.00635 -0.00613 2.11540 A16 2.11189 -0.00095 0.00000 -0.00543 -0.00598 2.10591 A17 2.05073 0.00066 0.00000 0.00486 0.00505 2.05577 A18 2.12056 0.00029 0.00000 0.00065 0.00084 2.12140 A19 2.15372 0.00346 0.00000 0.02974 0.02771 2.18143 A20 2.12608 -0.00267 0.00000 0.00890 0.00675 2.13283 A21 1.69603 0.00674 0.00000 0.02186 0.02122 1.71725 A22 1.99974 -0.00118 0.00000 -0.04874 -0.05104 1.94870 A23 1.44091 -0.00147 0.00000 0.03907 0.03827 1.47918 A24 1.64778 -0.00124 0.00000 0.04697 0.04665 1.69443 A25 2.12415 0.00191 0.00000 0.06525 0.06494 2.18909 A26 2.13563 -0.00155 0.00000 -0.01435 -0.01466 2.12097 A27 1.95228 -0.00072 0.00000 -0.03598 -0.03631 1.91598 A28 2.23366 -0.00150 0.00000 0.03784 0.03784 2.27149 A29 2.12684 0.00810 0.00000 -0.01508 -0.01508 2.11176 D1 0.01379 -0.00011 0.00000 0.04932 0.04914 0.06293 D2 3.12794 0.00023 0.00000 0.06490 0.06477 -3.09048 D3 -3.12947 -0.00006 0.00000 0.02857 0.02854 -3.10093 D4 -0.01532 0.00029 0.00000 0.04415 0.04416 0.02884 D5 0.02064 -0.00011 0.00000 -0.02933 -0.02937 -0.00873 D6 -3.11647 -0.00013 0.00000 -0.04902 -0.04889 3.11782 D7 -3.11934 -0.00016 0.00000 -0.00942 -0.00951 -3.12886 D8 0.02672 -0.00019 0.00000 -0.02911 -0.02903 -0.00231 D9 -0.05128 0.00044 0.00000 -0.00132 -0.00086 -0.05215 D10 -3.07420 -0.00023 0.00000 0.04942 0.04910 -3.02510 D11 3.11656 0.00012 0.00000 -0.01608 -0.01575 3.10081 D12 0.09364 -0.00055 0.00000 0.03465 0.03421 0.12785 D13 0.05417 -0.00048 0.00000 -0.06407 -0.06389 -0.00972 D14 -2.97422 0.00015 0.00000 -0.02684 -0.02608 -3.00030 D15 3.07765 -0.00067 0.00000 -0.11746 -0.11782 2.95983 D16 0.04926 -0.00003 0.00000 -0.08023 -0.08001 -0.03074 D17 -2.84307 0.00195 0.00000 -0.02119 -0.02124 -2.86431 D18 0.20181 -0.00322 0.00000 -0.15731 -0.15746 0.04435 D19 1.94275 -0.00095 0.00000 -0.08464 -0.08502 1.85773 D20 0.41944 0.00196 0.00000 0.03296 0.03330 0.45274 D21 -2.81887 -0.00321 0.00000 -0.10316 -0.10292 -2.92179 D22 -1.07793 -0.00094 0.00000 -0.03049 -0.03049 -1.10841 D23 -0.02219 0.00017 0.00000 0.08477 0.08480 0.06261 D24 3.07966 0.00060 0.00000 0.10859 0.10859 -3.09494 D25 3.00605 -0.00010 0.00000 0.05117 0.05176 3.05781 D26 -0.17528 0.00032 0.00000 0.07499 0.07555 -0.09973 D27 -0.53270 -0.00074 0.00000 -0.00428 -0.00431 -0.53701 D28 3.03753 0.00047 0.00000 -0.03893 -0.03905 2.99848 D29 2.72634 -0.00038 0.00000 0.03249 0.03261 2.75895 D30 0.01339 0.00083 0.00000 -0.00216 -0.00213 0.01126 D31 -0.01566 0.00007 0.00000 -0.03968 -0.03941 -0.05507 D32 3.12127 0.00009 0.00000 -0.01919 -0.01914 3.10214 D33 -3.11569 -0.00039 0.00000 -0.06473 -0.06434 3.10315 D34 0.02125 -0.00037 0.00000 -0.04423 -0.04407 -0.02282 D35 0.87162 0.00521 0.00000 0.16805 0.16793 1.03955 D36 -1.27328 0.00231 0.00000 0.13706 0.13737 -1.13591 D37 3.01598 0.00340 0.00000 0.19032 0.19013 -3.07707 D38 1.85400 0.00573 0.00000 -0.00230 -0.00230 1.85170 Item Value Threshold Converged? Maximum Force 0.013146 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.436907 0.001800 NO RMS Displacement 0.102484 0.001200 NO Predicted change in Energy=-2.372180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.211083 0.187556 0.343877 2 6 0 -2.261754 1.031335 -0.117494 3 6 0 -0.979787 0.551374 -0.628002 4 6 0 -0.716696 -0.886702 -0.566234 5 6 0 -1.759522 -1.736790 0.017223 6 6 0 -2.947523 -1.235409 0.416696 7 1 0 0.878998 1.228958 -1.560648 8 1 0 -4.178117 0.547116 0.688224 9 1 0 -2.428059 2.109236 -0.133864 10 6 0 0.006849 1.454233 -0.958071 11 6 0 0.500289 -1.422393 -0.862764 12 1 0 -1.538881 -2.800040 0.101086 13 1 0 -3.732543 -1.877933 0.816186 14 1 0 1.205555 -1.018080 -1.572426 15 16 0 1.824528 -0.171216 0.891989 16 8 0 3.149299 -0.650951 0.695334 17 1 0 -0.115983 2.523957 -0.814960 18 1 0 0.716768 -2.471847 -0.686811 19 8 0 1.265132 1.125493 0.646198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351315 0.000000 3 C 2.460812 1.460965 0.000000 4 C 2.864315 2.503485 1.463248 0.000000 5 C 2.432455 2.816540 2.501999 1.466479 0.000000 6 C 1.448998 2.427708 2.855866 2.462588 1.349928 7 H 4.630389 3.462090 2.187243 2.830391 4.271666 8 H 1.087664 2.134501 3.458581 3.951068 3.393533 9 H 2.129370 1.090778 2.183712 3.477263 3.906621 10 C 3.695217 2.456008 1.377516 2.481337 3.775433 11 C 4.221634 3.768963 2.478204 1.362331 2.445397 12 H 3.432336 3.905093 3.475073 2.186816 1.089135 13 H 2.182026 3.390991 3.945234 3.462507 2.133324 14 H 4.963111 4.282424 2.851463 2.173644 3.440234 15 S 5.078043 4.377543 3.270580 3.015983 4.007699 16 O 6.425035 5.724532 4.499573 4.073456 5.073008 17 H 4.047385 2.705312 2.161526 3.472077 4.641952 18 H 4.854148 4.633357 3.467222 2.140570 2.677309 19 O 4.583407 3.609849 2.644401 3.073526 4.211509 6 7 8 9 10 6 C 0.000000 7 H 4.962384 0.000000 8 H 2.182999 5.576445 0.000000 9 H 3.429229 3.707726 2.485709 0.000000 10 C 4.225219 1.083740 4.587710 2.652758 0.000000 11 C 3.682307 2.767693 5.307731 4.645311 2.920196 12 H 2.128838 4.984007 4.302761 4.994680 4.648649 13 H 1.090268 6.047183 2.468962 4.301371 5.313603 14 H 4.609978 2.270673 6.045188 5.005269 2.815432 15 S 4.912319 2.978245 6.048906 4.933288 3.060844 16 O 6.131106 3.711843 7.424718 6.277987 4.128018 17 H 4.864918 1.795288 4.761134 2.445728 1.086221 18 H 4.021633 3.806031 5.913100 5.584086 3.998959 19 O 4.834562 2.242760 5.474051 3.900757 2.065193 11 12 13 14 15 11 C 0.000000 12 H 2.642940 0.000000 13 H 4.576380 2.484713 0.000000 14 H 1.079115 3.675317 5.552443 0.000000 15 S 2.529468 4.341516 5.813748 2.678366 0.000000 16 O 3.168603 5.191411 6.991411 3.009262 1.422616 17 H 3.994465 5.586477 5.925941 3.855676 3.734062 18 H 1.085900 2.411730 4.733719 1.771064 3.002107 19 O 3.058377 4.854837 5.833199 3.085570 1.433455 16 17 18 19 16 O 0.000000 17 H 4.798238 0.000000 18 H 3.338143 5.066355 0.000000 19 O 2.590030 2.449114 3.875368 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010632 0.381819 -0.599865 2 6 0 2.086262 1.241392 -0.117448 3 6 0 0.878419 0.779607 0.562472 4 6 0 0.656556 -0.663902 0.652772 5 6 0 1.661769 -1.538507 0.040257 6 6 0 2.786704 -1.047641 -0.521774 7 1 0 -0.897375 1.494876 1.620289 8 1 0 3.925946 0.731316 -1.072162 9 1 0 2.218815 2.319985 -0.211590 10 6 0 -0.098199 1.685433 0.913538 11 6 0 -0.506499 -1.198786 1.118762 12 1 0 1.467900 -2.609782 0.071877 13 1 0 3.547504 -1.705063 -0.943275 14 1 0 -1.149050 -0.749046 1.859945 15 16 0 -2.040527 -0.139947 -0.591159 16 8 0 -3.322639 -0.630501 -0.217821 17 1 0 -0.024721 2.740652 0.666573 18 1 0 -0.705971 -2.264448 1.057508 19 8 0 -1.500920 1.186023 -0.517541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9897886 0.6685192 0.5775465 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 335.3887252636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.028702 -0.006486 -0.008764 Ang= -3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149848946103E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001203455 0.000216413 0.001250803 2 6 0.000618999 0.001775853 -0.001694295 3 6 0.010355893 0.008702629 0.000398474 4 6 0.003918941 0.001546678 0.003560065 5 6 0.001515460 -0.001088230 -0.000713329 6 6 -0.002053410 -0.000105006 0.000889800 7 1 -0.000289443 -0.002694759 0.002784219 8 1 -0.000122330 -0.000343782 0.000154640 9 1 0.000101737 0.000136307 -0.000785925 10 6 -0.012919899 -0.004509523 -0.006427456 11 6 0.000395808 -0.004751021 -0.004723757 12 1 0.000078138 -0.000246407 -0.000866958 13 1 -0.000108572 0.000371489 0.000043835 14 1 0.000952103 0.004812144 0.003694760 15 16 0.003694884 -0.008647557 0.001293916 16 8 -0.001877218 -0.001053542 -0.000864880 17 1 -0.000803130 -0.001499429 0.001338498 18 1 -0.000129933 0.001662358 0.001138018 19 8 -0.002124571 0.005715385 -0.000470428 ------------------------------------------------------------------- Cartesian Forces: Max 0.012919899 RMS 0.003509109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018010964 RMS 0.003858830 Search for a saddle point. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 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 --- -0.02506 0.00011 0.00264 0.01207 0.01435 Eigenvalues --- 0.01573 0.01707 0.02021 0.02633 0.02709 Eigenvalues --- 0.02986 0.03062 0.03139 0.03252 0.04414 Eigenvalues --- 0.04817 0.07804 0.08637 0.09720 0.10171 Eigenvalues --- 0.10583 0.10922 0.11036 0.11433 0.12385 Eigenvalues --- 0.13350 0.15597 0.15803 0.16380 0.17333 Eigenvalues --- 0.23567 0.24022 0.24714 0.25555 0.25772 Eigenvalues --- 0.26327 0.26441 0.27413 0.28113 0.29137 Eigenvalues --- 0.30303 0.38464 0.40895 0.46427 0.48797 Eigenvalues --- 0.52541 0.53728 0.59369 0.63165 0.73198 Eigenvalues --- 0.74569 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 -0.69330 -0.33840 -0.28907 0.22839 0.20849 R19 D24 A23 R9 D23 1 0.18657 0.12833 0.11844 0.10632 0.10592 RFO step: Lambda0=9.509457546D-06 Lambda=-4.17627429D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09340416 RMS(Int)= 0.00207660 Iteration 2 RMS(Cart)= 0.00343809 RMS(Int)= 0.00046326 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00046326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55362 0.00237 0.00000 0.00420 0.00423 2.55785 R2 2.73821 0.00225 0.00000 0.00130 0.00127 2.73948 R3 2.05539 0.00004 0.00000 0.00019 0.00019 2.05557 R4 2.76082 -0.00060 0.00000 -0.00267 -0.00263 2.75820 R5 2.06127 0.00013 0.00000 0.00027 0.00027 2.06154 R6 2.76514 -0.00347 0.00000 -0.00292 -0.00289 2.76225 R7 2.60313 -0.01801 0.00000 -0.02869 -0.02869 2.57444 R8 2.77124 0.00004 0.00000 -0.00952 -0.00953 2.76171 R9 2.57443 0.00039 0.00000 0.01733 0.01733 2.59176 R10 2.55099 0.00368 0.00000 0.00787 0.00781 2.55880 R11 2.05817 0.00019 0.00000 -0.00002 -0.00002 2.05815 R12 2.06031 -0.00012 0.00000 -0.00067 -0.00067 2.05964 R13 2.04797 -0.00122 0.00000 0.00190 0.00190 2.04987 R14 2.05266 -0.00121 0.00000 -0.00577 -0.00577 2.04689 R15 3.90265 0.00042 0.00000 0.05669 0.05669 3.95934 R16 2.03923 0.00000 0.00000 0.01147 0.01147 2.05070 R17 2.05205 -0.00145 0.00000 -0.00692 -0.00692 2.04513 R18 2.68836 -0.00127 0.00000 0.00628 0.00628 2.69464 R19 2.70884 0.00956 0.00000 0.05114 0.05114 2.75998 A1 2.09737 -0.00025 0.00000 0.00138 0.00131 2.09868 A2 2.12502 0.00053 0.00000 0.00256 0.00257 2.12759 A3 2.06060 -0.00027 0.00000 -0.00374 -0.00373 2.05687 A4 2.13013 -0.00228 0.00000 -0.00625 -0.00629 2.12384 A5 2.11187 0.00157 0.00000 0.00583 0.00583 2.11770 A6 2.04113 0.00071 0.00000 0.00036 0.00037 2.04150 A7 2.05544 0.00350 0.00000 0.00190 0.00138 2.05682 A8 2.09081 0.00815 0.00000 0.02941 0.02902 2.11984 A9 2.12408 -0.01168 0.00000 -0.02249 -0.02310 2.10098 A10 2.04727 0.00023 0.00000 0.00773 0.00756 2.05483 A11 2.13872 -0.00579 0.00000 -0.02114 -0.02118 2.11754 A12 2.08737 0.00551 0.00000 0.01659 0.01653 2.10390 A13 2.12733 -0.00148 0.00000 -0.00938 -0.00970 2.11763 A14 2.04034 0.00034 0.00000 0.00480 0.00465 2.04499 A15 2.11540 0.00115 0.00000 0.00510 0.00495 2.12036 A16 2.10591 0.00030 0.00000 0.00229 0.00209 2.10801 A17 2.05577 -0.00053 0.00000 -0.00361 -0.00357 2.05220 A18 2.12140 0.00022 0.00000 0.00110 0.00114 2.12254 A19 2.18143 -0.00344 0.00000 -0.01033 -0.01196 2.16947 A20 2.13283 0.00260 0.00000 0.01635 0.01696 2.14979 A21 1.71725 -0.01151 0.00000 -0.06733 -0.06746 1.64979 A22 1.94870 0.00184 0.00000 -0.00026 0.00027 1.94897 A23 1.47918 0.00017 0.00000 -0.04408 -0.04492 1.43426 A24 1.69443 0.00770 0.00000 0.09084 0.09098 1.78541 A25 2.18909 -0.00244 0.00000 -0.03950 -0.03955 2.14954 A26 2.12097 0.00156 0.00000 0.01372 0.01367 2.13464 A27 1.91598 0.00232 0.00000 0.03478 0.03472 1.95070 A28 2.27149 0.00314 0.00000 -0.00626 -0.00626 2.26524 A29 2.11176 -0.00957 0.00000 0.00610 0.00610 2.11786 D1 0.06293 -0.00016 0.00000 0.02197 0.02173 0.08466 D2 -3.09048 -0.00063 0.00000 0.01527 0.01483 -3.07564 D3 -3.10093 0.00022 0.00000 0.03297 0.03301 -3.06792 D4 0.02884 -0.00024 0.00000 0.02627 0.02611 0.05496 D5 -0.00873 0.00058 0.00000 -0.02164 -0.02151 -0.03023 D6 3.11782 0.00027 0.00000 -0.03830 -0.03809 3.07974 D7 -3.12886 0.00020 0.00000 -0.03232 -0.03241 3.12191 D8 -0.00231 -0.00011 0.00000 -0.04897 -0.04899 -0.05130 D9 -0.05215 -0.00094 0.00000 0.01408 0.01405 -0.03809 D10 -3.02510 0.00041 0.00000 -0.04101 -0.04192 -3.06702 D11 3.10081 -0.00050 0.00000 0.02048 0.02062 3.12143 D12 0.12785 0.00085 0.00000 -0.03460 -0.03535 0.09251 D13 -0.00972 0.00142 0.00000 -0.04896 -0.04904 -0.05876 D14 -3.00030 0.00121 0.00000 -0.07488 -0.07457 -3.07486 D15 2.95983 0.00211 0.00000 0.01260 0.01161 2.97143 D16 -0.03074 0.00190 0.00000 -0.01333 -0.01392 -0.04467 D17 -2.86431 -0.00220 0.00000 -0.01576 -0.01539 -2.87970 D18 0.04435 0.00380 0.00000 0.01705 0.01704 0.06139 D19 1.85773 0.00612 0.00000 0.08688 0.08648 1.94420 D20 0.45274 -0.00240 0.00000 -0.07576 -0.07536 0.37738 D21 -2.92179 0.00360 0.00000 -0.04295 -0.04293 -2.96472 D22 -1.10841 0.00592 0.00000 0.02689 0.02651 -1.08190 D23 0.06261 -0.00100 0.00000 0.05105 0.05079 0.11340 D24 -3.09494 -0.00059 0.00000 0.08850 0.08841 -3.00653 D25 3.05781 -0.00180 0.00000 0.07278 0.07271 3.13052 D26 -0.09973 -0.00140 0.00000 0.11023 0.11033 0.01060 D27 -0.53701 0.00429 0.00000 0.07525 0.07511 -0.46190 D28 2.99848 -0.00100 0.00000 0.03757 0.03742 3.03590 D29 2.75895 0.00454 0.00000 0.04958 0.04974 2.80869 D30 0.01126 -0.00074 0.00000 0.01191 0.01205 0.02330 D31 -0.05507 0.00000 0.00000 -0.01600 -0.01577 -0.07084 D32 3.10214 0.00032 0.00000 0.00134 0.00153 3.10366 D33 3.10315 -0.00041 0.00000 -0.05503 -0.05501 3.04815 D34 -0.02282 -0.00008 0.00000 -0.03770 -0.03771 -0.06053 D35 1.03955 -0.00375 0.00000 0.03600 0.03819 1.07774 D36 -1.13591 -0.00041 0.00000 0.05090 0.04877 -1.08714 D37 -3.07707 -0.00190 0.00000 0.06003 0.05997 -3.01711 D38 1.85170 -0.00318 0.00000 -0.06592 -0.06592 1.78578 Item Value Threshold Converged? Maximum Force 0.018011 0.000450 NO RMS Force 0.003859 0.000300 NO Maximum Displacement 0.339371 0.001800 NO RMS Displacement 0.093496 0.001200 NO Predicted change in Energy=-2.327502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232314 0.182180 0.307371 2 6 0 -2.288803 1.046198 -0.134633 3 6 0 -0.982715 0.585393 -0.595235 4 6 0 -0.698671 -0.846535 -0.520899 5 6 0 -1.712876 -1.710790 0.079305 6 6 0 -2.928118 -1.229629 0.433067 7 1 0 0.882028 1.192554 -1.518448 8 1 0 -4.229538 0.514060 0.587776 9 1 0 -2.478411 2.119623 -0.178403 10 6 0 -0.006359 1.463482 -0.958058 11 6 0 0.531652 -1.348038 -0.861222 12 1 0 -1.442033 -2.752038 0.248552 13 1 0 -3.700048 -1.877132 0.848737 14 1 0 1.199117 -0.857903 -1.562566 15 16 0 1.774792 -0.326709 0.866556 16 8 0 3.082035 -0.830538 0.600888 17 1 0 -0.115355 2.538038 -0.876211 18 1 0 0.790352 -2.389631 -0.721972 19 8 0 1.232736 1.015311 0.670934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353554 0.000000 3 C 2.457229 1.459575 0.000000 4 C 2.857207 2.502031 1.461720 0.000000 5 C 2.438041 2.824614 2.502119 1.461436 0.000000 6 C 1.449669 2.431130 2.852421 2.455045 1.354060 7 H 4.613273 3.462735 2.167541 2.766152 4.209008 8 H 1.087762 2.138106 3.456365 3.943019 3.397365 9 H 2.134955 1.090921 2.182823 3.476042 3.914655 10 C 3.694567 2.462053 1.362333 2.450832 3.750243 11 C 4.227838 3.770313 2.470265 1.371502 2.460505 12 H 3.437762 3.910300 3.472952 2.185311 1.089127 13 H 2.180050 3.391826 3.941190 3.456341 2.137416 14 H 4.920978 4.222580 2.789126 2.164902 3.450052 15 S 5.063869 4.404549 3.251555 2.883274 3.833963 16 O 6.401778 5.736639 4.467412 3.943653 4.902863 17 H 4.082446 2.738503 2.155013 3.452801 4.638710 18 H 4.884220 4.650923 3.465631 2.153780 2.714594 19 O 4.556639 3.612634 2.587709 2.935518 4.056881 6 7 8 9 10 6 C 0.000000 7 H 4.918597 0.000000 8 H 2.181302 5.569977 0.000000 9 H 3.434184 3.734666 2.496259 0.000000 10 C 4.210077 1.084745 4.596329 2.673840 0.000000 11 C 3.695837 2.647511 5.313749 4.642347 2.864171 12 H 2.135469 4.907479 4.307279 4.998945 4.613857 13 H 1.089916 6.001830 2.462978 4.303657 5.297881 14 H 4.599435 2.075298 5.998045 4.930089 2.684666 15 S 4.808383 2.965372 6.069315 5.016594 3.115525 16 O 6.025727 3.663948 7.434192 6.342658 4.151026 17 H 4.880692 1.793758 4.813132 2.499208 1.083166 18 H 4.062849 3.670808 5.945263 5.595860 3.941696 19 O 4.733819 2.224366 5.485854 3.964024 2.095191 11 12 13 14 15 11 C 0.000000 12 H 2.664253 0.000000 13 H 4.594690 2.494858 0.000000 14 H 1.085185 3.720695 5.554730 0.000000 15 S 2.360874 4.075796 5.690167 2.552293 0.000000 16 O 2.984967 4.927829 6.866836 2.868216 1.425941 17 H 3.939597 5.568668 5.942995 3.705581 3.849242 18 H 1.082235 2.461056 4.784712 1.794403 2.783557 19 O 2.902488 4.639581 5.721031 2.915233 1.460517 16 17 18 19 16 O 0.000000 17 H 4.873646 0.000000 18 H 3.071244 5.012586 0.000000 19 O 2.613805 2.555328 3.705337 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.045989 0.233359 -0.540330 2 6 0 2.163778 1.181194 -0.146094 3 6 0 0.895952 0.832499 0.487459 4 6 0 0.577976 -0.585642 0.643640 5 6 0 1.516224 -1.558265 0.087323 6 6 0 2.703690 -1.171442 -0.435909 7 1 0 -0.864975 1.623828 1.472938 8 1 0 4.020066 0.489876 -0.950936 9 1 0 2.377840 2.243361 -0.272931 10 6 0 -0.025862 1.784188 0.804473 11 6 0 -0.626128 -0.993992 1.157841 12 1 0 1.210539 -2.603599 0.092915 13 1 0 3.421743 -1.895745 -0.820229 14 1 0 -1.217387 -0.388624 1.837229 15 16 0 -2.000305 -0.185956 -0.583549 16 8 0 -3.287812 -0.604608 -0.135929 17 1 0 0.096567 2.832427 0.560636 18 1 0 -0.917009 -2.035844 1.192001 19 8 0 -1.416216 1.151885 -0.629728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0331070 0.6863244 0.5898406 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 337.2125613845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999170 0.037452 0.004532 0.015354 Ang= 4.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.276343133055E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251921 -0.000542114 -0.000652324 2 6 -0.000222062 0.000898337 -0.000910094 3 6 -0.004561061 -0.004785076 0.001231581 4 6 0.002966740 -0.001697461 0.000135761 5 6 0.000124530 0.000994515 0.001803484 6 6 0.000576499 0.000432540 0.000811287 7 1 0.000440897 -0.000831331 0.001050089 8 1 0.000338914 0.000151980 0.000900448 9 1 -0.000089127 -0.000187477 -0.000557792 10 6 0.002451358 0.005821296 -0.005869610 11 6 0.000083392 -0.000539629 0.002106140 12 1 -0.000921760 -0.000511248 -0.002490335 13 1 -0.000091167 -0.000078701 -0.000202442 14 1 -0.000445360 -0.000091287 0.000198890 15 16 -0.004453616 0.008136229 0.000625796 16 8 -0.000070354 0.000395465 -0.000875494 17 1 -0.000691565 -0.000002546 0.002689883 18 1 -0.001022122 -0.000426910 -0.001107164 19 8 0.005837786 -0.007136581 0.001111897 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136229 RMS 0.002437193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009551955 RMS 0.001753404 Search for a saddle point. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 15 18 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 --- -0.01747 0.00199 0.00577 0.01218 0.01426 Eigenvalues --- 0.01629 0.01780 0.02052 0.02654 0.02727 Eigenvalues --- 0.02839 0.03069 0.03098 0.03201 0.04505 Eigenvalues --- 0.04861 0.07851 0.08542 0.09708 0.10126 Eigenvalues --- 0.10518 0.10920 0.11027 0.11430 0.12440 Eigenvalues --- 0.13454 0.15621 0.15834 0.16450 0.17610 Eigenvalues --- 0.23978 0.24076 0.24716 0.25555 0.25771 Eigenvalues --- 0.26343 0.26471 0.27466 0.28112 0.29666 Eigenvalues --- 0.30303 0.38699 0.41200 0.46653 0.48828 Eigenvalues --- 0.52537 0.53766 0.59664 0.63325 0.73178 Eigenvalues --- 0.74981 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 0.69808 0.34750 0.29779 -0.25946 -0.21900 R19 A23 D21 D38 R9 1 -0.15403 -0.15261 -0.13667 0.12292 -0.09926 RFO step: Lambda0=4.140253633D-04 Lambda=-1.97442709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07363778 RMS(Int)= 0.00255055 Iteration 2 RMS(Cart)= 0.00323440 RMS(Int)= 0.00039771 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00039770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55785 -0.00023 0.00000 0.00376 0.00395 2.56179 R2 2.73948 -0.00068 0.00000 -0.00412 -0.00394 2.73554 R3 2.05557 -0.00003 0.00000 -0.00049 -0.00049 2.05508 R4 2.75820 0.00012 0.00000 -0.00484 -0.00483 2.75337 R5 2.06154 -0.00015 0.00000 -0.00038 -0.00038 2.06116 R6 2.76225 0.00289 0.00000 -0.00916 -0.00934 2.75291 R7 2.57444 0.00697 0.00000 0.01678 0.01678 2.59121 R8 2.76171 0.00012 0.00000 -0.00396 -0.00415 2.75757 R9 2.59176 -0.00115 0.00000 0.00923 0.00923 2.60099 R10 2.55880 -0.00036 0.00000 0.00343 0.00343 2.56223 R11 2.05815 -0.00013 0.00000 0.00011 0.00011 2.05826 R12 2.05964 0.00003 0.00000 0.00032 0.00032 2.05996 R13 2.04987 0.00003 0.00000 0.00071 0.00071 2.05058 R14 2.04689 0.00027 0.00000 0.00108 0.00108 2.04797 R15 3.95934 0.00115 0.00000 -0.08593 -0.08593 3.87340 R16 2.05070 -0.00044 0.00000 0.00080 0.00080 2.05150 R17 2.04513 0.00002 0.00000 -0.00077 -0.00077 2.04436 R18 2.69464 -0.00004 0.00000 0.00336 0.00336 2.69800 R19 2.75998 -0.00955 0.00000 0.00945 0.00945 2.76942 A1 2.09868 -0.00002 0.00000 -0.00100 -0.00154 2.09714 A2 2.12759 -0.00001 0.00000 0.00009 0.00035 2.12794 A3 2.05687 0.00003 0.00000 0.00089 0.00115 2.05802 A4 2.12384 0.00039 0.00000 -0.00076 -0.00146 2.12238 A5 2.11770 -0.00010 0.00000 0.00074 0.00110 2.11879 A6 2.04150 -0.00029 0.00000 0.00004 0.00040 2.04190 A7 2.05682 -0.00014 0.00000 0.00732 0.00593 2.06275 A8 2.11984 -0.00410 0.00000 -0.00869 -0.00841 2.11143 A9 2.10098 0.00428 0.00000 -0.00291 -0.00264 2.09834 A10 2.05483 -0.00128 0.00000 0.00109 -0.00020 2.05463 A11 2.11754 0.00344 0.00000 -0.00614 -0.00551 2.11203 A12 2.10390 -0.00208 0.00000 0.00459 0.00524 2.10914 A13 2.11763 0.00090 0.00000 0.00290 0.00133 2.11896 A14 2.04499 -0.00050 0.00000 -0.00223 -0.00216 2.04283 A15 2.12036 -0.00039 0.00000 0.00042 0.00049 2.12085 A16 2.10801 0.00025 0.00000 0.00227 0.00140 2.10940 A17 2.05220 -0.00007 0.00000 0.00015 0.00038 2.05258 A18 2.12254 -0.00016 0.00000 -0.00156 -0.00133 2.12121 A19 2.16947 -0.00011 0.00000 -0.01228 -0.01290 2.15658 A20 2.14979 -0.00119 0.00000 -0.00330 -0.00349 2.14630 A21 1.64979 0.00389 0.00000 0.02802 0.02819 1.67798 A22 1.94897 0.00139 0.00000 0.01949 0.02008 1.96905 A23 1.43426 -0.00160 0.00000 0.04119 0.04159 1.47585 A24 1.78541 -0.00311 0.00000 -0.09415 -0.09428 1.69113 A25 2.14954 -0.00003 0.00000 -0.01069 -0.01122 2.13832 A26 2.13464 -0.00081 0.00000 -0.00662 -0.00715 2.12749 A27 1.95070 0.00042 0.00000 0.00009 -0.00048 1.95022 A28 2.26524 -0.00168 0.00000 -0.01483 -0.01483 2.25040 A29 2.11786 0.00001 0.00000 -0.00673 -0.00673 2.11112 D1 0.08466 -0.00078 0.00000 -0.06359 -0.06361 0.02105 D2 -3.07564 -0.00059 0.00000 -0.06166 -0.06168 -3.13732 D3 -3.06792 -0.00064 0.00000 -0.06678 -0.06678 -3.13470 D4 0.05496 -0.00046 0.00000 -0.06486 -0.06485 -0.00989 D5 -0.03023 0.00014 0.00000 0.04856 0.04856 0.01833 D6 3.07974 0.00075 0.00000 0.07927 0.07933 -3.12412 D7 3.12191 0.00001 0.00000 0.05163 0.05161 -3.10966 D8 -0.05130 0.00062 0.00000 0.08234 0.08237 0.03107 D9 -0.03809 0.00053 0.00000 -0.01013 -0.01013 -0.04823 D10 -3.06702 -0.00023 0.00000 0.03329 0.03331 -3.03371 D11 3.12143 0.00035 0.00000 -0.01198 -0.01199 3.10944 D12 0.09251 -0.00041 0.00000 0.03144 0.03145 0.12395 D13 -0.05876 0.00038 0.00000 0.09547 0.09558 0.03682 D14 -3.07486 -0.00024 0.00000 0.09925 0.09935 -2.97551 D15 2.97143 0.00057 0.00000 0.05214 0.05208 3.02352 D16 -0.04467 -0.00005 0.00000 0.05593 0.05586 0.01119 D17 -2.87970 -0.00007 0.00000 0.01127 0.01114 -2.86856 D18 0.06139 0.00063 0.00000 0.03929 0.03931 0.10070 D19 1.94420 -0.00077 0.00000 -0.05755 -0.05732 1.88688 D20 0.37738 -0.00055 0.00000 0.05513 0.05493 0.43231 D21 -2.96472 0.00015 0.00000 0.08316 0.08309 -2.88162 D22 -1.08190 -0.00125 0.00000 -0.01368 -0.01354 -1.09544 D23 0.11340 -0.00097 0.00000 -0.11306 -0.11302 0.00037 D24 -3.00653 -0.00176 0.00000 -0.16975 -0.16967 3.10698 D25 3.13052 0.00006 0.00000 -0.11762 -0.11760 3.01292 D26 0.01060 -0.00073 0.00000 -0.17432 -0.17425 -0.16365 D27 -0.46190 0.00023 0.00000 -0.06547 -0.06545 -0.52735 D28 3.03590 0.00166 0.00000 -0.00399 -0.00415 3.03176 D29 2.80869 -0.00048 0.00000 -0.06130 -0.06114 2.74754 D30 0.02330 0.00095 0.00000 0.00018 0.00016 0.02347 D31 -0.07084 0.00067 0.00000 0.04210 0.04215 -0.02870 D32 3.10366 0.00004 0.00000 0.01010 0.01013 3.11379 D33 3.04815 0.00150 0.00000 0.10122 0.10130 -3.13374 D34 -0.06053 0.00086 0.00000 0.06922 0.06928 0.00875 D35 1.07774 -0.00075 0.00000 -0.05056 -0.05010 1.02764 D36 -1.08714 -0.00019 0.00000 -0.03513 -0.03636 -1.12350 D37 -3.01711 -0.00153 0.00000 -0.06869 -0.06794 -3.08504 D38 1.78578 -0.00151 0.00000 0.00148 0.00148 1.78726 Item Value Threshold Converged? Maximum Force 0.009552 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.362246 0.001800 NO RMS Displacement 0.073720 0.001200 NO Predicted change in Energy=-9.670365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.206506 0.187482 0.364080 2 6 0 -2.272044 1.040147 -0.123272 3 6 0 -0.987703 0.563136 -0.619088 4 6 0 -0.699440 -0.861649 -0.523734 5 6 0 -1.738327 -1.729397 0.021346 6 6 0 -2.933129 -1.232685 0.426463 7 1 0 0.858910 1.161259 -1.586136 8 1 0 -4.169189 0.537198 0.729600 9 1 0 -2.455059 2.114115 -0.175837 10 6 0 -0.004264 1.442938 -0.991932 11 6 0 0.559414 -1.349866 -0.790886 12 1 0 -1.523875 -2.796670 0.056859 13 1 0 -3.720072 -1.882165 0.810105 14 1 0 1.230903 -0.875650 -1.499948 15 16 0 1.743020 -0.256631 0.878376 16 8 0 3.041789 -0.788015 0.615286 17 1 0 -0.089016 2.514724 -0.855614 18 1 0 0.816103 -2.388219 -0.628762 19 8 0 1.225955 1.087847 0.608634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355642 0.000000 3 C 2.455772 1.457019 0.000000 4 C 2.859067 2.500056 1.456778 0.000000 5 C 2.438738 2.824207 2.495857 1.459241 0.000000 6 C 1.447585 2.430022 2.846548 2.455587 1.355875 7 H 4.612937 3.457964 2.168620 2.765738 4.205416 8 H 1.087504 2.139977 3.455645 3.945475 3.398259 9 H 2.137311 1.090718 2.180628 3.472521 3.914738 10 C 3.697200 2.461634 1.371210 2.452264 3.754653 11 C 4.228420 3.764974 2.466306 1.376387 2.466450 12 H 3.439592 3.913230 3.468816 2.181992 1.089184 13 H 2.178562 3.392327 3.935471 3.456124 2.138409 14 H 4.929041 4.223288 2.787155 2.163196 3.443769 15 S 4.995952 4.336551 3.220445 2.880550 3.875992 16 O 6.328972 5.667845 4.425619 3.911468 4.908000 17 H 4.077063 2.734285 2.161545 3.447123 4.637008 18 H 4.878663 4.641752 3.458946 2.153675 2.716946 19 O 4.529588 3.574068 2.585131 2.964783 4.131433 6 7 8 9 10 6 C 0.000000 7 H 4.915392 0.000000 8 H 2.179959 5.570804 0.000000 9 H 3.434005 3.725489 2.498945 0.000000 10 C 4.212963 1.085122 4.596807 2.668873 0.000000 11 C 3.700477 2.651012 5.313433 4.632979 2.856205 12 H 2.137441 4.903295 4.308705 5.003705 4.624225 13 H 1.090084 5.997622 2.462012 4.306112 5.301969 14 H 4.601924 2.072391 6.010658 4.927299 2.675737 15 S 4.798258 2.977563 5.967119 4.935146 3.072391 16 O 5.994417 3.662088 7.332629 6.266065 4.103504 17 H 4.876041 1.806680 4.803261 2.494141 1.083739 18 H 4.062696 3.676573 5.937705 5.583605 3.934801 19 O 4.766134 2.226460 5.424520 3.901087 2.049717 11 12 13 14 15 11 C 0.000000 12 H 2.674324 0.000000 13 H 4.600056 2.495391 0.000000 14 H 1.085609 3.701726 5.555319 0.000000 15 S 2.320026 4.218921 5.700210 2.510353 0.000000 16 O 2.907779 5.019146 6.852582 2.785893 1.427721 17 H 3.919146 5.576947 5.940692 3.694859 3.747464 18 H 1.081827 2.472328 4.785740 1.794126 2.770254 19 O 2.888837 4.791189 5.772759 2.881225 1.465516 16 17 18 19 16 O 0.000000 17 H 4.782633 0.000000 18 H 3.010313 4.990947 0.000000 19 O 2.610777 2.430874 3.712433 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.002178 0.286489 -0.590999 2 6 0 2.113504 1.204694 -0.138316 3 6 0 0.878503 0.809199 0.525959 4 6 0 0.584483 -0.612877 0.641948 5 6 0 1.572091 -1.554591 0.125044 6 6 0 2.725895 -1.126899 -0.444352 7 1 0 -0.876104 1.546542 1.565475 8 1 0 3.928428 0.575962 -1.081847 9 1 0 2.299286 2.274479 -0.241810 10 6 0 -0.069104 1.740011 0.866325 11 6 0 -0.645319 -1.049325 1.079599 12 1 0 1.356495 -2.615205 0.247269 13 1 0 3.476570 -1.828690 -0.808028 14 1 0 -1.252055 -0.480426 1.777289 15 16 0 -1.972947 -0.168938 -0.607068 16 8 0 -3.242820 -0.648299 -0.164326 17 1 0 0.002116 2.784222 0.585182 18 1 0 -0.914204 -2.097201 1.076730 19 8 0 -1.435527 1.193688 -0.560475 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0215875 0.6952536 0.5957842 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 337.7945406624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.013346 0.001193 -0.006558 Ang= -1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.366093865989E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000929992 -0.000685759 0.000668947 2 6 0.000051392 -0.000162313 -0.001020580 3 6 -0.002949002 -0.003021685 0.002322464 4 6 -0.000391059 0.000246975 0.000001641 5 6 -0.000277197 0.000648387 -0.001393350 6 6 0.000246033 0.000702881 -0.000020921 7 1 0.000110991 -0.000091077 0.000003529 8 1 -0.000153347 0.000077571 -0.000510963 9 1 -0.000059860 -0.000089336 0.000216119 10 6 0.005661078 0.003171580 0.001774686 11 6 0.001087842 0.000776643 0.002528390 12 1 0.000032306 0.000143035 0.000542857 13 1 0.000109255 -0.000103668 0.000124383 14 1 -0.000013287 -0.000489806 -0.000590151 15 16 -0.004393783 0.003362160 -0.000899393 16 8 0.001456732 0.000353745 -0.000387364 17 1 -0.001503109 -0.000009721 0.000002627 18 1 -0.000458124 -0.000628445 -0.000624037 19 8 0.000513145 -0.004201169 -0.002738884 ------------------------------------------------------------------- Cartesian Forces: Max 0.005661078 RMS 0.001603251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004682099 RMS 0.001110281 Search for a saddle point. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03675 0.00489 0.00876 0.01233 0.01368 Eigenvalues --- 0.01491 0.01991 0.02217 0.02547 0.02713 Eigenvalues --- 0.02758 0.03080 0.03092 0.03209 0.04411 Eigenvalues --- 0.04898 0.07950 0.08113 0.09735 0.10136 Eigenvalues --- 0.10480 0.10923 0.11035 0.11429 0.12430 Eigenvalues --- 0.13466 0.15602 0.15809 0.16416 0.17482 Eigenvalues --- 0.23889 0.24021 0.24720 0.25558 0.25780 Eigenvalues --- 0.26339 0.26465 0.27466 0.28116 0.29885 Eigenvalues --- 0.30121 0.38667 0.41502 0.46734 0.48844 Eigenvalues --- 0.52563 0.53780 0.59918 0.63480 0.73198 Eigenvalues --- 0.74995 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D38 D20 1 -0.70161 -0.32211 -0.29859 -0.24295 0.18535 D17 R19 A23 D36 R9 1 0.14713 0.13370 0.13233 0.12964 0.10747 RFO step: Lambda0=4.270062927D-04 Lambda=-6.29784164D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02510199 RMS(Int)= 0.00038189 Iteration 2 RMS(Cart)= 0.00082367 RMS(Int)= 0.00012976 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00012976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56179 -0.00061 0.00000 -0.00244 -0.00244 2.55935 R2 2.73554 -0.00109 0.00000 0.00040 0.00037 2.73590 R3 2.05508 -0.00001 0.00000 0.00026 0.00026 2.05534 R4 2.75337 -0.00063 0.00000 0.00218 0.00220 2.75557 R5 2.06116 -0.00009 0.00000 -0.00032 -0.00032 2.06084 R6 2.75291 -0.00007 0.00000 0.00619 0.00622 2.75914 R7 2.59121 0.00359 0.00000 0.00175 0.00175 2.59296 R8 2.75757 -0.00071 0.00000 0.00346 0.00347 2.76103 R9 2.60099 0.00043 0.00000 -0.01100 -0.01100 2.59000 R10 2.56223 -0.00066 0.00000 -0.00296 -0.00299 2.55925 R11 2.05826 -0.00012 0.00000 -0.00011 -0.00011 2.05815 R12 2.05996 0.00003 0.00000 0.00016 0.00016 2.06012 R13 2.05058 0.00011 0.00000 -0.00151 -0.00151 2.04908 R14 2.04797 0.00011 0.00000 -0.00016 -0.00016 2.04781 R15 3.87340 -0.00451 0.00000 0.05104 0.05104 3.92444 R16 2.05150 0.00016 0.00000 -0.00010 -0.00010 2.05141 R17 2.04436 0.00040 0.00000 0.00169 0.00169 2.04604 R18 2.69800 0.00126 0.00000 0.00032 0.00032 2.69832 R19 2.76942 -0.00468 0.00000 -0.02749 -0.02749 2.74194 A1 2.09714 0.00003 0.00000 0.00056 0.00052 2.09766 A2 2.12794 -0.00016 0.00000 -0.00125 -0.00125 2.12669 A3 2.05802 0.00014 0.00000 0.00082 0.00081 2.05883 A4 2.12238 0.00008 0.00000 0.00138 0.00142 2.12380 A5 2.11879 -0.00020 0.00000 -0.00201 -0.00203 2.11677 A6 2.04190 0.00012 0.00000 0.00064 0.00062 2.04252 A7 2.06275 0.00000 0.00000 -0.00014 -0.00036 2.06239 A8 2.11143 -0.00086 0.00000 -0.00687 -0.00723 2.10419 A9 2.09834 0.00085 0.00000 0.01312 0.01282 2.11116 A10 2.05463 -0.00045 0.00000 -0.00390 -0.00390 2.05072 A11 2.11203 0.00154 0.00000 0.01311 0.01304 2.12507 A12 2.10914 -0.00112 0.00000 -0.00708 -0.00715 2.10199 A13 2.11896 0.00040 0.00000 0.00338 0.00333 2.12229 A14 2.04283 -0.00004 0.00000 -0.00007 -0.00011 2.04273 A15 2.12085 -0.00035 0.00000 -0.00280 -0.00284 2.11801 A16 2.10940 -0.00006 0.00000 -0.00033 -0.00037 2.10903 A17 2.05258 0.00017 0.00000 0.00103 0.00105 2.05363 A18 2.12121 -0.00010 0.00000 -0.00070 -0.00068 2.12052 A19 2.15658 0.00048 0.00000 0.00838 0.00803 2.16461 A20 2.14630 -0.00109 0.00000 -0.01486 -0.01489 2.13141 A21 1.67798 -0.00215 0.00000 -0.01047 -0.01032 1.66767 A22 1.96905 0.00065 0.00000 0.00862 0.00891 1.97796 A23 1.47585 -0.00048 0.00000 -0.04469 -0.04453 1.43132 A24 1.69113 0.00276 0.00000 0.04427 0.04434 1.73547 A25 2.13832 0.00039 0.00000 0.00713 0.00710 2.14542 A26 2.12749 -0.00076 0.00000 0.00169 0.00166 2.12915 A27 1.95022 -0.00007 0.00000 -0.00454 -0.00457 1.94565 A28 2.25040 -0.00235 0.00000 -0.00068 -0.00068 2.24972 A29 2.11112 -0.00240 0.00000 0.02478 0.02478 2.13590 D1 0.02105 -0.00007 0.00000 0.00114 0.00121 0.02226 D2 -3.13732 -0.00008 0.00000 0.00209 0.00219 -3.13513 D3 -3.13470 0.00021 0.00000 0.01220 0.01219 -3.12250 D4 -0.00989 0.00020 0.00000 0.01314 0.01318 0.00329 D5 0.01833 0.00005 0.00000 -0.01426 -0.01429 0.00404 D6 -3.12412 -0.00004 0.00000 -0.01624 -0.01629 -3.14041 D7 -3.10966 -0.00021 0.00000 -0.02487 -0.02484 -3.13450 D8 0.03107 -0.00030 0.00000 -0.02684 -0.02684 0.00423 D9 -0.04823 -0.00008 0.00000 0.01892 0.01889 -0.02933 D10 -3.03371 -0.00010 0.00000 -0.02668 -0.02643 -3.06014 D11 3.10944 -0.00007 0.00000 0.01804 0.01798 3.12742 D12 0.12395 -0.00010 0.00000 -0.02756 -0.02735 0.09661 D13 0.03682 0.00024 0.00000 -0.02586 -0.02585 0.01097 D14 -2.97551 0.00062 0.00000 -0.04384 -0.04395 -3.01946 D15 3.02352 0.00010 0.00000 0.01754 0.01780 3.04131 D16 0.01119 0.00048 0.00000 -0.00044 -0.00031 0.01088 D17 -2.86856 0.00014 0.00000 -0.00132 -0.00134 -2.86990 D18 0.10070 0.00048 0.00000 0.01568 0.01576 0.11646 D19 1.88688 0.00210 0.00000 0.05867 0.05872 1.94560 D20 0.43231 0.00020 0.00000 -0.04662 -0.04671 0.38560 D21 -2.88162 0.00054 0.00000 -0.02962 -0.02961 -2.91123 D22 -1.09544 0.00216 0.00000 0.01337 0.01335 -1.08209 D23 0.00037 -0.00027 0.00000 0.01382 0.01388 0.01426 D24 3.10698 0.00022 0.00000 0.03006 0.03010 3.13708 D25 3.01292 -0.00044 0.00000 0.03333 0.03331 3.04623 D26 -0.16365 0.00004 0.00000 0.04957 0.04952 -0.11413 D27 -0.52735 -0.00078 0.00000 0.02935 0.02940 -0.49795 D28 3.03176 0.00056 0.00000 0.01768 0.01772 3.04948 D29 2.74754 -0.00044 0.00000 0.01052 0.01047 2.75802 D30 0.02347 0.00089 0.00000 -0.00115 -0.00120 0.02226 D31 -0.02870 0.00012 0.00000 0.00634 0.00627 -0.02243 D32 3.11379 0.00022 0.00000 0.00839 0.00834 3.12213 D33 -3.13374 -0.00039 0.00000 -0.01069 -0.01071 3.13874 D34 0.00875 -0.00030 0.00000 -0.00864 -0.00863 0.00012 D35 1.02764 0.00052 0.00000 -0.04145 -0.04116 0.98649 D36 -1.12350 -0.00003 0.00000 -0.04737 -0.04801 -1.17151 D37 -3.08504 -0.00049 0.00000 -0.04962 -0.04927 -3.13431 D38 1.78726 0.00042 0.00000 0.02081 0.02081 1.80807 Item Value Threshold Converged? Maximum Force 0.004682 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.084331 0.001800 NO RMS Displacement 0.025236 0.001200 NO Predicted change in Energy=-1.070730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212685 0.186131 0.351543 2 6 0 -2.276521 1.040881 -0.125178 3 6 0 -0.979786 0.570510 -0.597974 4 6 0 -0.691669 -0.858264 -0.511937 5 6 0 -1.734300 -1.725118 0.032332 6 6 0 -2.931791 -1.232046 0.428574 7 1 0 0.863411 1.194519 -1.565816 8 1 0 -4.187213 0.532046 0.688584 9 1 0 -2.466876 2.112993 -0.185461 10 6 0 -0.013231 1.463349 -0.987035 11 6 0 0.549415 -1.362592 -0.801454 12 1 0 -1.513117 -2.790038 0.089095 13 1 0 -3.715095 -1.882771 0.817750 14 1 0 1.229729 -0.889362 -1.502639 15 16 0 1.768356 -0.259547 0.884578 16 8 0 3.059211 -0.810322 0.621494 17 1 0 -0.132149 2.532937 -0.859981 18 1 0 0.791201 -2.408295 -0.658880 19 8 0 1.270581 1.072886 0.597944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354349 0.000000 3 C 2.456658 1.458186 0.000000 4 C 2.862147 2.503615 1.460072 0.000000 5 C 2.437292 2.823041 2.497296 1.461076 0.000000 6 C 1.447778 2.429448 2.848392 2.458134 1.354295 7 H 4.616023 3.458065 2.173357 2.782598 4.222139 8 H 1.087639 2.138193 3.456053 3.948803 3.397388 9 H 2.134807 1.090548 2.181939 3.476538 3.913464 10 C 3.695887 2.458405 1.372136 2.464931 3.763975 11 C 4.228634 3.770934 2.473205 1.370567 2.458043 12 H 3.437295 3.912114 3.471281 2.183522 1.089128 13 H 2.179477 3.392101 3.937611 3.458148 2.136653 14 H 4.932516 4.232851 2.798500 2.161996 3.440943 15 S 5.029267 4.367122 3.230981 2.891442 3.891378 16 O 6.356294 5.696886 4.439290 3.918681 4.915456 17 H 4.057708 2.713761 2.153661 3.454626 4.636178 18 H 4.876793 4.646781 3.466033 2.150138 2.706041 19 O 4.576759 3.620202 2.597451 2.968434 4.144641 6 7 8 9 10 6 C 0.000000 7 H 4.926395 0.000000 8 H 2.180759 5.570458 0.000000 9 H 3.432561 3.720186 2.494577 0.000000 10 C 4.217475 1.084324 4.593164 2.661753 0.000000 11 C 3.694429 2.687315 5.314651 4.642968 2.887378 12 H 2.134297 4.925780 4.306556 5.002475 4.636703 13 H 1.090168 6.009478 2.463923 4.304720 5.306370 14 H 4.600572 2.116777 6.013744 4.941051 2.710360 15 S 4.821315 2.989592 6.011143 4.971028 3.105698 16 O 6.008925 3.691240 7.370015 6.303537 4.146908 17 H 4.865539 1.811271 4.779662 2.466228 1.083652 18 H 4.052997 3.715914 5.936824 5.592963 3.967925 19 O 4.795970 2.205093 5.485275 3.957793 2.076726 11 12 13 14 15 11 C 0.000000 12 H 2.661713 0.000000 13 H 4.591128 2.490539 0.000000 14 H 1.085557 3.697213 5.551788 0.000000 15 S 2.354831 4.219508 5.719053 2.526973 0.000000 16 O 2.937492 5.010879 6.861478 2.804496 1.427891 17 H 3.955136 5.580491 5.928808 3.738964 3.801759 18 H 1.082720 2.452565 4.771092 1.792036 2.820322 19 O 2.899991 4.788537 5.800102 2.874811 1.450971 16 17 18 19 16 O 0.000000 17 H 4.853548 0.000000 18 H 3.055609 5.030784 0.000000 19 O 2.597350 2.494984 3.732028 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018603 0.274555 -0.583686 2 6 0 2.131600 1.198928 -0.144342 3 6 0 0.881650 0.814943 0.501017 4 6 0 0.583168 -0.608146 0.633433 5 6 0 1.570068 -1.555089 0.119551 6 6 0 2.728157 -1.136939 -0.444447 7 1 0 -0.864908 1.589501 1.536910 8 1 0 3.959602 0.558054 -1.049634 9 1 0 2.329451 2.266585 -0.245619 10 6 0 -0.043440 1.765820 0.851447 11 6 0 -0.628007 -1.051039 1.097497 12 1 0 1.341852 -2.614695 0.226088 13 1 0 3.471374 -1.845207 -0.811122 14 1 0 -1.240933 -0.478575 1.786728 15 16 0 -1.991385 -0.164835 -0.605756 16 8 0 -3.254638 -0.656547 -0.157112 17 1 0 0.066334 2.807047 0.571988 18 1 0 -0.884444 -2.102742 1.118603 19 8 0 -1.466233 1.186446 -0.545971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0167901 0.6892333 0.5898946 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 337.2450147693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002383 -0.001457 0.000922 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368121962742E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128898 0.000267060 0.000049440 2 6 -0.000063139 0.000012080 0.000321784 3 6 0.001098860 0.000643488 -0.002039455 4 6 -0.001049433 0.000391397 -0.000282416 5 6 -0.000141262 0.000185720 0.000627405 6 6 0.000125801 -0.000191604 0.000227881 7 1 -0.000216001 -0.000053299 0.000233175 8 1 -0.000044232 -0.000035118 -0.000047458 9 1 0.000075956 0.000066795 0.000116420 10 6 -0.001195874 -0.001493401 0.000709419 11 6 0.000938686 0.000022727 -0.000635103 12 1 0.000025276 -0.000059220 -0.000100452 13 1 -0.000063095 0.000019665 -0.000078865 14 1 0.000133964 0.000074797 0.000494683 15 16 0.000720488 -0.002138854 -0.000278279 16 8 -0.000006555 0.000146661 0.000278234 17 1 -0.000052791 -0.000088225 0.000087169 18 1 -0.000109415 0.000140468 0.000170858 19 8 -0.000306133 0.002088865 0.000145559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138854 RMS 0.000643021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078646 RMS 0.000395517 Search for a saddle point. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03605 0.00382 0.00743 0.01215 0.01446 Eigenvalues --- 0.01745 0.01993 0.02157 0.02643 0.02698 Eigenvalues --- 0.03069 0.03083 0.03127 0.03292 0.04371 Eigenvalues --- 0.04884 0.07875 0.08247 0.09723 0.10080 Eigenvalues --- 0.10439 0.10923 0.11037 0.11426 0.12465 Eigenvalues --- 0.13494 0.15623 0.15820 0.16440 0.17567 Eigenvalues --- 0.23881 0.24022 0.24721 0.25562 0.25785 Eigenvalues --- 0.26344 0.26464 0.27473 0.28117 0.29992 Eigenvalues --- 0.30207 0.38746 0.41618 0.46821 0.48860 Eigenvalues --- 0.52582 0.53794 0.59989 0.63566 0.73341 Eigenvalues --- 0.75300 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D38 1 -0.69810 -0.34261 -0.30717 0.21233 -0.19407 D17 A23 R19 D36 R9 1 0.14660 0.14343 0.13024 0.11632 0.10271 RFO step: Lambda0=1.323939794D-06 Lambda=-8.38589565D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01005685 RMS(Int)= 0.00004685 Iteration 2 RMS(Cart)= 0.00010166 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55935 -0.00011 0.00000 -0.00106 -0.00106 2.55828 R2 2.73590 0.00015 0.00000 0.00091 0.00091 2.73681 R3 2.05534 0.00001 0.00000 0.00008 0.00008 2.05542 R4 2.75557 0.00011 0.00000 0.00143 0.00144 2.75701 R5 2.06084 0.00005 0.00000 0.00032 0.00032 2.06115 R6 2.75914 -0.00073 0.00000 -0.00163 -0.00162 2.75751 R7 2.59296 -0.00208 0.00000 -0.00419 -0.00419 2.58877 R8 2.76103 0.00022 0.00000 0.00034 0.00034 2.76137 R9 2.59000 0.00078 0.00000 0.00334 0.00334 2.59334 R10 2.55925 -0.00002 0.00000 -0.00078 -0.00079 2.55846 R11 2.05815 0.00006 0.00000 0.00024 0.00024 2.05839 R12 2.06012 0.00001 0.00000 -0.00006 -0.00006 2.06006 R13 2.04908 -0.00029 0.00000 -0.00025 -0.00025 2.04882 R14 2.04781 -0.00007 0.00000 0.00031 0.00031 2.04812 R15 3.92444 0.00034 0.00000 -0.00150 -0.00150 3.92294 R16 2.05141 -0.00020 0.00000 -0.00088 -0.00088 2.05053 R17 2.04604 -0.00014 0.00000 -0.00054 -0.00054 2.04550 R18 2.69832 -0.00011 0.00000 -0.00051 -0.00051 2.69781 R19 2.74194 0.00207 0.00000 0.00643 0.00643 2.74836 A1 2.09766 -0.00003 0.00000 0.00014 0.00013 2.09780 A2 2.12669 0.00005 0.00000 0.00048 0.00049 2.12717 A3 2.05883 -0.00002 0.00000 -0.00062 -0.00062 2.05821 A4 2.12380 -0.00003 0.00000 0.00068 0.00069 2.12448 A5 2.11677 0.00005 0.00000 0.00035 0.00034 2.11711 A6 2.04252 -0.00002 0.00000 -0.00097 -0.00098 2.04153 A7 2.06239 0.00013 0.00000 -0.00157 -0.00160 2.06079 A8 2.10419 -0.00012 0.00000 0.00026 0.00019 2.10438 A9 2.11116 -0.00004 0.00000 -0.00060 -0.00067 2.11049 A10 2.05072 0.00004 0.00000 0.00151 0.00150 2.05222 A11 2.12507 -0.00055 0.00000 -0.00362 -0.00364 2.12142 A12 2.10199 0.00047 0.00000 0.00097 0.00094 2.10293 A13 2.12229 -0.00002 0.00000 -0.00026 -0.00026 2.12203 A14 2.04273 -0.00004 0.00000 -0.00054 -0.00054 2.04218 A15 2.11801 0.00007 0.00000 0.00080 0.00080 2.11881 A16 2.10903 -0.00009 0.00000 -0.00051 -0.00052 2.10852 A17 2.05363 0.00000 0.00000 -0.00035 -0.00035 2.05328 A18 2.12052 0.00009 0.00000 0.00086 0.00086 2.12139 A19 2.16461 0.00015 0.00000 0.00093 0.00092 2.16553 A20 2.13141 -0.00027 0.00000 0.00233 0.00233 2.13374 A21 1.66767 0.00039 0.00000 0.00555 0.00555 1.67321 A22 1.97796 0.00012 0.00000 -0.00387 -0.00387 1.97409 A23 1.43132 -0.00029 0.00000 0.00220 0.00219 1.43352 A24 1.73547 -0.00008 0.00000 -0.00445 -0.00446 1.73102 A25 2.14542 0.00031 0.00000 -0.00015 -0.00015 2.14528 A26 2.12915 -0.00021 0.00000 -0.00192 -0.00192 2.12723 A27 1.94565 0.00007 0.00000 0.00225 0.00225 1.94789 A28 2.24972 -0.00004 0.00000 0.00015 0.00015 2.24987 A29 2.13590 -0.00047 0.00000 -0.00445 -0.00445 2.13145 D1 0.02226 0.00008 0.00000 -0.00203 -0.00203 0.02024 D2 -3.13513 0.00015 0.00000 0.00200 0.00201 -3.13312 D3 -3.12250 0.00006 0.00000 -0.00152 -0.00152 -3.12403 D4 0.00329 0.00012 0.00000 0.00251 0.00251 0.00580 D5 0.00404 0.00002 0.00000 0.00371 0.00371 0.00775 D6 -3.14041 0.00001 0.00000 0.00512 0.00512 -3.13530 D7 -3.13450 0.00004 0.00000 0.00322 0.00322 -3.13128 D8 0.00423 0.00003 0.00000 0.00463 0.00463 0.00887 D9 -0.02933 -0.00012 0.00000 -0.00483 -0.00483 -0.03416 D10 -3.06014 0.00026 0.00000 0.01466 0.01466 -3.04548 D11 3.12742 -0.00018 0.00000 -0.00871 -0.00870 3.11871 D12 0.09661 0.00020 0.00000 0.01078 0.01078 0.10739 D13 0.01097 0.00006 0.00000 0.00980 0.00980 0.02076 D14 -3.01946 0.00037 0.00000 0.02142 0.02140 -2.99806 D15 3.04131 -0.00033 0.00000 -0.00972 -0.00970 3.03161 D16 0.01088 -0.00001 0.00000 0.00190 0.00190 0.01278 D17 -2.86990 -0.00014 0.00000 -0.01250 -0.01250 -2.88240 D18 0.11646 -0.00016 0.00000 -0.01787 -0.01787 0.09859 D19 1.94560 -0.00006 0.00000 -0.01889 -0.01889 1.92671 D20 0.38560 0.00023 0.00000 0.00760 0.00761 0.39320 D21 -2.91123 0.00022 0.00000 0.00223 0.00223 -2.90900 D22 -1.08209 0.00032 0.00000 0.00121 0.00122 -1.08087 D23 0.01426 0.00004 0.00000 -0.00852 -0.00852 0.00574 D24 3.13708 0.00004 0.00000 -0.00861 -0.00861 3.12847 D25 3.04623 -0.00034 0.00000 -0.02028 -0.02030 3.02593 D26 -0.11413 -0.00034 0.00000 -0.02037 -0.02039 -0.13452 D27 -0.49795 0.00021 0.00000 -0.00734 -0.00733 -0.50528 D28 3.04948 -0.00030 0.00000 -0.00839 -0.00838 3.04110 D29 2.75802 0.00056 0.00000 0.00459 0.00458 2.76260 D30 0.02226 0.00005 0.00000 0.00354 0.00353 0.02580 D31 -0.02243 -0.00008 0.00000 0.00179 0.00178 -0.02065 D32 3.12213 -0.00007 0.00000 0.00032 0.00032 3.12245 D33 3.13874 -0.00007 0.00000 0.00190 0.00189 3.14063 D34 0.00012 -0.00006 0.00000 0.00044 0.00043 0.00055 D35 0.98649 0.00036 0.00000 -0.00680 -0.00679 0.97970 D36 -1.17151 0.00026 0.00000 -0.00722 -0.00723 -1.17873 D37 -3.13431 0.00017 0.00000 -0.00392 -0.00392 -3.13824 D38 1.80807 0.00062 0.00000 0.01622 0.01622 1.82429 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.040623 0.001800 NO RMS Displacement 0.010100 0.001200 NO Predicted change in Energy=-4.143080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.207433 0.186914 0.359586 2 6 0 -2.275202 1.040197 -0.125789 3 6 0 -0.983011 0.568879 -0.612236 4 6 0 -0.695093 -0.858904 -0.523692 5 6 0 -1.735674 -1.726291 0.024124 6 6 0 -2.928903 -1.232522 0.430799 7 1 0 0.862981 1.192894 -1.571092 8 1 0 -4.177685 0.533755 0.707959 9 1 0 -2.462846 2.113268 -0.180277 10 6 0 -0.014861 1.459924 -0.993546 11 6 0 0.552227 -1.358528 -0.802757 12 1 0 -1.515652 -2.791913 0.074255 13 1 0 -3.711309 -1.882447 0.823012 14 1 0 1.234026 -0.885483 -1.501905 15 16 0 1.756073 -0.261458 0.886922 16 8 0 3.049449 -0.814425 0.642991 17 1 0 -0.131439 2.529998 -0.867013 18 1 0 0.797174 -2.401940 -0.651262 19 8 0 1.264647 1.075982 0.595460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353786 0.000000 3 C 2.457314 1.458948 0.000000 4 C 2.861079 2.502330 1.459213 0.000000 5 C 2.436999 2.822591 2.497851 1.461256 0.000000 6 C 1.448258 2.429479 2.849467 2.457753 1.353878 7 H 4.616036 3.458382 2.171747 2.781100 4.221298 8 H 1.087681 2.138004 3.456891 3.947773 3.396889 9 H 2.134643 1.090715 2.182117 3.475153 3.913153 10 C 3.693784 2.457298 1.369917 2.461796 3.761491 11 C 4.227822 3.769154 2.471467 1.372337 2.460381 12 H 3.437579 3.911777 3.471296 2.183433 1.089253 13 H 2.179658 3.391825 3.938597 3.458151 2.136759 14 H 4.933735 4.232802 2.796771 2.163124 3.443086 15 S 5.011539 4.355579 3.231024 2.890500 3.883614 16 O 6.342837 5.690567 4.444081 3.922336 4.910387 17 H 4.056640 2.713787 2.153154 3.452569 4.635050 18 H 4.874512 4.643698 3.463575 2.150371 2.707022 19 O 4.565696 3.612757 2.601470 2.972687 4.145008 6 7 8 9 10 6 C 0.000000 7 H 4.926316 0.000000 8 H 2.180828 5.571073 0.000000 9 H 3.432919 3.720561 2.494895 0.000000 10 C 4.215408 1.084191 4.591515 2.660995 0.000000 11 C 3.695376 2.682658 5.313668 4.640206 2.881260 12 H 2.134502 4.923794 4.306747 5.002275 4.633647 13 H 1.090135 6.009458 2.463489 4.304764 5.304249 14 H 4.602799 2.112370 6.015343 4.940249 2.705379 15 S 4.806248 2.992421 5.989481 4.957572 3.104114 16 O 5.996709 3.702990 7.352094 6.295598 4.152218 17 H 4.864841 1.808990 4.778874 2.465913 1.083817 18 H 4.052412 3.711233 5.934224 5.588977 3.961130 19 O 4.789798 2.206570 5.470434 3.946129 2.075932 11 12 13 14 15 11 C 0.000000 12 H 2.664558 0.000000 13 H 4.592969 2.491721 0.000000 14 H 1.085094 3.698579 5.554774 0.000000 15 S 2.346875 4.215189 5.702978 2.523576 0.000000 16 O 2.936385 5.007402 6.846965 2.810942 1.427618 17 H 3.948691 5.578957 5.928012 3.732705 3.798844 18 H 1.082432 2.455121 4.771769 1.792785 2.804846 19 O 2.896445 4.791903 5.793464 2.871798 1.454372 16 17 18 19 16 O 0.000000 17 H 4.856266 0.000000 18 H 3.044346 5.023235 0.000000 19 O 2.600272 2.490391 3.724083 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008745 0.270979 -0.596526 2 6 0 2.127848 1.196947 -0.150049 3 6 0 0.884408 0.816616 0.511565 4 6 0 0.585026 -0.605223 0.645902 5 6 0 1.568021 -1.555365 0.129937 6 6 0 2.720331 -1.140381 -0.447087 7 1 0 -0.863529 1.594299 1.539383 8 1 0 3.943922 0.551865 -1.075688 9 1 0 2.323121 2.264361 -0.260299 10 6 0 -0.041709 1.766392 0.853477 11 6 0 -0.632906 -1.042523 1.102760 12 1 0 1.340933 -2.614298 0.246401 13 1 0 3.461258 -1.849871 -0.815930 14 1 0 -1.245972 -0.468055 1.789466 15 16 0 -1.983628 -0.166810 -0.605017 16 8 0 -3.250823 -0.661007 -0.171333 17 1 0 0.066132 2.807320 0.571522 18 1 0 -0.894071 -2.092859 1.118457 19 8 0 -1.463218 1.189951 -0.545281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0093867 0.6912717 0.5919778 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 337.3282131896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001080 0.000090 0.000207 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371799870857E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249240 -0.000417317 0.000191684 2 6 0.000447918 0.000438403 -0.000241963 3 6 -0.000859045 -0.000589620 0.000077907 4 6 0.000307865 -0.000306269 -0.000012140 5 6 0.000550076 0.000060600 -0.000018224 6 6 -0.000387871 0.000316085 0.000161202 7 1 -0.000056744 -0.000208270 0.000074561 8 1 -0.000023942 -0.000010935 -0.000030441 9 1 0.000005876 -0.000002466 -0.000009966 10 6 0.000751446 0.000589419 -0.000361933 11 6 -0.000241243 0.000079686 0.000121164 12 1 0.000015507 0.000003077 -0.000028229 13 1 -0.000025994 -0.000002129 -0.000010677 14 1 0.000121065 0.000078791 0.000151468 15 16 -0.000459619 0.000205572 -0.000373639 16 8 0.000260834 0.000069903 0.000026199 17 1 -0.000161270 -0.000051567 0.000272768 18 1 -0.000139597 -0.000146449 -0.000154010 19 8 0.000143978 -0.000106513 0.000164269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859045 RMS 0.000281073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717575 RMS 0.000183929 Search for a saddle point. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03812 0.00485 0.00873 0.01195 0.01449 Eigenvalues --- 0.01698 0.01989 0.02257 0.02614 0.02692 Eigenvalues --- 0.03024 0.03080 0.03093 0.03320 0.04318 Eigenvalues --- 0.04841 0.07886 0.08216 0.09725 0.09994 Eigenvalues --- 0.10433 0.10924 0.11038 0.11427 0.12472 Eigenvalues --- 0.13514 0.15624 0.15810 0.16433 0.17564 Eigenvalues --- 0.23829 0.24018 0.24720 0.25562 0.25784 Eigenvalues --- 0.26344 0.26460 0.27478 0.28117 0.30070 Eigenvalues --- 0.30242 0.38824 0.41958 0.46942 0.48912 Eigenvalues --- 0.52580 0.53816 0.60305 0.63640 0.73468 Eigenvalues --- 0.75527 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D38 1 -0.70225 -0.34739 -0.30972 0.20627 -0.18651 D17 R19 A23 R9 D36 1 0.14073 0.13808 0.13496 0.10742 0.10363 RFO step: Lambda0=1.118616563D-07 Lambda=-1.37357641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272645 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55828 0.00039 0.00000 0.00123 0.00123 2.55951 R2 2.73681 -0.00019 0.00000 -0.00070 -0.00070 2.73611 R3 2.05542 0.00001 0.00000 -0.00005 -0.00005 2.05537 R4 2.75701 -0.00012 0.00000 -0.00079 -0.00079 2.75622 R5 2.06115 0.00000 0.00000 -0.00015 -0.00015 2.06100 R6 2.75751 0.00016 0.00000 0.00071 0.00071 2.75822 R7 2.58877 0.00072 0.00000 0.00155 0.00155 2.59032 R8 2.76137 -0.00018 0.00000 -0.00047 -0.00047 2.76090 R9 2.59334 -0.00026 0.00000 -0.00114 -0.00114 2.59220 R10 2.55846 0.00045 0.00000 0.00121 0.00121 2.55967 R11 2.05839 0.00000 0.00000 -0.00005 -0.00005 2.05834 R12 2.06006 0.00002 0.00000 0.00001 0.00001 2.06007 R13 2.04882 -0.00003 0.00000 -0.00031 -0.00031 2.04851 R14 2.04812 0.00000 0.00000 -0.00015 -0.00015 2.04797 R15 3.92294 -0.00021 0.00000 0.00095 0.00095 3.92390 R16 2.05053 0.00001 0.00000 -0.00011 -0.00011 2.05042 R17 2.04550 0.00009 0.00000 0.00020 0.00020 2.04570 R18 2.69781 0.00020 0.00000 0.00003 0.00003 2.69784 R19 2.74836 -0.00039 0.00000 -0.00150 -0.00150 2.74686 A1 2.09780 -0.00007 0.00000 -0.00016 -0.00016 2.09764 A2 2.12717 0.00004 0.00000 -0.00014 -0.00014 2.12703 A3 2.05821 0.00002 0.00000 0.00030 0.00030 2.05851 A4 2.12448 -0.00004 0.00000 -0.00068 -0.00068 2.12380 A5 2.11711 0.00003 0.00000 0.00003 0.00003 2.11714 A6 2.04153 0.00001 0.00000 0.00065 0.00065 2.04218 A7 2.06079 0.00016 0.00000 0.00139 0.00139 2.06218 A8 2.10438 -0.00049 0.00000 -0.00085 -0.00085 2.10353 A9 2.11049 0.00032 0.00000 -0.00082 -0.00082 2.10967 A10 2.05222 -0.00014 0.00000 -0.00111 -0.00111 2.05111 A11 2.12142 0.00032 0.00000 0.00064 0.00064 2.12206 A12 2.10293 -0.00018 0.00000 0.00041 0.00041 2.10334 A13 2.12203 0.00009 0.00000 0.00030 0.00030 2.12233 A14 2.04218 -0.00007 0.00000 0.00006 0.00006 2.04225 A15 2.11881 -0.00002 0.00000 -0.00037 -0.00037 2.11845 A16 2.10852 -0.00001 0.00000 0.00028 0.00027 2.10879 A17 2.05328 -0.00001 0.00000 0.00012 0.00012 2.05341 A18 2.12139 0.00002 0.00000 -0.00040 -0.00040 2.12099 A19 2.16553 0.00007 0.00000 -0.00162 -0.00163 2.16391 A20 2.13374 -0.00032 0.00000 -0.00178 -0.00179 2.13195 A21 1.67321 0.00020 0.00000 0.00055 0.00055 1.67376 A22 1.97409 0.00025 0.00000 0.00389 0.00389 1.97798 A23 1.43352 -0.00017 0.00000 0.00164 0.00164 1.43516 A24 1.73102 -0.00006 0.00000 -0.00528 -0.00529 1.72573 A25 2.14528 0.00014 0.00000 0.00076 0.00076 2.14604 A26 2.12723 -0.00018 0.00000 -0.00048 -0.00048 2.12675 A27 1.94789 0.00003 0.00000 0.00002 0.00002 1.94791 A28 2.24987 -0.00034 0.00000 -0.00010 -0.00010 2.24977 A29 2.13145 -0.00046 0.00000 -0.00155 -0.00155 2.12990 D1 0.02024 0.00001 0.00000 -0.00016 -0.00016 0.02007 D2 -3.13312 -0.00001 0.00000 -0.00022 -0.00022 -3.13334 D3 -3.12403 0.00003 0.00000 0.00041 0.00042 -3.12361 D4 0.00580 0.00001 0.00000 0.00036 0.00036 0.00616 D5 0.00775 0.00000 0.00000 -0.00036 -0.00036 0.00739 D6 -3.13530 0.00002 0.00000 0.00050 0.00050 -3.13479 D7 -3.13128 -0.00002 0.00000 -0.00091 -0.00091 -3.13219 D8 0.00887 -0.00001 0.00000 -0.00005 -0.00005 0.00881 D9 -0.03416 -0.00002 0.00000 0.00026 0.00026 -0.03390 D10 -3.04548 -0.00001 0.00000 0.00271 0.00271 -3.04277 D11 3.11871 0.00000 0.00000 0.00032 0.00032 3.11903 D12 0.10739 0.00001 0.00000 0.00277 0.00277 0.11016 D13 0.02076 0.00002 0.00000 0.00010 0.00010 0.02087 D14 -2.99806 0.00006 0.00000 0.00065 0.00065 -2.99741 D15 3.03161 -0.00005 0.00000 -0.00236 -0.00236 3.02925 D16 0.01278 -0.00001 0.00000 -0.00181 -0.00181 0.01097 D17 -2.88240 0.00002 0.00000 -0.00137 -0.00137 -2.88376 D18 0.09859 0.00011 0.00000 0.00286 0.00286 0.10145 D19 1.92671 0.00009 0.00000 -0.00366 -0.00365 1.92306 D20 0.39320 0.00004 0.00000 0.00099 0.00099 0.39420 D21 -2.90900 0.00013 0.00000 0.00522 0.00522 -2.90378 D22 -1.08087 0.00011 0.00000 -0.00130 -0.00130 -1.08217 D23 0.00574 -0.00001 0.00000 -0.00058 -0.00058 0.00516 D24 3.12847 -0.00002 0.00000 -0.00112 -0.00112 3.12735 D25 3.02593 -0.00001 0.00000 -0.00111 -0.00111 3.02483 D26 -0.13452 -0.00002 0.00000 -0.00165 -0.00165 -0.13617 D27 -0.50528 0.00015 0.00000 0.00476 0.00476 -0.50053 D28 3.04110 0.00017 0.00000 0.00384 0.00384 3.04494 D29 2.76260 0.00019 0.00000 0.00543 0.00543 2.76803 D30 0.02580 0.00021 0.00000 0.00451 0.00451 0.03031 D31 -0.02065 0.00000 0.00000 0.00072 0.00072 -0.01992 D32 3.12245 -0.00002 0.00000 -0.00017 -0.00017 3.12228 D33 3.14063 0.00001 0.00000 0.00128 0.00128 -3.14127 D34 0.00055 -0.00001 0.00000 0.00039 0.00039 0.00094 D35 0.97970 0.00031 0.00000 0.00399 0.00399 0.98369 D36 -1.17873 0.00026 0.00000 0.00564 0.00563 -1.17310 D37 -3.13824 0.00002 0.00000 0.00105 0.00106 -3.13718 D38 1.82429 0.00026 0.00000 0.00040 0.00040 1.82469 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.012094 0.001800 NO RMS Displacement 0.002727 0.001200 NO Predicted change in Energy=-6.812339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.207150 0.187304 0.360285 2 6 0 -2.274776 1.040427 -0.126903 3 6 0 -0.983834 0.567657 -0.614005 4 6 0 -0.695293 -0.860384 -0.525462 5 6 0 -1.735843 -1.726571 0.023639 6 6 0 -2.928824 -1.231773 0.431922 7 1 0 0.863185 1.190210 -1.571119 8 1 0 -4.177035 0.534714 0.709024 9 1 0 -2.462195 2.113423 -0.182020 10 6 0 -0.014277 1.458954 -0.994103 11 6 0 0.551247 -1.360173 -0.804745 12 1 0 -1.517002 -2.792432 0.073251 13 1 0 -3.710974 -1.881535 0.824934 14 1 0 1.235095 -0.885731 -1.500845 15 16 0 1.756459 -0.259139 0.887138 16 8 0 3.051961 -0.808025 0.645192 17 1 0 -0.130451 2.528386 -0.862552 18 1 0 0.794495 -2.404515 -0.656208 19 8 0 1.262681 1.077100 0.598115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354434 0.000000 3 C 2.457040 1.458530 0.000000 4 C 2.862101 2.503337 1.459588 0.000000 5 C 2.437415 2.823010 2.497116 1.461005 0.000000 6 C 1.447887 2.429600 2.848666 2.458287 1.354519 7 H 4.615601 3.457600 2.171433 2.779782 4.219693 8 H 1.087653 2.138483 3.456591 3.948770 3.397437 9 H 2.135179 1.090635 2.182099 3.476122 3.913494 10 C 3.694036 2.457043 1.370739 2.462262 3.761271 11 C 4.228182 3.769450 2.471717 1.371732 2.459928 12 H 3.437704 3.912171 3.470848 2.183225 1.089225 13 H 2.179411 3.392126 3.937814 3.458418 2.137108 14 H 4.934445 4.232847 2.796867 2.162964 3.443477 15 S 5.011418 4.355227 3.232063 2.892754 3.885249 16 O 6.344157 5.690960 4.445866 3.926205 4.914583 17 H 4.054883 2.711703 2.152788 3.452020 4.633279 18 H 4.874828 4.644159 3.463820 2.149629 2.706365 19 O 4.563736 3.611176 2.602998 2.974883 4.145086 6 7 8 9 10 6 C 0.000000 7 H 4.925191 0.000000 8 H 2.180664 5.570687 0.000000 9 H 3.432930 3.720225 2.495387 0.000000 10 C 4.215228 1.084025 4.591669 2.660849 0.000000 11 C 3.695500 2.681248 5.314014 4.640527 2.881519 12 H 2.134840 4.922466 4.306957 5.002596 4.633757 13 H 1.090141 6.008296 2.463515 4.305008 5.304087 14 H 4.603646 2.110162 6.016006 4.940058 2.704674 15 S 4.806779 2.990247 5.989013 4.956732 3.102646 16 O 5.999570 3.700773 7.352918 6.294844 4.150698 17 H 4.862649 1.811104 4.776968 2.464214 1.083738 18 H 4.052463 3.709964 5.934563 5.589513 3.961651 19 O 4.788239 2.208612 5.467814 3.944272 2.076437 11 12 13 14 15 11 C 0.000000 12 H 2.664562 0.000000 13 H 4.592842 2.491641 0.000000 14 H 1.085034 3.699638 5.555580 0.000000 15 S 2.351017 4.218475 5.703409 2.523271 0.000000 16 O 2.942917 5.014022 6.849966 2.812920 1.427634 17 H 3.948284 5.577576 5.925805 3.732067 3.793698 18 H 1.082536 2.454711 4.771430 1.792832 2.812460 19 O 2.900768 4.793265 5.791564 2.873864 1.453576 16 17 18 19 16 O 0.000000 17 H 4.851050 0.000000 18 H 3.055909 5.023109 0.000000 19 O 2.599507 2.486081 3.730170 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008003 0.273884 -0.597880 2 6 0 2.126503 1.198623 -0.148093 3 6 0 0.884949 0.815027 0.514258 4 6 0 0.586228 -0.607482 0.647040 5 6 0 1.569699 -1.555116 0.128088 6 6 0 2.721033 -1.137613 -0.450568 7 1 0 -0.864449 1.588253 1.542289 8 1 0 3.942354 0.556694 -1.077460 9 1 0 2.320644 2.266357 -0.256443 10 6 0 -0.043371 1.763683 0.856603 11 6 0 -0.630352 -1.046549 1.103989 12 1 0 1.344795 -2.614573 0.243764 13 1 0 3.462103 -1.845946 -0.821363 14 1 0 -1.245968 -0.472461 1.788634 15 16 0 -1.984046 -0.166237 -0.604766 16 8 0 -3.252936 -0.658262 -0.173526 17 1 0 0.062596 2.803746 0.571073 18 1 0 -0.888639 -2.097676 1.121374 19 8 0 -1.462672 1.189344 -0.546005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0086119 0.6908585 0.5919231 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 337.2936746120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000780 -0.000071 -0.000195 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372476301482E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183040 0.000190978 -0.000076605 2 6 -0.000204990 -0.000139222 0.000053888 3 6 0.000212632 -0.000002158 -0.000098109 4 6 -0.000050070 0.000142559 0.000065535 5 6 -0.000252603 0.000133548 0.000187067 6 6 0.000248030 -0.000132932 -0.000098776 7 1 -0.000028519 -0.000016755 0.000043657 8 1 -0.000003418 0.000000588 -0.000017185 9 1 -0.000000225 -0.000007531 -0.000006908 10 6 -0.000069443 -0.000085932 0.000099254 11 6 0.000024691 -0.000063474 -0.000138477 12 1 0.000007408 0.000005459 0.000010751 13 1 0.000005064 -0.000001601 0.000006504 14 1 0.000096518 0.000044167 0.000112730 15 16 -0.000113481 -0.000244962 -0.000115042 16 8 0.000047045 0.000059957 -0.000007548 17 1 -0.000074326 -0.000006263 -0.000010429 18 1 -0.000029330 -0.000021982 -0.000011003 19 8 0.000001975 0.000145557 0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252603 RMS 0.000104424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000449631 RMS 0.000097032 Search for a saddle point. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03751 0.00403 0.00799 0.01155 0.01365 Eigenvalues --- 0.01640 0.01883 0.02149 0.02577 0.02702 Eigenvalues --- 0.03076 0.03080 0.03212 0.03363 0.04212 Eigenvalues --- 0.04736 0.07791 0.08193 0.09674 0.09995 Eigenvalues --- 0.10417 0.10924 0.11040 0.11432 0.12455 Eigenvalues --- 0.13570 0.15617 0.15803 0.16405 0.17638 Eigenvalues --- 0.23815 0.24003 0.24731 0.25559 0.25778 Eigenvalues --- 0.26348 0.26453 0.27480 0.28118 0.29978 Eigenvalues --- 0.30377 0.38415 0.42157 0.47083 0.48892 Eigenvalues --- 0.52582 0.53808 0.60489 0.63774 0.73562 Eigenvalues --- 0.75972 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D38 1 -0.69886 -0.33050 -0.28101 0.21521 -0.18631 A23 R19 D17 D36 D26 1 0.14863 0.13339 0.12505 0.12208 -0.10968 RFO step: Lambda0=8.579666071D-08 Lambda=-8.63431211D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675400 RMS(Int)= 0.00003598 Iteration 2 RMS(Cart)= 0.00006773 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55951 -0.00027 0.00000 -0.00147 -0.00147 2.55804 R2 2.73611 0.00002 0.00000 0.00069 0.00069 2.73680 R3 2.05537 0.00000 0.00000 0.00007 0.00007 2.05543 R4 2.75622 0.00001 0.00000 0.00079 0.00079 2.75701 R5 2.06100 -0.00001 0.00000 0.00003 0.00003 2.06103 R6 2.75822 -0.00011 0.00000 -0.00045 -0.00045 2.75777 R7 2.59032 -0.00027 0.00000 -0.00108 -0.00108 2.58924 R8 2.76090 0.00002 0.00000 0.00075 0.00075 2.76165 R9 2.59220 0.00011 0.00000 0.00030 0.00030 2.59249 R10 2.55967 -0.00028 0.00000 -0.00148 -0.00148 2.55819 R11 2.05834 0.00000 0.00000 0.00012 0.00012 2.05846 R12 2.06007 0.00000 0.00000 0.00008 0.00008 2.06015 R13 2.04851 -0.00004 0.00000 -0.00035 -0.00035 2.04817 R14 2.04797 0.00000 0.00000 -0.00001 -0.00001 2.04796 R15 3.92390 -0.00013 0.00000 0.00600 0.00600 3.92990 R16 2.05042 0.00001 0.00000 0.00018 0.00018 2.05059 R17 2.04570 0.00001 0.00000 0.00034 0.00034 2.04603 R18 2.69784 0.00002 0.00000 0.00057 0.00057 2.69840 R19 2.74686 0.00012 0.00000 0.00012 0.00012 2.74698 A1 2.09764 0.00001 0.00000 -0.00008 -0.00008 2.09756 A2 2.12703 -0.00001 0.00000 0.00029 0.00030 2.12733 A3 2.05851 0.00000 0.00000 -0.00021 -0.00021 2.05830 A4 2.12380 0.00001 0.00000 0.00023 0.00023 2.12403 A5 2.11714 0.00000 0.00000 0.00016 0.00016 2.11731 A6 2.04218 0.00000 0.00000 -0.00038 -0.00038 2.04180 A7 2.06218 0.00000 0.00000 0.00006 0.00005 2.06223 A8 2.10353 -0.00005 0.00000 -0.00048 -0.00048 2.10305 A9 2.10967 0.00005 0.00000 0.00006 0.00006 2.10973 A10 2.05111 -0.00005 0.00000 -0.00054 -0.00054 2.05057 A11 2.12206 0.00007 0.00000 0.00087 0.00087 2.12293 A12 2.10334 -0.00003 0.00000 -0.00058 -0.00058 2.10276 A13 2.12233 0.00003 0.00000 0.00049 0.00048 2.12281 A14 2.04225 -0.00002 0.00000 -0.00048 -0.00047 2.04177 A15 2.11845 -0.00001 0.00000 -0.00001 -0.00001 2.11843 A16 2.10879 0.00001 0.00000 -0.00001 -0.00001 2.10878 A17 2.05341 0.00000 0.00000 -0.00023 -0.00023 2.05317 A18 2.12099 -0.00001 0.00000 0.00025 0.00025 2.12123 A19 2.16391 0.00003 0.00000 -0.00029 -0.00030 2.16361 A20 2.13195 -0.00006 0.00000 -0.00103 -0.00102 2.13093 A21 1.67376 -0.00022 0.00000 -0.00578 -0.00578 1.66797 A22 1.97798 0.00004 0.00000 0.00153 0.00152 1.97950 A23 1.43516 -0.00005 0.00000 0.00057 0.00056 1.43573 A24 1.72573 0.00025 0.00000 0.00455 0.00455 1.73028 A25 2.14604 0.00010 0.00000 0.00149 0.00149 2.14752 A26 2.12675 -0.00006 0.00000 -0.00077 -0.00077 2.12598 A27 1.94791 -0.00001 0.00000 -0.00057 -0.00057 1.94734 A28 2.24977 -0.00019 0.00000 -0.00261 -0.00261 2.24716 A29 2.12990 -0.00045 0.00000 -0.00148 -0.00148 2.12842 D1 0.02007 0.00001 0.00000 -0.00141 -0.00141 0.01866 D2 -3.13334 0.00000 0.00000 -0.00035 -0.00035 -3.13369 D3 -3.12361 0.00001 0.00000 -0.00009 -0.00009 -3.12370 D4 0.00616 0.00000 0.00000 0.00097 0.00098 0.00713 D5 0.00739 0.00000 0.00000 -0.00224 -0.00224 0.00516 D6 -3.13479 -0.00001 0.00000 -0.00168 -0.00168 -3.13647 D7 -3.13219 0.00000 0.00000 -0.00351 -0.00351 -3.13570 D8 0.00881 -0.00001 0.00000 -0.00295 -0.00295 0.00586 D9 -0.03390 -0.00001 0.00000 0.00501 0.00501 -0.02889 D10 -3.04277 0.00001 0.00000 0.00810 0.00810 -3.03467 D11 3.11903 0.00000 0.00000 0.00399 0.00399 3.12302 D12 0.11016 0.00002 0.00000 0.00708 0.00708 0.11724 D13 0.02087 0.00000 0.00000 -0.00499 -0.00499 0.01588 D14 -2.99741 0.00004 0.00000 -0.00265 -0.00265 -3.00006 D15 3.02925 -0.00003 0.00000 -0.00813 -0.00813 3.02111 D16 0.01097 0.00000 0.00000 -0.00580 -0.00580 0.00518 D17 -2.88376 -0.00001 0.00000 -0.00493 -0.00493 -2.88869 D18 0.10145 0.00005 0.00000 -0.00307 -0.00307 0.09838 D19 1.92306 0.00019 0.00000 -0.00174 -0.00174 1.92132 D20 0.39420 0.00001 0.00000 -0.00175 -0.00175 0.39244 D21 -2.90378 0.00008 0.00000 0.00010 0.00010 -2.90367 D22 -1.08217 0.00022 0.00000 0.00143 0.00144 -1.08074 D23 0.00516 0.00001 0.00000 0.00160 0.00160 0.00676 D24 3.12735 0.00002 0.00000 0.00138 0.00138 3.12873 D25 3.02483 -0.00002 0.00000 -0.00061 -0.00060 3.02422 D26 -0.13617 -0.00001 0.00000 -0.00082 -0.00082 -0.13699 D27 -0.50053 0.00011 0.00000 0.00699 0.00699 -0.49354 D28 3.04494 0.00000 0.00000 0.00666 0.00666 3.05159 D29 2.76803 0.00015 0.00000 0.00939 0.00939 2.77742 D30 0.03031 0.00004 0.00000 0.00905 0.00905 0.03936 D31 -0.01992 -0.00001 0.00000 0.00207 0.00207 -0.01785 D32 3.12228 0.00000 0.00000 0.00149 0.00149 3.12378 D33 -3.14127 -0.00002 0.00000 0.00230 0.00230 -3.13897 D34 0.00094 -0.00001 0.00000 0.00172 0.00172 0.00266 D35 0.98369 0.00009 0.00000 0.01422 0.01422 0.99791 D36 -1.17310 0.00004 0.00000 0.01395 0.01395 -1.15915 D37 -3.13718 0.00002 0.00000 0.01271 0.01270 -3.12448 D38 1.82469 0.00005 0.00000 -0.01419 -0.01419 1.81050 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.023885 0.001800 NO RMS Displacement 0.006743 0.001200 NO Predicted change in Energy=-4.281276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.206286 0.188489 0.358825 2 6 0 -2.276201 1.040583 -0.132366 3 6 0 -0.983798 0.568219 -0.617236 4 6 0 -0.694494 -0.859349 -0.527493 5 6 0 -1.733689 -1.724692 0.026544 6 6 0 -2.925492 -1.230183 0.436009 7 1 0 0.867256 1.191664 -1.564002 8 1 0 -4.176990 0.535362 0.705929 9 1 0 -2.465319 2.113050 -0.192084 10 6 0 -0.013690 1.460079 -0.992512 11 6 0 0.551785 -1.359953 -0.807250 12 1 0 -1.513834 -2.790306 0.078306 13 1 0 -3.705820 -1.879249 0.833879 14 1 0 1.238777 -0.884301 -1.499564 15 16 0 1.752511 -0.268002 0.886721 16 8 0 3.051281 -0.805415 0.634969 17 1 0 -0.132428 2.529214 -0.860857 18 1 0 0.792319 -2.405714 -0.663035 19 8 0 1.251585 1.068403 0.610755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353659 0.000000 3 C 2.456897 1.458949 0.000000 4 C 2.862276 2.503531 1.459350 0.000000 5 C 2.437051 2.822467 2.496844 1.461404 0.000000 6 C 1.448252 2.429199 2.848465 2.458293 1.353734 7 H 4.614908 3.457417 2.170588 2.778502 4.218991 8 H 1.087689 2.137986 3.456634 3.948965 3.396929 9 H 2.134589 1.090650 2.182238 3.476130 3.912972 10 C 3.692658 2.456580 1.370166 2.461602 3.760272 11 C 4.228535 3.770352 2.472240 1.371889 2.460008 12 H 3.437485 3.911688 3.470505 2.183324 1.089288 13 H 2.179622 3.391587 3.937669 3.458557 2.136581 14 H 4.935897 4.234322 2.797885 2.164043 3.445405 15 S 5.007667 4.356772 3.232420 2.887478 3.874977 16 O 6.342022 5.690218 4.442606 3.922379 4.910315 17 H 4.051570 2.709702 2.151670 3.451001 4.631116 18 H 4.874724 4.644825 3.464242 2.149472 2.705555 19 O 4.550861 3.605313 2.599054 2.966321 4.129715 6 7 8 9 10 6 C 0.000000 7 H 4.924462 0.000000 8 H 2.180883 5.570255 0.000000 9 H 3.432706 3.719835 2.495064 0.000000 10 C 4.213879 1.083843 4.590520 2.660365 0.000000 11 C 3.695131 2.680102 5.314437 4.641455 2.882129 12 H 2.134177 4.921672 4.306550 5.002133 4.632802 13 H 1.090183 6.007776 2.463476 4.304637 5.302702 14 H 4.605129 2.109931 6.017489 4.941047 2.705900 15 S 4.797150 2.986695 5.986407 4.962189 3.104392 16 O 5.995150 3.686972 7.351912 6.295580 4.144298 17 H 4.859643 1.811856 4.773756 2.462282 1.083735 18 H 4.051159 3.709244 5.934477 5.590460 3.962647 19 O 4.770954 2.211893 5.455513 3.943503 2.079614 11 12 13 14 15 11 C 0.000000 12 H 2.664001 0.000000 13 H 4.592404 2.491128 0.000000 14 H 1.085128 3.701270 5.557331 0.000000 15 S 2.345984 4.205302 5.691423 2.517559 0.000000 16 O 2.938535 5.008986 6.844786 2.801361 1.427934 17 H 3.949259 5.575626 5.922483 3.733662 3.798874 18 H 1.082715 2.452721 4.769819 1.792709 2.809542 19 O 2.897822 4.777099 5.771854 2.875180 1.453638 16 17 18 19 16 O 0.000000 17 H 4.846984 0.000000 18 H 3.057561 5.024720 0.000000 19 O 2.598208 2.493011 3.728667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007081 0.269649 -0.594919 2 6 0 2.129956 1.196187 -0.142625 3 6 0 0.885424 0.816004 0.517022 4 6 0 0.582587 -0.605413 0.649558 5 6 0 1.562525 -1.555454 0.127213 6 6 0 2.713912 -1.141398 -0.451977 7 1 0 -0.867953 1.593487 1.533212 8 1 0 3.943361 0.549674 -1.072445 9 1 0 2.328652 2.263470 -0.247240 10 6 0 -0.042023 1.766906 0.853154 11 6 0 -0.634990 -1.042159 1.106548 12 1 0 1.333984 -2.614346 0.241519 13 1 0 3.451415 -1.851609 -0.826393 14 1 0 -1.253292 -0.465416 1.786673 15 16 0 -1.981276 -0.169588 -0.605111 16 8 0 -3.253861 -0.645700 -0.165978 17 1 0 0.068995 2.806148 0.566567 18 1 0 -0.892526 -2.093563 1.128807 19 8 0 -1.451020 1.183154 -0.560619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102178 0.6919913 0.5932008 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 337.4052961135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001142 0.000297 0.000861 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372203208991E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365238 -0.000396198 0.000133580 2 6 0.000360475 0.000312400 -0.000245236 3 6 -0.000195998 -0.000132071 0.000202678 4 6 -0.000134436 -0.000162863 0.000120807 5 6 0.000538893 -0.000203370 -0.000315821 6 6 -0.000501707 0.000254383 0.000108120 7 1 0.000057024 0.000098515 0.000014206 8 1 -0.000000279 -0.000007591 0.000034661 9 1 0.000011942 0.000020278 -0.000014497 10 6 0.000080386 0.000106018 0.000047593 11 6 -0.000119255 -0.000120003 -0.000129207 12 1 0.000037187 -0.000003812 0.000044734 13 1 -0.000011534 0.000009271 0.000008887 14 1 -0.000108071 -0.000029829 -0.000170923 15 16 0.000032120 -0.000124907 0.000227741 16 8 0.000080955 0.000022811 0.000026622 17 1 0.000068175 0.000025746 -0.000038959 18 1 0.000021182 0.000035345 0.000058781 19 8 0.000148178 0.000295878 -0.000113768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538893 RMS 0.000180073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000843216 RMS 0.000206029 Search for a saddle point. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 15 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04232 0.00402 0.00684 0.01066 0.01271 Eigenvalues --- 0.01582 0.02013 0.02307 0.02642 0.02721 Eigenvalues --- 0.03054 0.03079 0.03128 0.03450 0.04296 Eigenvalues --- 0.04744 0.07686 0.08307 0.09783 0.10031 Eigenvalues --- 0.10365 0.10924 0.11040 0.11433 0.12429 Eigenvalues --- 0.13591 0.15627 0.15804 0.16447 0.17624 Eigenvalues --- 0.23918 0.23992 0.24729 0.25558 0.25773 Eigenvalues --- 0.26347 0.26455 0.27478 0.28118 0.29848 Eigenvalues --- 0.30440 0.38318 0.42270 0.47199 0.48916 Eigenvalues --- 0.52583 0.53814 0.60612 0.63831 0.73640 Eigenvalues --- 0.76689 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 -0.72349 -0.34750 -0.31707 0.21893 0.17315 A23 D38 R19 R9 R6 1 0.13721 -0.13499 0.13220 0.11048 -0.09423 RFO step: Lambda0=1.558452703D-06 Lambda=-1.20857756D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380311 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55804 0.00052 0.00000 0.00096 0.00096 2.55900 R2 2.73680 -0.00010 0.00000 -0.00046 -0.00046 2.73634 R3 2.05543 0.00001 0.00000 -0.00004 -0.00004 2.05539 R4 2.75701 0.00000 0.00000 -0.00050 -0.00050 2.75651 R5 2.06103 0.00002 0.00000 -0.00002 -0.00002 2.06101 R6 2.75777 0.00025 0.00000 -0.00002 -0.00002 2.75776 R7 2.58924 0.00056 0.00000 0.00079 0.00079 2.59003 R8 2.76165 -0.00010 0.00000 -0.00056 -0.00056 2.76109 R9 2.59249 -0.00010 0.00000 0.00021 0.00021 2.59270 R10 2.55819 0.00052 0.00000 0.00097 0.00097 2.55915 R11 2.05846 0.00001 0.00000 -0.00007 -0.00007 2.05839 R12 2.06015 0.00001 0.00000 -0.00003 -0.00003 2.06011 R13 2.04817 0.00001 0.00000 0.00013 0.00013 2.04830 R14 2.04796 0.00001 0.00000 0.00005 0.00005 2.04801 R15 3.92990 0.00023 0.00000 -0.00558 -0.00558 3.92432 R16 2.05059 0.00003 0.00000 -0.00015 -0.00015 2.05044 R17 2.04603 -0.00002 0.00000 -0.00025 -0.00025 2.04579 R18 2.69840 0.00006 0.00000 -0.00015 -0.00015 2.69825 R19 2.74698 0.00018 0.00000 0.00115 0.00115 2.74812 A1 2.09756 -0.00003 0.00000 0.00001 0.00001 2.09757 A2 2.12733 0.00003 0.00000 -0.00015 -0.00015 2.12718 A3 2.05830 0.00000 0.00000 0.00013 0.00013 2.05843 A4 2.12403 0.00004 0.00000 -0.00021 -0.00021 2.12382 A5 2.11731 0.00000 0.00000 -0.00008 -0.00008 2.11722 A6 2.04180 -0.00004 0.00000 0.00029 0.00029 2.04208 A7 2.06223 -0.00007 0.00000 0.00008 0.00008 2.06231 A8 2.10305 -0.00033 0.00000 0.00008 0.00007 2.10312 A9 2.10973 0.00041 0.00000 0.00031 0.00031 2.11004 A10 2.05057 0.00010 0.00000 0.00040 0.00040 2.05098 A11 2.12293 0.00005 0.00000 -0.00077 -0.00077 2.12216 A12 2.10276 -0.00013 0.00000 0.00052 0.00052 2.10328 A13 2.12281 0.00000 0.00000 -0.00037 -0.00037 2.12244 A14 2.04177 -0.00001 0.00000 0.00028 0.00028 2.04205 A15 2.11843 0.00002 0.00000 0.00010 0.00010 2.11853 A16 2.10878 -0.00004 0.00000 0.00005 0.00005 2.10882 A17 2.05317 0.00001 0.00000 0.00011 0.00011 2.05328 A18 2.12123 0.00004 0.00000 -0.00016 -0.00016 2.12108 A19 2.16361 0.00010 0.00000 0.00032 0.00032 2.16393 A20 2.13093 -0.00005 0.00000 0.00036 0.00036 2.13129 A21 1.66797 0.00084 0.00000 0.00444 0.00444 1.67241 A22 1.97950 -0.00008 0.00000 -0.00083 -0.00084 1.97867 A23 1.43573 -0.00014 0.00000 -0.00153 -0.00153 1.43419 A24 1.73028 -0.00056 0.00000 -0.00237 -0.00237 1.72791 A25 2.14752 -0.00013 0.00000 -0.00082 -0.00082 2.14670 A26 2.12598 0.00005 0.00000 0.00028 0.00028 2.12626 A27 1.94734 0.00004 0.00000 0.00021 0.00021 1.94755 A28 2.24716 -0.00009 0.00000 0.00018 0.00018 2.24735 A29 2.12842 0.00072 0.00000 -0.00043 -0.00043 2.12800 D1 0.01866 -0.00003 0.00000 0.00206 0.00206 0.02072 D2 -3.13369 0.00000 0.00000 0.00088 0.00088 -3.13281 D3 -3.12370 -0.00004 0.00000 0.00107 0.00107 -3.12263 D4 0.00713 -0.00002 0.00000 -0.00011 -0.00011 0.00702 D5 0.00516 -0.00003 0.00000 -0.00047 -0.00047 0.00468 D6 -3.13647 0.00000 0.00000 -0.00142 -0.00142 -3.13789 D7 -3.13570 -0.00002 0.00000 0.00047 0.00047 -3.13522 D8 0.00586 0.00001 0.00000 -0.00047 -0.00047 0.00539 D9 -0.02889 0.00009 0.00000 -0.00135 -0.00135 -0.03024 D10 -3.03467 -0.00006 0.00000 -0.00522 -0.00522 -3.03989 D11 3.12302 0.00007 0.00000 -0.00022 -0.00022 3.12280 D12 0.11724 -0.00008 0.00000 -0.00409 -0.00409 0.11315 D13 0.01588 -0.00010 0.00000 -0.00084 -0.00084 0.01504 D14 -3.00006 -0.00022 0.00000 -0.00229 -0.00229 -3.00235 D15 3.02111 -0.00001 0.00000 0.00303 0.00303 3.02414 D16 0.00518 -0.00013 0.00000 0.00158 0.00158 0.00676 D17 -2.88869 0.00009 0.00000 0.00463 0.00463 -2.88406 D18 0.09838 -0.00018 0.00000 0.00330 0.00330 0.10168 D19 1.92132 -0.00031 0.00000 0.00351 0.00351 1.92483 D20 0.39244 -0.00002 0.00000 0.00067 0.00067 0.39312 D21 -2.90367 -0.00029 0.00000 -0.00066 -0.00066 -2.90433 D22 -1.08074 -0.00042 0.00000 -0.00045 -0.00045 -1.08118 D23 0.00676 0.00005 0.00000 0.00241 0.00241 0.00917 D24 3.12873 0.00002 0.00000 0.00275 0.00275 3.13149 D25 3.02422 0.00018 0.00000 0.00374 0.00374 3.02797 D26 -0.13699 0.00016 0.00000 0.00409 0.00409 -0.13290 D27 -0.49354 -0.00009 0.00000 -0.00501 -0.00501 -0.49855 D28 3.05159 0.00002 0.00000 -0.00402 -0.00402 3.04758 D29 2.77742 -0.00024 0.00000 -0.00649 -0.00649 2.77092 D30 0.03936 -0.00013 0.00000 -0.00549 -0.00549 0.03387 D31 -0.01785 0.00002 0.00000 -0.00181 -0.00181 -0.01966 D32 3.12378 -0.00001 0.00000 -0.00082 -0.00082 3.12295 D33 -3.13897 0.00005 0.00000 -0.00216 -0.00216 -3.14113 D34 0.00266 0.00002 0.00000 -0.00118 -0.00118 0.00148 D35 0.99791 -0.00003 0.00000 -0.00656 -0.00656 0.99135 D36 -1.15915 -0.00004 0.00000 -0.00641 -0.00641 -1.16556 D37 -3.12448 0.00001 0.00000 -0.00557 -0.00558 -3.13006 D38 1.81050 0.00012 0.00000 0.00572 0.00572 1.81623 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.014065 0.001800 NO RMS Displacement 0.003800 0.001200 NO Predicted change in Energy=-5.263630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208313 0.187687 0.357085 2 6 0 -2.275991 1.040412 -0.130149 3 6 0 -0.983361 0.567778 -0.613347 4 6 0 -0.695186 -0.860096 -0.524987 5 6 0 -1.734932 -1.725597 0.026981 6 6 0 -2.928218 -1.230913 0.433597 7 1 0 0.866214 1.191361 -1.564337 8 1 0 -4.179703 0.534673 0.702075 9 1 0 -2.464398 2.113072 -0.188495 10 6 0 -0.013203 1.459541 -0.990254 11 6 0 0.550968 -1.360556 -0.806096 12 1 0 -1.514768 -2.791042 0.080108 13 1 0 -3.709487 -1.880134 0.829313 14 1 0 1.235148 -0.886084 -1.501869 15 16 0 1.757325 -0.263696 0.885122 16 8 0 3.054415 -0.805201 0.633938 17 1 0 -0.130891 2.528789 -0.858383 18 1 0 0.792821 -2.405586 -0.659792 19 8 0 1.259028 1.073492 0.605027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354165 0.000000 3 C 2.456954 1.458683 0.000000 4 C 2.862116 2.503353 1.459341 0.000000 5 C 2.437309 2.822808 2.496888 1.461107 0.000000 6 C 1.448010 2.429429 2.848482 2.458215 1.354245 7 H 4.615300 3.457330 2.171213 2.779693 4.219822 8 H 1.087666 2.138338 3.456593 3.948788 3.397276 9 H 2.134988 1.090642 2.182178 3.476070 3.913302 10 C 3.693462 2.456758 1.370586 2.462171 3.760880 11 C 4.228740 3.770046 2.471799 1.371999 2.460205 12 H 3.437679 3.911996 3.470583 2.183211 1.089251 13 H 2.179463 3.391913 3.937678 3.458413 2.136934 14 H 4.934880 4.233332 2.797314 2.163599 3.444349 15 S 5.013994 4.358797 3.232355 2.891178 3.881935 16 O 6.346987 5.692394 4.443470 3.925000 4.914608 17 H 4.053227 2.710543 2.152281 3.451684 4.632129 18 H 4.875262 4.644678 3.463795 2.149622 2.706211 19 O 4.561060 3.610808 2.601632 2.972313 4.139183 6 7 8 9 10 6 C 0.000000 7 H 4.925126 0.000000 8 H 2.180732 5.570381 0.000000 9 H 3.432836 3.719606 2.495341 0.000000 10 C 4.214641 1.083912 4.591196 2.660503 0.000000 11 C 3.695724 2.680782 5.314670 4.641115 2.881866 12 H 2.134666 4.922683 4.306868 5.002427 4.633339 13 H 1.090166 6.008384 2.463451 4.304866 5.303467 14 H 4.604188 2.110874 6.016356 4.940296 2.705935 15 S 4.805590 2.985149 5.993263 4.962320 3.101830 16 O 6.001106 3.688752 7.357471 6.296825 4.144555 17 H 4.861030 1.811437 4.775396 2.463092 1.083759 18 H 4.052343 3.709665 5.935133 5.590158 3.962081 19 O 4.782541 2.207789 5.466218 3.946429 2.076663 11 12 13 14 15 11 C 0.000000 12 H 2.664378 0.000000 13 H 4.593038 2.491556 0.000000 14 H 1.085047 3.700481 5.556254 0.000000 15 S 2.349174 4.212140 5.701055 2.521460 0.000000 16 O 2.940981 5.012756 6.851571 2.806768 1.427853 17 H 3.949009 5.576423 5.923957 3.733831 3.795148 18 H 1.082583 2.453771 4.771195 1.792662 2.811534 19 O 2.901242 4.785824 5.784492 2.877415 1.454244 16 17 18 19 16 O 0.000000 17 H 4.846513 0.000000 18 H 3.057741 5.024017 0.000000 19 O 2.598795 2.488239 3.731099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010201 0.273475 -0.592754 2 6 0 2.129036 1.198176 -0.143045 3 6 0 0.884593 0.814693 0.514267 4 6 0 0.585110 -0.607500 0.646006 5 6 0 1.567283 -1.555208 0.124452 6 6 0 2.719877 -1.138062 -0.451307 7 1 0 -0.868238 1.588767 1.535323 8 1 0 3.947012 0.555975 -1.067722 9 1 0 2.325321 2.265922 -0.247402 10 6 0 -0.044225 1.763844 0.853257 11 6 0 -0.631633 -1.046403 1.103478 12 1 0 1.339875 -2.614615 0.235851 13 1 0 3.459631 -1.846509 -0.824573 14 1 0 -1.247788 -0.472315 1.787660 15 16 0 -1.984301 -0.168050 -0.604563 16 8 0 -3.254633 -0.650853 -0.166475 17 1 0 0.064219 2.803764 0.568054 18 1 0 -0.889104 -2.097757 1.122138 19 8 0 -1.458312 1.186788 -0.553830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116864 0.6908463 0.5919720 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 337.3237438110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000973 -0.000155 -0.000567 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372727078638E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017147 -0.000051579 0.000009684 2 6 0.000025118 0.000014065 -0.000050224 3 6 -0.000102606 -0.000057410 -0.000076978 4 6 0.000098938 0.000028207 0.000099852 5 6 0.000082613 0.000009837 -0.000013156 6 6 -0.000038718 0.000030745 0.000011506 7 1 -0.000001988 0.000036621 -0.000041412 8 1 0.000005755 0.000001933 0.000015927 9 1 0.000006735 0.000000174 0.000001338 10 6 0.000090970 -0.000001485 0.000163417 11 6 -0.000082817 -0.000006003 -0.000006298 12 1 -0.000000863 0.000000805 0.000003727 13 1 -0.000005106 -0.000001450 -0.000013450 14 1 0.000003733 0.000028718 0.000006831 15 16 -0.000208059 0.000079568 -0.000091408 16 8 0.000050053 0.000036477 0.000013005 17 1 -0.000005082 0.000008856 -0.000020769 18 1 -0.000003857 -0.000001660 0.000023816 19 8 0.000102328 -0.000156421 -0.000035409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208059 RMS 0.000059544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000187888 RMS 0.000051752 Search for a saddle point. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 15 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04531 0.00110 0.00674 0.00994 0.01290 Eigenvalues --- 0.01629 0.01961 0.02268 0.02605 0.02740 Eigenvalues --- 0.03000 0.03074 0.03143 0.03539 0.04351 Eigenvalues --- 0.04737 0.07755 0.08387 0.09990 0.10314 Eigenvalues --- 0.10331 0.10924 0.11040 0.11434 0.12447 Eigenvalues --- 0.13585 0.15636 0.15807 0.16499 0.17695 Eigenvalues --- 0.23965 0.24007 0.24732 0.25566 0.25775 Eigenvalues --- 0.26350 0.26452 0.27476 0.28118 0.29722 Eigenvalues --- 0.30403 0.38239 0.42376 0.47236 0.48927 Eigenvalues --- 0.52591 0.53823 0.60786 0.63979 0.73695 Eigenvalues --- 0.77172 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 -0.72701 -0.34870 -0.32305 0.22571 0.18549 R19 A23 R9 D22 A28 1 0.13687 0.11473 0.11081 0.10695 -0.10127 RFO step: Lambda0=3.639315647D-07 Lambda=-3.68471718D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00728267 RMS(Int)= 0.00005626 Iteration 2 RMS(Cart)= 0.00008604 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55900 0.00004 0.00000 -0.00065 -0.00065 2.55835 R2 2.73634 -0.00002 0.00000 0.00045 0.00045 2.73680 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R4 2.75651 -0.00003 0.00000 0.00027 0.00027 2.75678 R5 2.06101 0.00000 0.00000 -0.00004 -0.00004 2.06098 R6 2.75776 -0.00005 0.00000 0.00020 0.00020 2.75796 R7 2.59003 0.00003 0.00000 -0.00066 -0.00066 2.58937 R8 2.76109 -0.00005 0.00000 0.00056 0.00056 2.76165 R9 2.59270 -0.00009 0.00000 -0.00086 -0.00086 2.59184 R10 2.55915 0.00004 0.00000 -0.00074 -0.00074 2.55841 R11 2.05839 0.00000 0.00000 0.00002 0.00002 2.05840 R12 2.06011 0.00000 0.00000 -0.00006 -0.00006 2.06006 R13 2.04830 0.00001 0.00000 0.00031 0.00031 2.04861 R14 2.04801 0.00001 0.00000 -0.00004 -0.00004 2.04797 R15 3.92432 -0.00011 0.00000 0.00254 0.00254 3.92687 R16 2.05044 0.00001 0.00000 -0.00006 -0.00006 2.05039 R17 2.04579 0.00000 0.00000 0.00007 0.00007 2.04586 R18 2.69825 0.00003 0.00000 -0.00079 -0.00079 2.69746 R19 2.74812 -0.00018 0.00000 -0.00321 -0.00321 2.74491 A1 2.09757 0.00000 0.00000 0.00007 0.00007 2.09765 A2 2.12718 0.00000 0.00000 0.00006 0.00006 2.12724 A3 2.05843 0.00000 0.00000 -0.00014 -0.00014 2.05829 A4 2.12382 -0.00001 0.00000 0.00015 0.00015 2.12397 A5 2.11722 0.00001 0.00000 0.00016 0.00016 2.11738 A6 2.04208 0.00000 0.00000 -0.00032 -0.00032 2.04177 A7 2.06231 0.00002 0.00000 -0.00027 -0.00027 2.06204 A8 2.10312 0.00006 0.00000 0.00099 0.00099 2.10412 A9 2.11004 -0.00008 0.00000 -0.00043 -0.00043 2.10961 A10 2.05098 0.00001 0.00000 -0.00011 -0.00012 2.05086 A11 2.12216 0.00000 0.00000 0.00129 0.00129 2.12345 A12 2.10328 -0.00001 0.00000 -0.00071 -0.00071 2.10257 A13 2.12244 0.00000 0.00000 0.00012 0.00012 2.12255 A14 2.04205 0.00000 0.00000 -0.00011 -0.00011 2.04195 A15 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11852 A16 2.10882 -0.00001 0.00000 -0.00010 -0.00010 2.10872 A17 2.05328 0.00000 0.00000 -0.00004 -0.00004 2.05325 A18 2.12108 0.00000 0.00000 0.00014 0.00014 2.12122 A19 2.16393 0.00002 0.00000 -0.00031 -0.00031 2.16362 A20 2.13129 0.00001 0.00000 0.00145 0.00145 2.13274 A21 1.67241 -0.00018 0.00000 0.00185 0.00185 1.67426 A22 1.97867 -0.00002 0.00000 -0.00148 -0.00148 1.97719 A23 1.43419 0.00002 0.00000 -0.00053 -0.00053 1.43367 A24 1.72791 0.00016 0.00000 0.00059 0.00059 1.72849 A25 2.14670 -0.00001 0.00000 -0.00043 -0.00043 2.14627 A26 2.12626 0.00000 0.00000 0.00016 0.00016 2.12642 A27 1.94755 0.00002 0.00000 0.00171 0.00171 1.94926 A28 2.24735 -0.00011 0.00000 0.00409 0.00409 2.25143 A29 2.12800 -0.00019 0.00000 0.00356 0.00356 2.13155 D1 0.02072 0.00000 0.00000 0.00240 0.00240 0.02312 D2 -3.13281 0.00001 0.00000 0.00223 0.00223 -3.13058 D3 -3.12263 0.00000 0.00000 0.00075 0.00075 -3.12189 D4 0.00702 0.00000 0.00000 0.00057 0.00057 0.00760 D5 0.00468 0.00001 0.00000 0.00192 0.00192 0.00660 D6 -3.13789 0.00000 0.00000 0.00176 0.00176 -3.13613 D7 -3.13522 0.00002 0.00000 0.00351 0.00351 -3.13171 D8 0.00539 0.00001 0.00000 0.00335 0.00335 0.00874 D9 -0.03024 -0.00002 0.00000 -0.00461 -0.00461 -0.03485 D10 -3.03989 0.00003 0.00000 -0.00707 -0.00707 -3.04696 D11 3.12280 -0.00002 0.00000 -0.00445 -0.00445 3.11835 D12 0.11315 0.00003 0.00000 -0.00691 -0.00691 0.10624 D13 0.01504 0.00002 0.00000 0.00264 0.00264 0.01767 D14 -3.00235 0.00002 0.00000 -0.00161 -0.00161 -3.00396 D15 3.02414 -0.00002 0.00000 0.00522 0.00522 3.02936 D16 0.00676 -0.00001 0.00000 0.00098 0.00097 0.00773 D17 -2.88406 0.00001 0.00000 0.00801 0.00801 -2.87604 D18 0.10168 0.00003 0.00000 0.00508 0.00508 0.10676 D19 1.92483 0.00010 0.00000 0.00743 0.00743 1.93226 D20 0.39312 0.00005 0.00000 0.00547 0.00547 0.39859 D21 -2.90433 0.00007 0.00000 0.00254 0.00254 -2.90180 D22 -1.08118 0.00014 0.00000 0.00489 0.00489 -1.07630 D23 0.00917 0.00000 0.00000 0.00149 0.00149 0.01065 D24 3.13149 0.00000 0.00000 0.00146 0.00147 3.13295 D25 3.02797 -0.00001 0.00000 0.00583 0.00582 3.03379 D26 -0.13290 -0.00001 0.00000 0.00581 0.00580 -0.12710 D27 -0.49855 0.00001 0.00000 0.00317 0.00317 -0.49538 D28 3.04758 -0.00002 0.00000 -0.00168 -0.00168 3.04590 D29 2.77092 0.00002 0.00000 -0.00124 -0.00124 2.76968 D30 0.03387 -0.00001 0.00000 -0.00609 -0.00609 0.02777 D31 -0.01966 -0.00001 0.00000 -0.00385 -0.00385 -0.02351 D32 3.12295 -0.00001 0.00000 -0.00369 -0.00369 3.11927 D33 -3.14113 -0.00001 0.00000 -0.00383 -0.00383 3.13822 D34 0.00148 -0.00001 0.00000 -0.00366 -0.00366 -0.00218 D35 0.99135 0.00000 0.00000 -0.01849 -0.01849 0.97286 D36 -1.16556 -0.00003 0.00000 -0.01798 -0.01798 -1.18355 D37 -3.13006 0.00001 0.00000 -0.01637 -0.01637 3.13676 D38 1.81623 0.00008 0.00000 0.02469 0.02469 1.84092 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.033992 0.001800 NO RMS Displacement 0.007274 0.001200 NO Predicted change in Energy=-1.660520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208856 0.186608 0.357271 2 6 0 -2.276641 1.040729 -0.126755 3 6 0 -0.983810 0.569836 -0.611538 4 6 0 -0.693583 -0.857698 -0.522636 5 6 0 -1.733020 -1.724725 0.028300 6 6 0 -2.927830 -1.232164 0.431698 7 1 0 0.858942 1.193932 -1.574548 8 1 0 -4.180531 0.532330 0.702733 9 1 0 -2.464846 2.113588 -0.181603 10 6 0 -0.016037 1.461630 -0.993196 11 6 0 0.551372 -1.358356 -0.806457 12 1 0 -1.510794 -2.789665 0.083142 13 1 0 -3.709906 -1.882805 0.823383 14 1 0 1.234400 -0.882911 -1.502652 15 16 0 1.755773 -0.263977 0.883372 16 8 0 3.049808 -0.820283 0.651926 17 1 0 -0.131648 2.531017 -0.860772 18 1 0 0.794255 -2.402892 -0.658067 19 8 0 1.270422 1.073704 0.591940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353820 0.000000 3 C 2.456885 1.458824 0.000000 4 C 2.862063 2.503361 1.459448 0.000000 5 C 2.437110 2.822641 2.497143 1.461402 0.000000 6 C 1.448250 2.429395 2.848641 2.458217 1.353852 7 H 4.614499 3.457087 2.170857 2.779576 4.219710 8 H 1.087667 2.138064 3.456550 3.948735 3.396979 9 H 2.134757 1.090621 2.182082 3.475948 3.913090 10 C 3.693715 2.457276 1.370235 2.461662 3.760897 11 C 4.228532 3.770313 2.472387 1.371541 2.459572 12 H 3.437551 3.911840 3.470812 2.183414 1.089260 13 H 2.179629 3.391764 3.937771 3.458441 2.136638 14 H 4.934137 4.233308 2.797323 2.162912 3.443552 15 S 5.012719 4.356946 3.230374 2.885951 3.877707 16 O 6.345985 5.695680 4.449590 3.923516 4.907379 17 H 4.055747 2.713067 2.152795 3.451593 4.633161 18 H 4.874558 4.644483 3.464216 2.149333 2.705205 19 O 4.572301 3.619290 2.604574 2.971516 4.143617 6 7 8 9 10 6 C 0.000000 7 H 4.924490 0.000000 8 H 2.180862 5.569561 0.000000 9 H 3.432862 3.719359 2.495195 0.000000 10 C 4.214900 1.084076 4.591599 2.660902 0.000000 11 C 3.695104 2.683046 5.314438 4.641380 2.882559 12 H 2.134312 4.922665 4.306627 5.002218 4.633175 13 H 1.090135 6.007558 2.463518 4.304802 5.303760 14 H 4.603026 2.111733 6.015655 4.940506 2.705552 15 S 4.803908 2.995192 5.992198 4.959901 3.104600 16 O 5.995857 3.716738 7.355946 6.301887 4.160884 17 H 4.863192 1.810674 4.778362 2.465630 1.083739 18 H 4.051186 3.712313 5.934290 5.589933 3.962754 19 O 4.792496 2.208492 5.478890 3.953727 2.078008 11 12 13 14 15 11 C 0.000000 12 H 2.663186 0.000000 13 H 4.592376 2.491273 0.000000 14 H 1.085018 3.699533 5.554853 0.000000 15 S 2.346011 4.205939 5.700688 2.519528 0.000000 16 O 2.942548 5.000107 6.844858 2.818126 1.427434 17 H 3.949264 5.576977 5.926392 3.732694 3.796892 18 H 1.082621 2.451986 4.769974 1.793709 2.806334 19 O 2.896111 4.787447 5.796393 2.866524 1.452546 16 17 18 19 16 O 0.000000 17 H 4.862214 0.000000 18 H 3.050943 5.024126 0.000000 19 O 2.599423 2.489966 3.725047 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011054 0.266292 -0.595612 2 6 0 2.131353 1.195079 -0.152544 3 6 0 0.886701 0.818097 0.508434 4 6 0 0.583100 -0.602799 0.645809 5 6 0 1.563329 -1.555464 0.128821 6 6 0 2.717990 -1.144085 -0.446018 7 1 0 -0.856449 1.601017 1.538522 8 1 0 3.948226 0.544122 -1.072623 9 1 0 2.328633 2.261811 -0.264872 10 6 0 -0.037688 1.770659 0.848542 11 6 0 -0.632569 -1.037851 1.108415 12 1 0 1.332210 -2.613766 0.243142 13 1 0 3.457634 -1.856021 -0.812717 14 1 0 -1.246262 -0.459039 1.790779 15 16 0 -1.982916 -0.166825 -0.600867 16 8 0 -3.252539 -0.663371 -0.177706 17 1 0 0.070003 2.809331 0.558622 18 1 0 -0.892802 -2.088518 1.129525 19 8 0 -1.466730 1.189707 -0.543742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096414 0.6911578 0.5916964 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 337.3104811362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001615 -0.000157 0.000303 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371747901795E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203375 -0.000295937 0.000186095 2 6 0.000368627 0.000260001 -0.000076927 3 6 -0.000166339 -0.000218257 -0.000004399 4 6 -0.000663961 -0.000121837 -0.000158993 5 6 0.000455407 -0.000044018 -0.000040587 6 6 -0.000360315 0.000242175 0.000108790 7 1 0.000090117 -0.000047306 0.000208233 8 1 -0.000023381 -0.000011617 -0.000017003 9 1 -0.000013549 0.000019129 -0.000043126 10 6 0.000218143 0.000192790 -0.000292523 11 6 0.000208633 -0.000076462 0.000084359 12 1 -0.000011394 -0.000021331 -0.000069428 13 1 -0.000008307 0.000007170 0.000051943 14 1 0.000054339 -0.000038710 -0.000081603 15 16 0.000380135 -0.000629666 0.000428057 16 8 0.000143144 -0.000033793 -0.000106695 17 1 -0.000104796 -0.000022863 0.000035029 18 1 -0.000023641 -0.000062649 -0.000155124 19 8 -0.000339488 0.000903181 -0.000056097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903181 RMS 0.000243384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950413 RMS 0.000247417 Search for a saddle point. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03523 -0.00117 0.00704 0.00970 0.01323 Eigenvalues --- 0.01665 0.01991 0.02233 0.02636 0.02756 Eigenvalues --- 0.03034 0.03069 0.03107 0.03655 0.04308 Eigenvalues --- 0.04753 0.07764 0.08242 0.09995 0.10290 Eigenvalues --- 0.10543 0.10924 0.11041 0.11435 0.12427 Eigenvalues --- 0.13648 0.15629 0.15801 0.16472 0.17710 Eigenvalues --- 0.23865 0.24006 0.24736 0.25572 0.25772 Eigenvalues --- 0.26347 0.26431 0.27457 0.28117 0.29366 Eigenvalues --- 0.30341 0.38200 0.42554 0.47232 0.48932 Eigenvalues --- 0.52597 0.53827 0.60944 0.64082 0.73794 Eigenvalues --- 0.77489 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 0.71619 0.32376 0.28568 -0.24501 -0.16522 A23 R19 D38 D21 R9 1 -0.14184 -0.12947 0.12479 -0.11387 -0.10631 RFO step: Lambda0=1.395720480D-06 Lambda=-1.17869877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07205818 RMS(Int)= 0.02334269 Iteration 2 RMS(Cart)= 0.04972752 RMS(Int)= 0.00160474 Iteration 3 RMS(Cart)= 0.00285781 RMS(Int)= 0.00043541 Iteration 4 RMS(Cart)= 0.00000765 RMS(Int)= 0.00043540 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55835 0.00034 0.00000 0.00974 0.00979 2.56814 R2 2.73680 -0.00015 0.00000 -0.00773 -0.00758 2.72921 R3 2.05539 0.00001 0.00000 -0.00023 -0.00023 2.05516 R4 2.75678 -0.00003 0.00000 -0.00513 -0.00523 2.75155 R5 2.06098 0.00002 0.00000 0.00053 0.00053 2.06150 R6 2.75796 0.00018 0.00000 -0.01440 -0.01455 2.74341 R7 2.58937 0.00045 0.00000 0.01866 0.01866 2.60803 R8 2.76165 -0.00008 0.00000 -0.00845 -0.00848 2.75317 R9 2.59184 0.00031 0.00000 0.01482 0.01482 2.60666 R10 2.55841 0.00038 0.00000 0.01022 0.01032 2.56873 R11 2.05840 0.00002 0.00000 0.00010 0.00010 2.05851 R12 2.06006 0.00002 0.00000 0.00102 0.00102 2.06107 R13 2.04861 -0.00003 0.00000 -0.00239 -0.00239 2.04621 R14 2.04797 -0.00001 0.00000 0.00485 0.00485 2.05282 R15 3.92687 0.00027 0.00000 -0.15079 -0.15079 3.77608 R16 2.05039 0.00007 0.00000 0.00133 0.00133 2.05171 R17 2.04586 0.00003 0.00000 0.00092 0.00092 2.04678 R18 2.69746 0.00016 0.00000 0.00465 0.00465 2.70211 R19 2.74491 0.00085 0.00000 0.05959 0.05959 2.80450 A1 2.09765 -0.00003 0.00000 -0.00202 -0.00240 2.09525 A2 2.12724 0.00003 0.00000 -0.00006 0.00009 2.12733 A3 2.05829 0.00000 0.00000 0.00212 0.00227 2.06056 A4 2.12397 0.00008 0.00000 -0.00183 -0.00243 2.12154 A5 2.11738 -0.00003 0.00000 -0.00492 -0.00463 2.11276 A6 2.04177 -0.00005 0.00000 0.00673 0.00703 2.04879 A7 2.06204 -0.00006 0.00000 0.00397 0.00315 2.06519 A8 2.10412 -0.00065 0.00000 -0.03010 -0.02966 2.07446 A9 2.10961 0.00072 0.00000 0.02600 0.02638 2.13599 A10 2.05086 0.00003 0.00000 0.00389 0.00262 2.05348 A11 2.12345 0.00011 0.00000 -0.02117 -0.02119 2.10227 A12 2.10257 -0.00013 0.00000 0.01111 0.01088 2.11344 A13 2.12255 0.00004 0.00000 -0.00216 -0.00263 2.11992 A14 2.04195 -0.00003 0.00000 0.00193 0.00216 2.04410 A15 2.11852 -0.00001 0.00000 0.00034 0.00057 2.11909 A16 2.10872 -0.00004 0.00000 -0.00050 -0.00079 2.10793 A17 2.05325 0.00000 0.00000 0.00127 0.00142 2.05467 A18 2.12122 0.00004 0.00000 -0.00078 -0.00063 2.12059 A19 2.16362 0.00018 0.00000 0.02217 0.02231 2.18593 A20 2.13274 -0.00029 0.00000 -0.04884 -0.04793 2.08481 A21 1.67426 0.00095 0.00000 0.09341 0.09367 1.76793 A22 1.97719 0.00009 0.00000 0.02821 0.02716 2.00435 A23 1.43367 -0.00023 0.00000 -0.04064 -0.04140 1.39226 A24 1.72849 -0.00062 0.00000 -0.06523 -0.06381 1.66468 A25 2.14627 0.00004 0.00000 0.01202 0.01177 2.15805 A26 2.12642 -0.00003 0.00000 -0.00135 -0.00160 2.12482 A27 1.94926 -0.00007 0.00000 -0.02566 -0.02592 1.92334 A28 2.25143 -0.00015 0.00000 -0.04909 -0.04909 2.20234 A29 2.13155 0.00071 0.00000 0.02594 0.02594 2.15749 D1 0.02312 -0.00006 0.00000 0.00868 0.00879 0.03191 D2 -3.13058 -0.00002 0.00000 0.00610 0.00604 -3.12455 D3 -3.12189 -0.00003 0.00000 0.02224 0.02240 -3.09948 D4 0.00760 0.00000 0.00000 0.01966 0.01965 0.02725 D5 0.00660 -0.00003 0.00000 -0.04397 -0.04377 -0.03717 D6 -3.13613 0.00000 0.00000 -0.04122 -0.04114 3.10591 D7 -3.13171 -0.00006 0.00000 -0.05700 -0.05686 3.09461 D8 0.00874 -0.00002 0.00000 -0.05425 -0.05423 -0.04549 D9 -0.03485 0.00013 0.00000 0.06094 0.06079 0.02594 D10 -3.04696 0.00000 0.00000 0.06007 0.05979 -2.98718 D11 3.11835 0.00009 0.00000 0.06349 0.06352 -3.10132 D12 0.10624 -0.00003 0.00000 0.06262 0.06252 0.16876 D13 0.01767 -0.00010 0.00000 -0.09424 -0.09432 -0.07665 D14 -3.00396 -0.00014 0.00000 -0.03670 -0.03725 -3.04121 D15 3.02936 -0.00008 0.00000 -0.09772 -0.09769 2.93167 D16 0.00773 -0.00012 0.00000 -0.04018 -0.04062 -0.03289 D17 -2.87604 -0.00006 0.00000 0.06594 0.06624 -2.80980 D18 0.10676 -0.00024 0.00000 0.08084 0.08129 0.18805 D19 1.93226 -0.00043 0.00000 0.05180 0.05103 1.98328 D20 0.39859 -0.00013 0.00000 0.06684 0.06716 0.46575 D21 -2.90180 -0.00030 0.00000 0.08175 0.08221 -2.81959 D22 -1.07630 -0.00050 0.00000 0.05271 0.05195 -1.02435 D23 0.01065 0.00001 0.00000 0.06309 0.06310 0.07375 D24 3.13295 -0.00002 0.00000 0.06969 0.06987 -3.08036 D25 3.03379 0.00007 0.00000 0.00395 0.00333 3.03712 D26 -0.12710 0.00003 0.00000 0.01054 0.01010 -0.11699 D27 -0.49538 -0.00002 0.00000 0.04528 0.04537 -0.45001 D28 3.04590 0.00016 0.00000 0.09786 0.09787 -3.13942 D29 2.76968 -0.00007 0.00000 0.10508 0.10508 2.87476 D30 0.02777 0.00011 0.00000 0.15766 0.15757 0.18535 D31 -0.02351 0.00006 0.00000 0.00622 0.00622 -0.01729 D32 3.11927 0.00002 0.00000 0.00336 0.00349 3.12276 D33 3.13822 0.00009 0.00000 -0.00068 -0.00086 3.13736 D34 -0.00218 0.00005 0.00000 -0.00354 -0.00359 -0.00578 D35 0.97286 0.00021 0.00000 -0.30145 -0.30109 0.67176 D36 -1.18355 0.00013 0.00000 -0.31346 -0.31220 -1.49575 D37 3.13676 0.00001 0.00000 -0.34290 -0.34452 2.79224 D38 1.84092 -0.00014 0.00000 0.27072 0.27072 2.11164 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.463278 0.001800 NO RMS Displacement 0.095409 0.001200 NO Predicted change in Energy=-3.968856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.200901 0.183123 0.355122 2 6 0 -2.269869 1.028576 -0.159920 3 6 0 -0.979625 0.545516 -0.631117 4 6 0 -0.713787 -0.880378 -0.570044 5 6 0 -1.720959 -1.730024 0.051486 6 6 0 -2.907411 -1.225280 0.481943 7 1 0 0.855982 1.260561 -1.590894 8 1 0 -4.180629 0.532204 0.672968 9 1 0 -2.468275 2.097619 -0.248485 10 6 0 -0.007776 1.464721 -0.970638 11 6 0 0.533373 -1.373440 -0.892819 12 1 0 -1.487161 -2.789785 0.145572 13 1 0 -3.668836 -1.863765 0.931540 14 1 0 1.225323 -0.869130 -1.560400 15 16 0 1.705189 -0.235342 0.940999 16 8 0 2.993166 -0.854844 0.897083 17 1 0 -0.151251 2.511532 -0.718326 18 1 0 0.754074 -2.433199 -0.856406 19 8 0 1.366845 1.119234 0.437875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358999 0.000000 3 C 2.457247 1.456058 0.000000 4 C 2.858794 2.496738 1.451748 0.000000 5 C 2.437736 2.820615 2.488695 1.456913 0.000000 6 C 1.444237 2.428645 2.844465 2.457158 1.359312 7 H 4.626677 3.445641 2.191326 2.844279 4.275703 8 H 1.087544 2.142684 3.456479 3.944549 3.399102 9 H 2.136908 1.090899 2.184379 3.471325 3.911434 10 C 3.687299 2.442242 1.380109 2.481615 3.766448 11 C 4.233798 3.763640 2.457649 1.379384 2.469995 12 H 3.437877 3.909711 3.461946 2.180837 1.089315 13 H 2.177378 3.393234 3.934259 3.457474 2.141637 14 H 4.936387 4.216515 2.779673 2.177402 3.466972 15 S 4.958637 4.314000 3.207727 2.924169 3.842368 16 O 6.303773 5.688942 4.481012 3.986804 4.868670 17 H 3.984237 2.645660 2.135189 3.441437 4.587744 18 H 4.894360 4.649001 3.453868 2.155892 2.728463 19 O 4.663417 3.686633 2.641556 3.056694 4.219254 6 7 8 9 10 6 C 0.000000 7 H 4.963787 0.000000 8 H 2.178606 5.569832 0.000000 9 H 3.430456 3.681496 2.496349 0.000000 10 C 4.213547 1.082810 4.580800 2.641234 0.000000 11 C 3.708223 2.743965 5.320243 4.633930 2.890338 12 H 2.139610 4.991085 4.309121 5.000458 4.640617 13 H 1.090674 6.049633 2.463627 4.304227 5.300987 14 H 4.623581 2.161695 6.014648 4.915830 2.704665 15 S 4.739914 3.060941 5.941702 4.927006 3.078769 16 O 5.926750 3.902886 7.310093 6.313217 4.227815 17 H 4.795919 1.827792 4.699929 2.400141 1.086306 18 H 4.081264 3.767455 5.956836 5.592979 3.973317 19 O 4.875239 2.096869 5.583399 4.017023 1.998213 11 12 13 14 15 11 C 0.000000 12 H 2.677097 0.000000 13 H 4.607306 2.496991 0.000000 14 H 1.085720 3.735884 5.581385 0.000000 15 S 2.455872 4.165211 5.615336 2.624682 0.000000 16 O 3.085980 4.937823 6.738055 3.027324 1.429894 17 H 3.948692 5.534884 5.851384 3.746054 3.707431 18 H 1.083108 2.480776 4.804492 1.778763 2.994304 19 O 2.945989 4.848838 5.873677 2.822538 1.484078 16 17 18 19 16 O 0.000000 17 H 4.881536 0.000000 18 H 3.252608 5.028822 0.000000 19 O 2.598611 2.362183 3.830200 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987472 0.256511 -0.645057 2 6 0 2.116222 1.192774 -0.185476 3 6 0 0.887136 0.818716 0.499748 4 6 0 0.620505 -0.591983 0.715174 5 6 0 1.555726 -1.551912 0.143780 6 6 0 2.686069 -1.147825 -0.494002 7 1 0 -0.833853 1.717534 1.515737 8 1 0 3.925211 0.529959 -1.123202 9 1 0 2.319937 2.257796 -0.305016 10 6 0 -0.044221 1.798091 0.779213 11 6 0 -0.582062 -1.002109 1.252138 12 1 0 1.316200 -2.608174 0.260167 13 1 0 3.395319 -1.866254 -0.906788 14 1 0 -1.197865 -0.379463 1.893921 15 16 0 -1.952006 -0.177705 -0.611976 16 8 0 -3.225448 -0.759676 -0.321714 17 1 0 0.067449 2.783472 0.335799 18 1 0 -0.802224 -2.048660 1.423555 19 8 0 -1.564447 1.237611 -0.390244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9343225 0.6933416 0.5943332 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 336.4605045259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006724 -0.002557 -0.003490 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) = 0.551511832612E-03 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001796283 0.003400616 -0.002237641 2 6 -0.003917908 -0.003064033 0.003063051 3 6 -0.000078793 0.007138346 -0.000771670 4 6 0.016459329 -0.001021820 0.000263615 5 6 -0.005676942 -0.000415313 0.000057869 6 6 0.003941296 -0.003262592 -0.001738027 7 1 -0.001070843 -0.000727436 -0.002448342 8 1 0.000494794 0.000216125 0.000488770 9 1 0.000083746 -0.000358209 0.000075789 10 6 -0.001398880 -0.003789936 0.002903703 11 6 -0.007406553 0.001220753 -0.000454605 12 1 -0.000401252 0.000187240 -0.000351135 13 1 0.000522035 0.000050651 -0.000054148 14 1 -0.001494479 0.000778942 0.002928998 15 16 -0.000833282 0.013667916 -0.014013025 16 8 -0.004216459 0.000142338 -0.000322279 17 1 0.001390228 0.001406053 -0.003492879 18 1 0.000872302 0.001863246 0.004479858 19 8 0.000935378 -0.017432887 0.011622099 ------------------------------------------------------------------- Cartesian Forces: Max 0.017432887 RMS 0.004996148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022479288 RMS 0.005229014 Search for a saddle point. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03585 0.00511 0.00745 0.00993 0.01325 Eigenvalues --- 0.01695 0.02046 0.02247 0.02675 0.02770 Eigenvalues --- 0.03042 0.03070 0.03113 0.03703 0.04384 Eigenvalues --- 0.04769 0.07771 0.08306 0.10000 0.10353 Eigenvalues --- 0.10690 0.10924 0.11041 0.11439 0.12499 Eigenvalues --- 0.13685 0.15636 0.15784 0.16467 0.17635 Eigenvalues --- 0.23883 0.24024 0.24738 0.25578 0.25773 Eigenvalues --- 0.26347 0.26435 0.27455 0.28117 0.29450 Eigenvalues --- 0.30333 0.38186 0.42591 0.47220 0.48979 Eigenvalues --- 0.52597 0.53801 0.61132 0.64071 0.73886 Eigenvalues --- 0.78982 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 0.73210 0.31271 0.26629 -0.25960 -0.18051 A23 R19 D21 R9 D22 1 -0.13718 -0.13086 -0.12646 -0.10590 -0.10528 RFO step: Lambda0=2.724786725D-04 Lambda=-7.22363387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06383911 RMS(Int)= 0.00222779 Iteration 2 RMS(Cart)= 0.00515049 RMS(Int)= 0.00021367 Iteration 3 RMS(Cart)= 0.00002694 RMS(Int)= 0.00021333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56814 -0.00331 0.00000 -0.00728 -0.00726 2.56088 R2 2.72921 0.00236 0.00000 0.00541 0.00546 2.73467 R3 2.05516 -0.00023 0.00000 -0.00006 -0.00006 2.05510 R4 2.75155 0.00071 0.00000 0.00361 0.00358 2.75513 R5 2.06150 -0.00037 0.00000 -0.00073 -0.00073 2.06077 R6 2.74341 -0.00037 0.00000 0.01290 0.01285 2.75626 R7 2.60803 -0.00673 0.00000 -0.01576 -0.01576 2.59227 R8 2.75317 0.00121 0.00000 0.00784 0.00782 2.76099 R9 2.60666 -0.01027 0.00000 -0.01827 -0.01827 2.58839 R10 2.56873 -0.00439 0.00000 -0.00824 -0.00821 2.56051 R11 2.05851 -0.00030 0.00000 -0.00029 -0.00029 2.05822 R12 2.06107 -0.00042 0.00000 -0.00123 -0.00123 2.05985 R13 2.04621 0.00069 0.00000 0.00225 0.00225 2.04847 R14 2.05282 0.00036 0.00000 -0.00232 -0.00232 2.05050 R15 3.77608 -0.00412 0.00000 0.11979 0.11979 3.89587 R16 2.05171 -0.00239 0.00000 -0.00109 -0.00109 2.05062 R17 2.04678 -0.00149 0.00000 -0.00191 -0.00191 2.04487 R18 2.70211 -0.00385 0.00000 -0.00646 -0.00646 2.69565 R19 2.80450 -0.01862 0.00000 -0.06085 -0.06085 2.74365 A1 2.09525 0.00056 0.00000 0.00175 0.00164 2.09689 A2 2.12733 -0.00048 0.00000 -0.00076 -0.00071 2.12661 A3 2.06056 -0.00007 0.00000 -0.00093 -0.00089 2.05968 A4 2.12154 -0.00101 0.00000 0.00348 0.00329 2.12483 A5 2.11276 0.00049 0.00000 0.00220 0.00229 2.11504 A6 2.04879 0.00051 0.00000 -0.00575 -0.00566 2.04313 A7 2.06519 0.00056 0.00000 -0.00296 -0.00323 2.06196 A8 2.07446 0.01134 0.00000 0.02721 0.02737 2.10183 A9 2.13599 -0.01211 0.00000 -0.02388 -0.02377 2.11222 A10 2.05348 -0.00013 0.00000 -0.00202 -0.00244 2.05103 A11 2.10227 -0.00060 0.00000 0.02241 0.02243 2.12470 A12 2.11344 0.00045 0.00000 -0.01507 -0.01518 2.09827 A13 2.11992 -0.00056 0.00000 0.00298 0.00283 2.12275 A14 2.04410 0.00045 0.00000 -0.00119 -0.00111 2.04299 A15 2.11909 0.00012 0.00000 -0.00182 -0.00174 2.11735 A16 2.10793 0.00075 0.00000 0.00041 0.00031 2.10824 A17 2.05467 -0.00009 0.00000 -0.00030 -0.00026 2.05441 A18 2.12059 -0.00066 0.00000 -0.00011 -0.00007 2.12052 A19 2.18593 -0.00166 0.00000 -0.01131 -0.01132 2.17461 A20 2.08481 0.00342 0.00000 0.03295 0.03336 2.11817 A21 1.76793 -0.01847 0.00000 -0.05728 -0.05712 1.71081 A22 2.00435 -0.00137 0.00000 -0.02473 -0.02536 1.97898 A23 1.39226 0.00294 0.00000 0.02418 0.02390 1.41616 A24 1.66468 0.01379 0.00000 0.05461 0.05513 1.71981 A25 2.15805 -0.00097 0.00000 -0.01339 -0.01371 2.14433 A26 2.12482 0.00114 0.00000 0.00470 0.00438 2.12919 A27 1.92334 0.00160 0.00000 0.02770 0.02735 1.95069 A28 2.20234 0.00359 0.00000 0.04966 0.04966 2.25200 A29 2.15749 -0.02248 0.00000 -0.01520 -0.01520 2.14229 D1 0.03191 0.00073 0.00000 -0.00462 -0.00456 0.02736 D2 -3.12455 -0.00029 0.00000 -0.01056 -0.01063 -3.13518 D3 -3.09948 0.00053 0.00000 -0.01086 -0.01076 -3.11024 D4 0.02725 -0.00048 0.00000 -0.01681 -0.01684 0.01041 D5 -0.03717 0.00104 0.00000 0.02288 0.02299 -0.01417 D6 3.10591 -0.00016 0.00000 0.01617 0.01620 3.12211 D7 3.09461 0.00123 0.00000 0.02889 0.02896 3.12358 D8 -0.04549 0.00002 0.00000 0.02217 0.02217 -0.02333 D9 0.02594 -0.00277 0.00000 -0.03441 -0.03451 -0.00857 D10 -2.98718 -0.00007 0.00000 -0.03575 -0.03597 -3.02314 D11 -3.10132 -0.00179 0.00000 -0.02874 -0.02873 -3.13005 D12 0.16876 0.00091 0.00000 -0.03008 -0.03019 0.13857 D13 -0.07665 0.00300 0.00000 0.05449 0.05444 -0.02220 D14 -3.04121 0.00473 0.00000 0.02281 0.02244 -3.01877 D15 2.93167 0.00206 0.00000 0.05992 0.05991 2.99158 D16 -0.03289 0.00379 0.00000 0.02825 0.02790 -0.00499 D17 -2.80980 -0.00007 0.00000 -0.01392 -0.01382 -2.82362 D18 0.18805 0.00325 0.00000 -0.04293 -0.04277 0.14527 D19 1.98328 0.00934 0.00000 -0.00242 -0.00265 1.98063 D20 0.46575 0.00167 0.00000 -0.01714 -0.01706 0.44869 D21 -2.81959 0.00499 0.00000 -0.04616 -0.04601 -2.86560 D22 -1.02435 0.01109 0.00000 -0.00564 -0.00589 -1.03024 D23 0.07375 -0.00137 0.00000 -0.03804 -0.03805 0.03570 D24 -3.08036 -0.00052 0.00000 -0.04041 -0.04030 -3.12066 D25 3.03712 -0.00323 0.00000 -0.00214 -0.00255 3.03456 D26 -0.11699 -0.00237 0.00000 -0.00450 -0.00480 -0.12180 D27 -0.45001 0.00058 0.00000 -0.01602 -0.01597 -0.46598 D28 -3.13942 -0.00475 0.00000 -0.07593 -0.07597 3.06779 D29 2.87476 0.00243 0.00000 -0.05031 -0.05026 2.82450 D30 0.18535 -0.00290 0.00000 -0.11022 -0.11027 0.07508 D31 -0.01729 -0.00072 0.00000 -0.00081 -0.00083 -0.01813 D32 3.12276 0.00053 0.00000 0.00615 0.00622 3.12898 D33 3.13736 -0.00162 0.00000 0.00164 0.00151 3.13886 D34 -0.00578 -0.00037 0.00000 0.00861 0.00856 0.00278 D35 0.67176 0.00209 0.00000 0.14828 0.14857 0.82034 D36 -1.49575 0.00192 0.00000 0.15225 0.15289 -1.34286 D37 2.79224 0.00539 0.00000 0.18535 0.18442 2.97666 D38 2.11164 -0.00250 0.00000 -0.10628 -0.10628 2.00536 Item Value Threshold Converged? Maximum Force 0.022479 0.000450 NO RMS Force 0.005229 0.000300 NO Maximum Displacement 0.279380 0.001800 NO RMS Displacement 0.061218 0.001200 NO Predicted change in Energy=-4.051656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208732 0.180922 0.354285 2 6 0 -2.284400 1.038243 -0.142770 3 6 0 -0.986525 0.575284 -0.619019 4 6 0 -0.693158 -0.851204 -0.538839 5 6 0 -1.714866 -1.718804 0.042583 6 6 0 -2.909763 -1.231359 0.455561 7 1 0 0.841215 1.238641 -1.601230 8 1 0 -4.188043 0.520545 0.683350 9 1 0 -2.489482 2.106428 -0.221163 10 6 0 -0.019788 1.476261 -0.987006 11 6 0 0.549089 -1.348819 -0.830936 12 1 0 -1.479944 -2.779707 0.117196 13 1 0 -3.674984 -1.882377 0.878365 14 1 0 1.237240 -0.853926 -1.508479 15 16 0 1.721164 -0.280642 0.878076 16 8 0 2.993424 -0.915364 0.762673 17 1 0 -0.142196 2.539764 -0.809877 18 1 0 0.790317 -2.396565 -0.708565 19 8 0 1.336900 1.070577 0.511334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355158 0.000000 3 C 2.457853 1.457951 0.000000 4 C 2.862004 2.501785 1.458548 0.000000 5 C 2.436750 2.821353 2.496205 1.461051 0.000000 6 C 1.447127 2.429027 2.849127 2.459001 1.354966 7 H 4.620051 3.454957 2.178397 2.801861 4.240537 8 H 1.087510 2.138771 3.456714 3.948375 3.397333 9 H 2.134486 1.090515 2.182102 3.474951 3.911776 10 C 3.694094 2.456229 1.371771 2.464016 3.760557 11 C 4.226828 3.768328 2.470869 1.369715 2.454673 12 H 3.436604 3.910432 3.470078 2.183699 1.089161 13 H 2.179279 3.392118 3.938283 3.458768 2.137136 14 H 4.930261 4.224620 2.789071 2.160242 3.445104 15 S 4.979083 4.338908 3.210215 2.856945 3.817415 16 O 6.311526 5.700160 4.468904 3.910106 4.830325 17 H 4.040179 2.699747 2.146741 3.446111 4.619024 18 H 4.874985 4.644557 3.463680 2.148871 2.701764 19 O 4.634536 3.680042 2.630840 2.986175 4.160968 6 7 8 9 10 6 C 0.000000 7 H 4.939749 0.000000 8 H 2.180609 5.570314 0.000000 9 H 3.431532 3.708258 2.493647 0.000000 10 C 4.214755 1.084002 4.591060 2.661393 0.000000 11 C 3.692226 2.715445 5.313004 4.641494 2.886011 12 H 2.134539 4.948524 4.306507 5.000797 4.632989 13 H 1.090024 6.023720 2.464812 4.304061 5.302879 14 H 4.604079 2.131731 6.010573 4.930450 2.698486 15 S 4.746352 3.038007 5.966451 4.963463 3.097766 16 O 5.919610 3.854838 7.324042 6.337303 4.226192 17 H 4.845836 1.812803 4.761916 2.458478 1.085078 18 H 4.050122 3.743550 5.935573 5.592100 3.966432 19 O 4.830752 2.176437 5.554919 4.031220 2.061603 11 12 13 14 15 11 C 0.000000 12 H 2.657700 0.000000 13 H 4.587940 2.490539 0.000000 14 H 1.085143 3.706014 5.557399 0.000000 15 S 2.331412 4.131749 5.628851 2.501695 0.000000 16 O 2.949957 4.889114 6.739152 2.871600 1.426477 17 H 3.949607 5.562895 5.906444 3.729346 3.778357 18 H 1.082099 2.445969 4.766723 1.794251 2.803754 19 O 2.876772 4.786925 5.828691 2.791647 1.451878 16 17 18 19 16 O 0.000000 17 H 4.923711 0.000000 18 H 3.035157 5.024658 0.000000 19 O 2.598308 2.468164 3.715910 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008142 0.215609 -0.610217 2 6 0 2.150137 1.173157 -0.181984 3 6 0 0.897780 0.838216 0.485127 4 6 0 0.575768 -0.571434 0.676324 5 6 0 1.522292 -1.556361 0.157979 6 6 0 2.678722 -1.183401 -0.441606 7 1 0 -0.814974 1.714791 1.506647 8 1 0 3.955908 0.463858 -1.082223 9 1 0 2.378529 2.232276 -0.305790 10 6 0 -0.014318 1.818489 0.783282 11 6 0 -0.639719 -0.973174 1.163476 12 1 0 1.264688 -2.606720 0.287042 13 1 0 3.388847 -1.920152 -0.817201 14 1 0 -1.250764 -0.350000 1.808311 15 16 0 -1.955933 -0.169879 -0.585175 16 8 0 -3.220644 -0.735386 -0.245257 17 1 0 0.106830 2.832784 0.417324 18 1 0 -0.908046 -2.018376 1.244039 19 8 0 -1.516720 1.210760 -0.490948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842406 0.6985975 0.5948386 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 337.4371452854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006180 0.002472 0.005729 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) = -0.314686958222E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406426 0.000595073 -0.000688268 2 6 -0.000515814 -0.000373077 0.000631264 3 6 0.000123875 -0.000677536 0.000112498 4 6 -0.002743687 0.000822971 0.001370358 5 6 -0.001300355 0.000103805 -0.000500747 6 6 0.000735304 -0.000348816 0.000070973 7 1 0.000050260 -0.000826404 0.000503661 8 1 0.000066547 0.000029096 0.000278553 9 1 0.000162001 0.000104354 0.000214631 10 6 0.000006260 0.000986168 -0.001116171 11 6 0.002587085 -0.000012271 -0.000623712 12 1 -0.000048699 -0.000081225 -0.000236299 13 1 -0.000126206 -0.000043274 -0.000132932 14 1 -0.000198156 -0.000670100 -0.001405847 15 16 0.002729830 -0.001438595 0.001594385 16 8 0.000351953 -0.000710211 -0.000514734 17 1 0.000419651 0.000076464 -0.000695958 18 1 0.000225455 -0.000306308 0.000296191 19 8 -0.002931731 0.002769886 0.000842156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931731 RMS 0.001015576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003868617 RMS 0.000970295 Search for a saddle point. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03307 0.00256 0.00607 0.00976 0.01325 Eigenvalues --- 0.01687 0.02019 0.02195 0.02698 0.02842 Eigenvalues --- 0.03028 0.03086 0.03139 0.03737 0.04598 Eigenvalues --- 0.04659 0.07788 0.08407 0.09997 0.10321 Eigenvalues --- 0.10852 0.10928 0.11041 0.11442 0.12593 Eigenvalues --- 0.13823 0.15664 0.15798 0.16495 0.17729 Eigenvalues --- 0.23954 0.24160 0.24757 0.25594 0.25770 Eigenvalues --- 0.26355 0.26451 0.27456 0.28117 0.29361 Eigenvalues --- 0.30393 0.38260 0.42698 0.47279 0.49073 Eigenvalues --- 0.52613 0.53825 0.61475 0.64049 0.73939 Eigenvalues --- 0.81328 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D29 D17 1 0.73549 0.31640 -0.26544 0.24984 -0.17597 R19 A23 D30 D21 D22 1 -0.13521 -0.12615 -0.12298 -0.12083 -0.11889 RFO step: Lambda0=2.038927985D-05 Lambda=-1.80972854D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06204313 RMS(Int)= 0.01527401 Iteration 2 RMS(Cart)= 0.02911230 RMS(Int)= 0.00075320 Iteration 3 RMS(Cart)= 0.00103488 RMS(Int)= 0.00009416 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00009416 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56088 -0.00080 0.00000 -0.00658 -0.00660 2.55428 R2 2.73467 0.00009 0.00000 0.00427 0.00426 2.73894 R3 2.05510 0.00003 0.00000 0.00072 0.00072 2.05582 R4 2.75513 0.00014 0.00000 0.00381 0.00380 2.75893 R5 2.06077 0.00006 0.00000 0.00097 0.00097 2.06174 R6 2.75626 0.00020 0.00000 -0.00502 -0.00502 2.75124 R7 2.59227 0.00084 0.00000 0.00161 0.00161 2.59388 R8 2.76099 0.00034 0.00000 0.00054 0.00056 2.76154 R9 2.58839 0.00310 0.00000 0.01968 0.01968 2.60806 R10 2.56051 -0.00068 0.00000 -0.00545 -0.00544 2.55508 R11 2.05822 0.00005 0.00000 0.00091 0.00091 2.05913 R12 2.05985 0.00006 0.00000 0.00113 0.00113 2.06097 R13 2.04847 -0.00006 0.00000 -0.00057 -0.00057 2.04790 R14 2.05050 -0.00009 0.00000 -0.00356 -0.00356 2.04694 R15 3.89587 0.00137 0.00000 0.00349 0.00349 3.89936 R16 2.05062 0.00045 0.00000 -0.00078 -0.00078 2.04984 R17 2.04487 0.00038 0.00000 0.00364 0.00364 2.04851 R18 2.69565 0.00067 0.00000 0.00701 0.00701 2.70266 R19 2.74365 0.00309 0.00000 0.02945 0.02945 2.77310 A1 2.09689 0.00006 0.00000 0.00032 0.00028 2.09716 A2 2.12661 -0.00001 0.00000 0.00297 0.00298 2.12959 A3 2.05968 -0.00005 0.00000 -0.00326 -0.00325 2.05642 A4 2.12483 0.00020 0.00000 -0.00218 -0.00223 2.12260 A5 2.11504 -0.00002 0.00000 0.00493 0.00493 2.11997 A6 2.04313 -0.00018 0.00000 -0.00255 -0.00256 2.04058 A7 2.06196 -0.00018 0.00000 0.00195 0.00193 2.06389 A8 2.10183 -0.00150 0.00000 -0.00676 -0.00676 2.09507 A9 2.11222 0.00172 0.00000 0.00526 0.00528 2.11750 A10 2.05103 -0.00020 0.00000 -0.00015 -0.00029 2.05074 A11 2.12470 0.00004 0.00000 -0.01001 -0.01018 2.11452 A12 2.09827 0.00026 0.00000 0.01412 0.01401 2.11228 A13 2.12275 0.00013 0.00000 -0.00056 -0.00055 2.12219 A14 2.04299 -0.00010 0.00000 -0.00343 -0.00343 2.03956 A15 2.11735 -0.00003 0.00000 0.00399 0.00398 2.12133 A16 2.10824 0.00000 0.00000 0.00093 0.00092 2.10916 A17 2.05441 -0.00003 0.00000 -0.00321 -0.00321 2.05120 A18 2.12052 0.00003 0.00000 0.00228 0.00229 2.12281 A19 2.17461 -0.00026 0.00000 -0.01593 -0.01602 2.15859 A20 2.11817 0.00007 0.00000 0.01131 0.01128 2.12945 A21 1.71081 0.00268 0.00000 -0.04227 -0.04236 1.66845 A22 1.97898 0.00008 0.00000 0.00785 0.00774 1.98673 A23 1.41616 -0.00006 0.00000 0.01211 0.01180 1.42797 A24 1.71981 -0.00228 0.00000 0.01239 0.01252 1.73233 A25 2.14433 0.00007 0.00000 0.00855 0.00827 2.15260 A26 2.12919 -0.00011 0.00000 -0.01020 -0.01048 2.11871 A27 1.95069 -0.00025 0.00000 -0.01308 -0.01338 1.93731 A28 2.25200 0.00070 0.00000 -0.01838 -0.01838 2.23361 A29 2.14229 0.00387 0.00000 -0.02535 -0.02535 2.11695 D1 0.02736 -0.00018 0.00000 0.00435 0.00432 0.03167 D2 -3.13518 0.00005 0.00000 0.01616 0.01621 -3.11897 D3 -3.11024 -0.00023 0.00000 -0.00352 -0.00357 -3.11381 D4 0.01041 0.00000 0.00000 0.00830 0.00832 0.01873 D5 -0.01417 -0.00002 0.00000 0.00850 0.00847 -0.00570 D6 3.12211 0.00020 0.00000 0.00854 0.00856 3.13066 D7 3.12358 0.00003 0.00000 0.01608 0.01605 3.13962 D8 -0.02333 0.00025 0.00000 0.01613 0.01613 -0.00719 D9 -0.00857 0.00019 0.00000 -0.02084 -0.02080 -0.02937 D10 -3.02314 -0.00020 0.00000 -0.02527 -0.02519 -3.04833 D11 -3.13005 -0.00003 0.00000 -0.03228 -0.03226 3.12088 D12 0.13857 -0.00043 0.00000 -0.03670 -0.03665 0.10192 D13 -0.02220 -0.00001 0.00000 0.02424 0.02422 0.00202 D14 -3.01877 -0.00081 0.00000 -0.00809 -0.00788 -3.02665 D15 2.99158 0.00015 0.00000 0.02778 0.02775 3.01933 D16 -0.00499 -0.00066 0.00000 -0.00455 -0.00435 -0.00934 D17 -2.82362 -0.00034 0.00000 -0.07673 -0.07662 -2.90025 D18 0.14527 -0.00112 0.00000 -0.05172 -0.05168 0.09360 D19 1.98063 -0.00206 0.00000 -0.06150 -0.06169 1.91894 D20 0.44869 -0.00060 0.00000 -0.08101 -0.08087 0.36782 D21 -2.86560 -0.00138 0.00000 -0.05600 -0.05592 -2.92152 D22 -1.03024 -0.00232 0.00000 -0.06578 -0.06594 -1.09618 D23 0.03570 -0.00019 0.00000 -0.01254 -0.01255 0.02315 D24 -3.12066 -0.00035 0.00000 -0.01251 -0.01256 -3.13322 D25 3.03456 0.00059 0.00000 0.01720 0.01742 3.05198 D26 -0.12180 0.00043 0.00000 0.01723 0.01740 -0.10440 D27 -0.46598 -0.00086 0.00000 -0.07039 -0.07032 -0.53630 D28 3.06779 0.00011 0.00000 -0.02044 -0.02048 3.04731 D29 2.82450 -0.00165 0.00000 -0.10234 -0.10231 2.72219 D30 0.07508 -0.00068 0.00000 -0.05240 -0.05246 0.02262 D31 -0.01813 0.00020 0.00000 -0.00407 -0.00403 -0.02216 D32 3.12898 -0.00002 0.00000 -0.00409 -0.00411 3.12487 D33 3.13886 0.00037 0.00000 -0.00404 -0.00395 3.13491 D34 0.00278 0.00014 0.00000 -0.00406 -0.00403 -0.00125 D35 0.82034 0.00064 0.00000 0.24279 0.24281 1.06315 D36 -1.34286 0.00116 0.00000 0.25423 0.25425 -1.08860 D37 2.97666 0.00083 0.00000 0.24638 0.24633 -3.06019 D38 2.00536 -0.00128 0.00000 -0.29015 -0.29015 1.71520 Item Value Threshold Converged? Maximum Force 0.003869 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.428427 0.001800 NO RMS Displacement 0.085528 0.001200 NO Predicted change in Energy=-1.187063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.217738 0.192157 0.337329 2 6 0 -2.274657 1.038829 -0.132508 3 6 0 -0.977008 0.557437 -0.597116 4 6 0 -0.699480 -0.869072 -0.509505 5 6 0 -1.747007 -1.727830 0.038903 6 6 0 -2.941804 -1.227886 0.427050 7 1 0 0.889022 1.177629 -1.514468 8 1 0 -4.195956 0.540831 0.661409 9 1 0 -2.451985 2.113834 -0.189623 10 6 0 -0.003485 1.452557 -0.964688 11 6 0 0.551329 -1.372502 -0.804103 12 1 0 -1.525232 -2.792480 0.107174 13 1 0 -3.729551 -1.870430 0.822073 14 1 0 1.219794 -0.921319 -1.529515 15 16 0 1.795528 -0.253716 0.881662 16 8 0 3.098547 -0.731273 0.535959 17 1 0 -0.130827 2.521356 -0.843203 18 1 0 0.787117 -2.420389 -0.657675 19 8 0 1.230862 1.080165 0.646383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351668 0.000000 3 C 2.455095 1.459963 0.000000 4 C 2.860937 2.502677 1.455893 0.000000 5 C 2.436896 2.821738 2.493966 1.461345 0.000000 6 C 1.449383 2.428207 2.845473 2.456399 1.352088 7 H 4.611484 3.455132 2.169848 2.778897 4.219396 8 H 1.087893 2.137686 3.456268 3.947684 3.395834 9 H 2.134690 1.091028 2.182654 3.474381 3.912493 10 C 3.689890 2.453959 1.372624 2.466082 3.763234 11 C 4.237557 3.775149 2.470490 1.380128 2.473715 12 H 3.438838 3.911268 3.466774 2.182123 1.089644 13 H 2.179723 3.389946 3.935115 3.457911 2.136392 14 H 4.941319 4.243229 2.807494 2.174112 3.451421 15 S 5.062405 4.389262 3.245260 2.922170 3.928462 16 O 6.386520 5.696616 4.422079 3.941699 4.971879 17 H 4.043247 2.701662 2.152570 3.453942 4.630954 18 H 4.884086 4.649349 3.461683 2.153720 2.717838 19 O 4.546880 3.591245 2.587320 2.976881 4.137822 6 7 8 9 10 6 C 0.000000 7 H 4.922521 0.000000 8 H 2.180867 5.567491 0.000000 9 H 3.433264 3.714030 2.498005 0.000000 10 C 4.213719 1.083703 4.588274 2.652012 0.000000 11 C 3.706565 2.668674 5.324029 4.642415 2.883498 12 H 2.134702 4.921393 4.307077 5.001887 4.635185 13 H 1.090620 6.006771 2.461204 4.304656 5.302672 14 H 4.608799 2.124904 6.022324 4.948679 2.729602 15 S 4.857777 2.934610 6.047951 4.979389 3.091411 16 O 6.061709 3.567934 7.405658 6.279292 4.079663 17 H 4.855095 1.815569 4.765670 2.445611 1.083193 18 H 4.062455 3.700028 5.944731 5.591961 3.964721 19 O 4.773505 2.189892 5.453574 3.915449 2.063452 11 12 13 14 15 11 C 0.000000 12 H 2.675606 0.000000 13 H 4.606334 2.494049 0.000000 14 H 1.084728 3.703399 5.561187 0.000000 15 S 2.375187 4.251188 5.757067 2.567282 0.000000 16 O 2.948772 5.080527 6.928381 2.798573 1.430185 17 H 3.953352 5.575341 5.917072 3.761278 3.793024 18 H 1.084022 2.463819 4.784600 1.787324 2.842696 19 O 2.929377 4.783741 5.774303 2.956449 1.467462 16 17 18 19 16 O 0.000000 17 H 4.786496 0.000000 18 H 3.101706 5.029700 0.000000 19 O 2.604179 2.479938 3.761829 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.027697 0.315743 -0.555167 2 6 0 2.123282 1.213610 -0.104753 3 6 0 0.872833 0.792664 0.520287 4 6 0 0.597095 -0.633546 0.617856 5 6 0 1.598936 -1.552678 0.082094 6 6 0 2.753329 -1.104285 -0.460550 7 1 0 -0.911637 1.519490 1.518098 8 1 0 3.972649 0.621889 -0.998848 9 1 0 2.298618 2.287509 -0.184379 10 6 0 -0.070922 1.727267 0.866609 11 6 0 -0.621070 -1.095724 1.073069 12 1 0 1.378304 -2.617373 0.153310 13 1 0 3.508185 -1.790293 -0.846603 14 1 0 -1.227773 -0.563102 1.797541 15 16 0 -2.011073 -0.169139 -0.615376 16 8 0 -3.277043 -0.599649 -0.108020 17 1 0 0.039403 2.775074 0.615146 18 1 0 -0.862432 -2.152512 1.066223 19 8 0 -1.436109 1.180553 -0.580873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0356651 0.6830950 0.5867996 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 337.0032419676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.023908 0.000605 -0.004823 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319533368929E-02 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002082547 -0.002645962 0.001235339 2 6 0.002565500 0.001443850 -0.001258740 3 6 -0.001861337 0.002148523 -0.000570296 4 6 0.008092917 -0.002016366 -0.001945348 5 6 0.004332249 -0.000988563 -0.000411837 6 6 -0.002646517 0.001657155 0.000804325 7 1 -0.000312438 0.000783197 -0.001423990 8 1 0.000157680 0.000069330 0.000157232 9 1 -0.000199659 -0.000194641 -0.000162073 10 6 0.000957647 -0.002058982 0.002257429 11 6 -0.006518327 0.000721282 0.002497586 12 1 -0.000227877 0.000083797 -0.000154284 13 1 0.000092005 0.000007110 -0.000268718 14 1 -0.000198969 0.001294551 0.002112968 15 16 -0.005120310 0.005707109 -0.004693421 16 8 -0.001242984 0.000891836 0.000600616 17 1 0.000292360 0.000213400 -0.000026230 18 1 -0.000114921 0.001143544 0.000588163 19 8 0.004035531 -0.008260168 0.000661281 ------------------------------------------------------------------- Cartesian Forces: Max 0.008260168 RMS 0.002562169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010520338 RMS 0.002663126 Search for a saddle point. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 15 18 20 21 22 23 24 25 26 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04096 0.00346 0.00863 0.00985 0.01290 Eigenvalues --- 0.01562 0.01981 0.02033 0.02630 0.02747 Eigenvalues --- 0.02945 0.03062 0.03108 0.03731 0.04532 Eigenvalues --- 0.04795 0.07835 0.08223 0.10039 0.10241 Eigenvalues --- 0.10793 0.10926 0.11041 0.11441 0.12653 Eigenvalues --- 0.13853 0.15671 0.15817 0.16545 0.17770 Eigenvalues --- 0.23954 0.24272 0.24775 0.25597 0.25748 Eigenvalues --- 0.26358 0.26459 0.27448 0.28112 0.28917 Eigenvalues --- 0.30398 0.38193 0.42846 0.47260 0.49070 Eigenvalues --- 0.52620 0.53808 0.61543 0.63940 0.73905 Eigenvalues --- 0.81805 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D38 1 0.71914 0.32652 0.27334 -0.19593 0.16899 R19 A28 D30 D17 D22 1 -0.14800 0.13386 -0.12551 -0.12483 -0.11780 RFO step: Lambda0=2.216138505D-04 Lambda=-1.38715544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03730881 RMS(Int)= 0.00092226 Iteration 2 RMS(Cart)= 0.00099645 RMS(Int)= 0.00003522 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55428 0.00325 0.00000 0.00756 0.00755 2.56184 R2 2.73894 -0.00032 0.00000 -0.00438 -0.00439 2.73455 R3 2.05582 -0.00007 0.00000 -0.00043 -0.00043 2.05539 R4 2.75893 -0.00074 0.00000 -0.00366 -0.00366 2.75527 R5 2.06174 -0.00015 0.00000 -0.00089 -0.00089 2.06086 R6 2.75124 -0.00082 0.00000 0.00802 0.00802 2.75926 R7 2.59388 -0.00206 0.00000 -0.00438 -0.00438 2.58950 R8 2.76154 -0.00137 0.00000 -0.00219 -0.00218 2.75936 R9 2.60806 -0.00845 0.00000 -0.01781 -0.01781 2.59025 R10 2.55508 0.00290 0.00000 0.00709 0.00709 2.56217 R11 2.05913 -0.00014 0.00000 -0.00088 -0.00088 2.05825 R12 2.06097 -0.00017 0.00000 -0.00093 -0.00093 2.06004 R13 2.04790 0.00027 0.00000 0.00072 0.00072 2.04862 R14 2.04694 0.00017 0.00000 0.00063 0.00063 2.04757 R15 3.89936 -0.00377 0.00000 0.04121 0.04121 3.94057 R16 2.04984 -0.00100 0.00000 0.00107 0.00107 2.05091 R17 2.04851 -0.00105 0.00000 -0.00262 -0.00262 2.04588 R18 2.70266 -0.00158 0.00000 -0.00342 -0.00342 2.69923 R19 2.77310 -0.00910 0.00000 -0.02784 -0.02784 2.74527 A1 2.09716 -0.00016 0.00000 0.00052 0.00051 2.09767 A2 2.12959 0.00001 0.00000 -0.00334 -0.00334 2.12625 A3 2.05642 0.00015 0.00000 0.00283 0.00284 2.05926 A4 2.12260 -0.00083 0.00000 0.00088 0.00087 2.12347 A5 2.11997 0.00026 0.00000 -0.00333 -0.00333 2.11665 A6 2.04058 0.00056 0.00000 0.00245 0.00246 2.04303 A7 2.06389 0.00076 0.00000 -0.00120 -0.00121 2.06269 A8 2.09507 0.00536 0.00000 0.00820 0.00820 2.10327 A9 2.11750 -0.00623 0.00000 -0.00732 -0.00732 2.11019 A10 2.05074 0.00091 0.00000 0.00045 0.00043 2.05117 A11 2.11452 -0.00089 0.00000 0.00818 0.00816 2.12268 A12 2.11228 -0.00018 0.00000 -0.00967 -0.00968 2.10260 A13 2.12219 -0.00062 0.00000 0.00008 0.00008 2.12227 A14 2.03956 0.00044 0.00000 0.00376 0.00377 2.04333 A15 2.12133 0.00019 0.00000 -0.00385 -0.00385 2.11748 A16 2.10916 -0.00008 0.00000 -0.00033 -0.00034 2.10882 A17 2.05120 0.00012 0.00000 0.00299 0.00300 2.05420 A18 2.12281 -0.00004 0.00000 -0.00265 -0.00264 2.12016 A19 2.15859 -0.00051 0.00000 0.00611 0.00610 2.16469 A20 2.12945 0.00140 0.00000 0.00212 0.00208 2.13153 A21 1.66845 -0.00839 0.00000 0.00056 0.00055 1.66900 A22 1.98673 -0.00066 0.00000 -0.00915 -0.00912 1.97760 A23 1.42797 0.00088 0.00000 -0.01067 -0.01065 1.41732 A24 1.73233 0.00648 0.00000 0.01670 0.01667 1.74900 A25 2.15260 -0.00061 0.00000 -0.00592 -0.00608 2.14653 A26 2.11871 0.00052 0.00000 0.00776 0.00760 2.12632 A27 1.93731 0.00082 0.00000 0.01060 0.01043 1.94774 A28 2.23361 -0.00077 0.00000 0.01145 0.01145 2.24507 A29 2.11695 -0.01052 0.00000 0.01153 0.01153 2.12848 D1 0.03167 0.00035 0.00000 -0.01087 -0.01088 0.02079 D2 -3.11897 -0.00012 0.00000 -0.01153 -0.01153 -3.13050 D3 -3.11381 0.00032 0.00000 -0.00670 -0.00671 -3.12052 D4 0.01873 -0.00015 0.00000 -0.00736 -0.00736 0.01137 D5 -0.00570 0.00048 0.00000 0.00196 0.00195 -0.00376 D6 3.13066 0.00001 0.00000 0.00520 0.00520 3.13587 D7 3.13962 0.00051 0.00000 -0.00203 -0.00205 3.13757 D8 -0.00719 0.00004 0.00000 0.00121 0.00120 -0.00599 D9 -0.02937 -0.00114 0.00000 0.01118 0.01118 -0.01819 D10 -3.04833 0.00040 0.00000 0.01461 0.01463 -3.03370 D11 3.12088 -0.00069 0.00000 0.01184 0.01183 3.13271 D12 0.10192 0.00085 0.00000 0.01527 0.01528 0.11720 D13 0.00202 0.00107 0.00000 -0.00274 -0.00275 -0.00073 D14 -3.02665 0.00264 0.00000 0.00823 0.00827 -3.01838 D15 3.01933 0.00038 0.00000 -0.00507 -0.00507 3.01426 D16 -0.00934 0.00195 0.00000 0.00590 0.00596 -0.00339 D17 -2.90025 0.00034 0.00000 0.01160 0.01159 -2.88866 D18 0.09360 0.00226 0.00000 0.00279 0.00278 0.09637 D19 1.91894 0.00483 0.00000 0.02390 0.02391 1.94285 D20 0.36782 0.00140 0.00000 0.01465 0.01465 0.38248 D21 -2.92152 0.00331 0.00000 0.00584 0.00584 -2.91568 D22 -1.09618 0.00589 0.00000 0.02695 0.02697 -1.06920 D23 0.02315 -0.00028 0.00000 -0.00586 -0.00586 0.01730 D24 -3.13322 0.00002 0.00000 -0.00684 -0.00685 -3.14008 D25 3.05198 -0.00190 0.00000 -0.01559 -0.01554 3.03644 D26 -0.10440 -0.00160 0.00000 -0.01657 -0.01653 -0.12093 D27 -0.53630 0.00095 0.00000 0.04360 0.04362 -0.49268 D28 3.04731 -0.00129 0.00000 0.00589 0.00587 3.05318 D29 2.72219 0.00251 0.00000 0.05425 0.05427 2.77646 D30 0.02262 0.00026 0.00000 0.01654 0.01652 0.03914 D31 -0.02216 -0.00050 0.00000 0.00655 0.00656 -0.01560 D32 3.12487 -0.00001 0.00000 0.00316 0.00316 3.12803 D33 3.13491 -0.00081 0.00000 0.00751 0.00753 -3.14075 D34 -0.00125 -0.00032 0.00000 0.00412 0.00413 0.00289 D35 1.06315 -0.00074 0.00000 -0.07162 -0.07164 0.99151 D36 -1.08860 -0.00115 0.00000 -0.07750 -0.07754 -1.16615 D37 -3.06019 -0.00001 0.00000 -0.06549 -0.06543 -3.12562 D38 1.71520 0.00079 0.00000 0.09010 0.09010 1.80530 Item Value Threshold Converged? Maximum Force 0.010520 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.177632 0.001800 NO RMS Displacement 0.037085 0.001200 NO Predicted change in Energy=-6.040032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212918 0.186411 0.349188 2 6 0 -2.281723 1.041349 -0.140490 3 6 0 -0.983795 0.572084 -0.610610 4 6 0 -0.693086 -0.856028 -0.521248 5 6 0 -1.728027 -1.721671 0.037063 6 6 0 -2.924821 -1.228721 0.440782 7 1 0 0.873687 1.198666 -1.544785 8 1 0 -4.189113 0.531182 0.682642 9 1 0 -2.476180 2.112315 -0.207861 10 6 0 -0.013989 1.465803 -0.982735 11 6 0 0.550812 -1.355504 -0.807711 12 1 0 -1.502908 -2.785372 0.101654 13 1 0 -3.700740 -1.878589 0.845751 14 1 0 1.233021 -0.878644 -1.504173 15 16 0 1.758057 -0.282021 0.880082 16 8 0 3.051230 -0.825272 0.610214 17 1 0 -0.138486 2.535214 -0.860704 18 1 0 0.792865 -2.401113 -0.665552 19 8 0 1.263583 1.057809 0.614033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355665 0.000000 3 C 2.457427 1.458026 0.000000 4 C 2.862497 2.503754 1.460137 0.000000 5 C 2.437848 2.823542 2.496933 1.460189 0.000000 6 C 1.447062 2.429953 2.848843 2.458667 1.355841 7 H 4.616507 3.457370 2.171527 2.779240 4.218950 8 H 1.087665 2.139148 3.456622 3.949165 3.398391 9 H 2.135929 1.090560 2.182140 3.476880 3.913972 10 C 3.693779 2.456044 1.370304 2.462730 3.760040 11 C 4.228662 3.770059 2.471732 1.370701 2.457810 12 H 3.437573 3.912670 3.471212 2.183160 1.089179 13 H 2.179167 3.392981 3.938092 3.458366 2.137801 14 H 4.933119 4.230772 2.795950 2.162531 3.442951 15 S 5.021142 4.371807 3.235646 2.881200 3.864719 16 O 6.350684 5.699844 4.441221 3.911657 4.896257 17 H 4.053745 2.709945 2.151970 3.453018 4.631814 18 H 4.875580 4.645355 3.464020 2.148526 2.703739 19 O 4.568209 3.624744 2.605069 2.963138 4.124092 6 7 8 9 10 6 C 0.000000 7 H 4.925785 0.000000 8 H 2.180410 5.571258 0.000000 9 H 3.432862 3.720717 2.495419 0.000000 10 C 4.214238 1.084082 4.591149 2.660976 0.000000 11 C 3.695245 2.677931 5.314849 4.642012 2.882604 12 H 2.135417 4.922554 4.307293 5.003039 4.633063 13 H 1.090127 6.009122 2.464164 4.305456 5.302871 14 H 4.603592 2.108551 6.014092 4.938060 2.706172 15 S 4.797767 2.975655 6.005756 4.984498 3.108877 16 O 5.992051 3.671790 7.366667 6.312759 4.145127 17 H 4.860528 1.810752 4.775525 2.463709 1.083527 18 H 4.052119 3.706480 5.935999 5.591705 3.962910 19 O 4.775035 2.198262 5.478497 3.971564 2.085261 11 12 13 14 15 11 C 0.000000 12 H 2.662562 0.000000 13 H 4.591650 2.491265 0.000000 14 H 1.085294 3.701297 5.555540 0.000000 15 S 2.336332 4.184091 5.687589 2.513224 0.000000 16 O 2.922969 4.984055 6.837694 2.789151 1.428373 17 H 3.951661 5.576416 5.923115 3.734904 3.816284 18 H 1.082634 2.450885 4.769649 1.793024 2.794840 19 O 2.890238 4.762987 5.772402 2.870118 1.452732 16 17 18 19 16 O 0.000000 17 H 4.861148 0.000000 18 H 3.034974 5.027208 0.000000 19 O 2.596477 2.514632 3.717937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018701 0.256630 -0.581058 2 6 0 2.143229 1.191398 -0.136550 3 6 0 0.888496 0.820398 0.506756 4 6 0 0.577713 -0.599603 0.644641 5 6 0 1.550240 -1.556769 0.124855 6 6 0 2.710438 -1.150888 -0.447427 7 1 0 -0.871655 1.611032 1.502895 8 1 0 3.964141 0.530373 -1.043900 9 1 0 2.352869 2.256843 -0.237536 10 6 0 -0.035629 1.778058 0.833272 11 6 0 -0.639992 -1.027221 1.106330 12 1 0 1.310382 -2.613968 0.230250 13 1 0 3.440779 -1.867471 -0.823577 14 1 0 -1.252419 -0.443437 1.786030 15 16 0 -1.983995 -0.172809 -0.603081 16 8 0 -3.252670 -0.645003 -0.147292 17 1 0 0.087305 2.817153 0.551850 18 1 0 -0.903517 -2.076924 1.134170 19 8 0 -1.455223 1.179920 -0.572182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0173138 0.6915482 0.5920787 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 337.4229352107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013667 0.000069 0.003999 Ang= 1.63 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) = -0.368710122939E-02 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945423 0.001350516 -0.000731259 2 6 -0.001334576 -0.000947251 0.000936215 3 6 0.000283105 -0.000235468 -0.000490112 4 6 -0.001331749 0.000995331 0.000227832 5 6 -0.001791541 0.000449450 0.000846720 6 6 0.001508266 -0.000924166 -0.000469338 7 1 -0.000113501 0.000117003 -0.000179721 8 1 0.000066874 0.000016546 0.000117581 9 1 -0.000017918 -0.000021292 -0.000034977 10 6 -0.000137586 -0.000415715 -0.000409970 11 6 0.001178669 -0.000700811 -0.000386173 12 1 -0.000034284 -0.000003991 -0.000083396 13 1 -0.000039707 -0.000015206 -0.000124901 14 1 -0.000030542 -0.000088488 -0.000373472 15 16 0.000662482 -0.000676786 0.000482570 16 8 0.000225938 0.000053117 0.000238076 17 1 0.000195299 0.000008518 0.000403282 18 1 0.000033552 -0.000220621 -0.000122104 19 8 -0.000268204 0.001259315 0.000153148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791541 RMS 0.000639446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002718821 RMS 0.000676905 Search for a saddle point. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 15 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05031 0.00429 0.00693 0.00942 0.01368 Eigenvalues --- 0.01673 0.02014 0.02280 0.02686 0.02845 Eigenvalues --- 0.03027 0.03054 0.03130 0.03744 0.04570 Eigenvalues --- 0.04881 0.07845 0.08413 0.10114 0.10193 Eigenvalues --- 0.10685 0.10925 0.11045 0.11444 0.12664 Eigenvalues --- 0.13916 0.15681 0.15834 0.16608 0.17755 Eigenvalues --- 0.23956 0.24648 0.25235 0.25619 0.25760 Eigenvalues --- 0.26360 0.26591 0.27443 0.28114 0.28903 Eigenvalues --- 0.30479 0.38338 0.43024 0.47305 0.49132 Eigenvalues --- 0.52623 0.53803 0.61602 0.64491 0.74031 Eigenvalues --- 0.83939 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 -0.70430 -0.32642 -0.29652 0.22332 0.16985 D38 A23 R19 D21 A28 1 -0.16907 0.14328 0.13838 0.11603 -0.10434 RFO step: Lambda0=2.503695096D-05 Lambda=-1.03956552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01219379 RMS(Int)= 0.00005157 Iteration 2 RMS(Cart)= 0.00007121 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56184 -0.00165 0.00000 -0.00283 -0.00283 2.55901 R2 2.73455 0.00024 0.00000 0.00169 0.00170 2.73625 R3 2.05539 -0.00002 0.00000 0.00002 0.00002 2.05540 R4 2.75527 0.00042 0.00000 0.00127 0.00126 2.75653 R5 2.06086 -0.00002 0.00000 0.00016 0.00016 2.06102 R6 2.75926 0.00013 0.00000 -0.00157 -0.00158 2.75768 R7 2.58950 0.00044 0.00000 0.00053 0.00053 2.59003 R8 2.75936 0.00049 0.00000 0.00167 0.00167 2.76103 R9 2.59025 0.00162 0.00000 0.00237 0.00237 2.59262 R10 2.56217 -0.00170 0.00000 -0.00299 -0.00298 2.55919 R11 2.05825 -0.00001 0.00000 0.00015 0.00015 2.05840 R12 2.06004 -0.00001 0.00000 0.00007 0.00007 2.06012 R13 2.04862 -0.00003 0.00000 -0.00032 -0.00032 2.04829 R14 2.04757 0.00003 0.00000 0.00051 0.00051 2.04808 R15 3.94057 0.00092 0.00000 -0.01493 -0.01493 3.92565 R16 2.05091 0.00018 0.00000 -0.00041 -0.00041 2.05050 R17 2.04588 0.00020 0.00000 0.00002 0.00002 2.04591 R18 2.69923 0.00014 0.00000 -0.00084 -0.00084 2.69840 R19 2.74527 0.00101 0.00000 0.00252 0.00252 2.74778 A1 2.09767 0.00009 0.00000 -0.00011 -0.00012 2.09755 A2 2.12625 -0.00005 0.00000 0.00088 0.00088 2.12713 A3 2.05926 -0.00004 0.00000 -0.00077 -0.00076 2.05850 A4 2.12347 0.00030 0.00000 0.00045 0.00044 2.12391 A5 2.11665 -0.00016 0.00000 0.00051 0.00052 2.11716 A6 2.04303 -0.00014 0.00000 -0.00098 -0.00097 2.04206 A7 2.06269 -0.00042 0.00000 -0.00041 -0.00044 2.06225 A8 2.10327 -0.00111 0.00000 -0.00046 -0.00046 2.10281 A9 2.11019 0.00155 0.00000 0.00006 0.00006 2.11025 A10 2.05117 -0.00025 0.00000 -0.00019 -0.00021 2.05097 A11 2.12268 0.00060 0.00000 -0.00004 -0.00004 2.12264 A12 2.10260 -0.00031 0.00000 0.00026 0.00026 2.10286 A13 2.12227 0.00021 0.00000 0.00028 0.00027 2.12253 A14 2.04333 -0.00010 0.00000 -0.00114 -0.00114 2.04219 A15 2.11748 -0.00010 0.00000 0.00083 0.00083 2.11831 A16 2.10882 0.00008 0.00000 -0.00007 -0.00008 2.10874 A17 2.05420 -0.00004 0.00000 -0.00082 -0.00081 2.05338 A18 2.12016 -0.00004 0.00000 0.00089 0.00089 2.12106 A19 2.16469 0.00040 0.00000 -0.00002 -0.00006 2.16463 A20 2.13153 -0.00047 0.00000 -0.00075 -0.00076 2.13077 A21 1.66900 0.00221 0.00000 0.00413 0.00413 1.67313 A22 1.97760 0.00000 0.00000 0.00064 0.00069 1.97830 A23 1.41732 0.00017 0.00000 0.01491 0.01491 1.43222 A24 1.74900 -0.00204 0.00000 -0.01847 -0.01848 1.73052 A25 2.14653 -0.00009 0.00000 0.00022 0.00022 2.14675 A26 2.12632 0.00002 0.00000 -0.00021 -0.00021 2.12611 A27 1.94774 -0.00005 0.00000 0.00006 0.00006 1.94780 A28 2.24507 -0.00005 0.00000 0.00177 0.00177 2.24684 A29 2.12848 0.00272 0.00000 -0.00051 -0.00051 2.12797 D1 0.02079 -0.00008 0.00000 0.00044 0.00044 0.02123 D2 -3.13050 -0.00004 0.00000 -0.00159 -0.00159 -3.13209 D3 -3.12052 -0.00009 0.00000 -0.00148 -0.00148 -3.12201 D4 0.01137 -0.00005 0.00000 -0.00351 -0.00351 0.00786 D5 -0.00376 -0.00002 0.00000 0.00730 0.00730 0.00354 D6 3.13587 0.00011 0.00000 0.00804 0.00804 -3.13928 D7 3.13757 -0.00001 0.00000 0.00915 0.00915 -3.13647 D8 -0.00599 0.00011 0.00000 0.00989 0.00989 0.00390 D9 -0.01819 0.00017 0.00000 -0.01059 -0.01059 -0.02878 D10 -3.03370 -0.00011 0.00000 -0.00339 -0.00339 -3.03709 D11 3.13271 0.00013 0.00000 -0.00865 -0.00865 3.12406 D12 0.11720 -0.00015 0.00000 -0.00145 -0.00145 0.11575 D13 -0.00073 -0.00015 0.00000 0.01300 0.01300 0.01227 D14 -3.01838 -0.00047 0.00000 0.01277 0.01276 -3.00561 D15 3.01426 -0.00008 0.00000 0.00573 0.00573 3.01999 D16 -0.00339 -0.00040 0.00000 0.00550 0.00549 0.00211 D17 -2.88866 0.00019 0.00000 0.00472 0.00472 -2.88394 D18 0.09637 -0.00038 0.00000 0.00378 0.00377 0.10015 D19 1.94285 -0.00149 0.00000 -0.01603 -0.01604 1.92681 D20 0.38248 0.00006 0.00000 0.01215 0.01215 0.39463 D21 -2.91568 -0.00052 0.00000 0.01121 0.01121 -2.90447 D22 -1.06920 -0.00162 0.00000 -0.00860 -0.00860 -1.07780 D23 0.01730 0.00005 0.00000 -0.00588 -0.00588 0.01142 D24 -3.14008 -0.00012 0.00000 -0.00864 -0.00864 3.13447 D25 3.03644 0.00044 0.00000 -0.00567 -0.00567 3.03077 D26 -0.12093 0.00026 0.00000 -0.00843 -0.00843 -0.12936 D27 -0.49268 -0.00012 0.00000 -0.00399 -0.00400 -0.49667 D28 3.05318 0.00029 0.00000 -0.00423 -0.00423 3.04895 D29 2.77646 -0.00045 0.00000 -0.00420 -0.00420 2.77226 D30 0.03914 -0.00005 0.00000 -0.00444 -0.00444 0.03470 D31 -0.01560 0.00003 0.00000 -0.00435 -0.00435 -0.01996 D32 3.12803 -0.00010 0.00000 -0.00512 -0.00512 3.12291 D33 -3.14075 0.00021 0.00000 -0.00146 -0.00146 3.14098 D34 0.00289 0.00008 0.00000 -0.00223 -0.00223 0.00066 D35 0.99151 0.00039 0.00000 -0.00132 -0.00129 0.99022 D36 -1.16615 0.00025 0.00000 -0.00104 -0.00113 -1.16727 D37 -3.12562 0.00004 0.00000 -0.00538 -0.00532 -3.13094 D38 1.80530 0.00064 0.00000 0.01308 0.01308 1.81838 Item Value Threshold Converged? Maximum Force 0.002719 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.042463 0.001800 NO RMS Displacement 0.012197 0.001200 NO Predicted change in Energy=-3.957715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208802 0.187764 0.356024 2 6 0 -2.276986 1.040373 -0.132387 3 6 0 -0.983703 0.568052 -0.614180 4 6 0 -0.695067 -0.859625 -0.524780 5 6 0 -1.733613 -1.724717 0.029992 6 6 0 -2.927288 -1.230320 0.435870 7 1 0 0.867132 1.193640 -1.562296 8 1 0 -4.180841 0.534547 0.699409 9 1 0 -2.466260 2.112779 -0.192600 10 6 0 -0.013303 1.460385 -0.989110 11 6 0 0.550282 -1.360780 -0.808000 12 1 0 -1.512154 -2.789723 0.086605 13 1 0 -3.707623 -1.879406 0.833650 14 1 0 1.233757 -0.886514 -1.504657 15 16 0 1.757583 -0.266311 0.883526 16 8 0 3.055088 -0.807183 0.632684 17 1 0 -0.132568 2.529543 -0.857618 18 1 0 0.791668 -2.406025 -0.661981 19 8 0 1.260168 1.071418 0.605385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354168 0.000000 3 C 2.457027 1.458695 0.000000 4 C 2.862116 2.503285 1.459303 0.000000 5 C 2.437225 2.822648 2.496820 1.461072 0.000000 6 C 1.447960 2.429374 2.848556 2.458267 1.354262 7 H 4.615732 3.457399 2.171607 2.780792 4.220907 8 H 1.087673 2.138320 3.456636 3.948795 3.397252 9 H 2.134956 1.090644 2.182174 3.476011 3.913143 10 C 3.693260 2.456551 1.370587 2.462286 3.760706 11 C 4.228907 3.770336 2.472058 1.371956 2.459849 12 H 3.437533 3.911849 3.470593 2.183277 1.089260 13 H 2.179482 3.391911 3.937766 3.458436 2.136940 14 H 4.934829 4.233360 2.797471 2.163618 3.444272 15 S 5.014920 4.360877 3.233255 2.889782 3.878649 16 O 6.348447 5.694717 4.444972 3.925064 4.912917 17 H 4.052169 2.709634 2.152008 3.451615 4.631406 18 H 4.875226 4.644864 3.464009 2.149547 2.705558 19 O 4.562315 3.613409 2.603012 2.971387 4.136686 6 7 8 9 10 6 C 0.000000 7 H 4.926041 0.000000 8 H 2.180735 5.570615 0.000000 9 H 3.432759 3.719192 2.495252 0.000000 10 C 4.214472 1.083910 4.590931 2.660271 0.000000 11 C 3.695637 2.682241 5.314892 4.641536 2.882604 12 H 2.134556 4.924130 4.306762 5.002279 4.633264 13 H 1.090167 6.009372 2.463559 4.304847 5.303269 14 H 4.604144 2.113002 6.016244 4.940382 2.707191 15 S 4.803928 2.984360 5.995011 4.965779 3.102303 16 O 6.000550 3.688953 7.359576 6.300202 4.145733 17 H 4.860056 1.811245 4.774187 2.462125 1.083795 18 H 4.051937 3.711313 5.935165 5.590527 3.962842 19 O 4.781372 2.206412 5.468240 3.950630 2.077362 11 12 13 14 15 11 C 0.000000 12 H 2.663801 0.000000 13 H 4.592793 2.491353 0.000000 14 H 1.085079 3.700587 5.556145 0.000000 15 S 2.348765 4.206408 5.698512 2.522393 0.000000 16 O 2.942123 5.008828 6.850132 2.809229 1.427929 17 H 3.950109 5.575787 5.922857 3.735632 3.797506 18 H 1.082647 2.452590 4.770520 1.792891 2.810686 19 O 2.901238 4.781559 5.782596 2.878624 1.454065 16 17 18 19 16 O 0.000000 17 H 4.849318 0.000000 18 H 3.058680 5.025167 0.000000 19 O 2.598389 2.491228 3.730726 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011384 0.270946 -0.591384 2 6 0 2.131442 1.197000 -0.142056 3 6 0 0.885653 0.815536 0.513908 4 6 0 0.584368 -0.606172 0.646340 5 6 0 1.564487 -1.555328 0.123652 6 6 0 2.718101 -1.140082 -0.451475 7 1 0 -0.868416 1.594010 1.530321 8 1 0 3.949403 0.552054 -1.064809 9 1 0 2.329699 2.264432 -0.245905 10 6 0 -0.042910 1.766205 0.849329 11 6 0 -0.631926 -1.043880 1.106021 12 1 0 1.334537 -2.614416 0.232936 13 1 0 3.456279 -1.849758 -0.825529 14 1 0 -1.247069 -0.468495 1.790075 15 16 0 -1.984190 -0.168965 -0.603542 16 8 0 -3.255534 -0.649549 -0.165700 17 1 0 0.068122 2.805602 0.563084 18 1 0 -0.889799 -2.095173 1.126195 19 8 0 -1.458131 1.185779 -0.556264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120490 0.6908180 0.5919194 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 337.3186534678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003365 -0.000286 -0.001500 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372742357399E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032718 -0.000003565 -0.000026743 2 6 -0.000015017 0.000019502 -0.000030611 3 6 0.000037733 0.000007850 0.000062669 4 6 0.000078999 -0.000024503 -0.000004610 5 6 0.000013594 -0.000018432 0.000049423 6 6 -0.000006981 -0.000005903 0.000007014 7 1 -0.000017353 0.000000384 -0.000015647 8 1 0.000012233 0.000000909 0.000033712 9 1 0.000001470 0.000000648 -0.000006769 10 6 -0.000022130 -0.000016995 -0.000040523 11 6 -0.000037026 0.000004910 0.000010108 12 1 -0.000005013 -0.000003428 -0.000039584 13 1 -0.000007219 0.000001878 -0.000015975 14 1 -0.000012164 0.000014298 0.000023266 15 16 -0.000031514 0.000014271 -0.000031624 16 8 -0.000027461 0.000021072 0.000001934 17 1 0.000045678 0.000002613 0.000030748 18 1 0.000011004 0.000025900 0.000012382 19 8 0.000013885 -0.000041409 -0.000019169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078999 RMS 0.000025472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106161 RMS 0.000032329 Search for a saddle point. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 15 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04761 0.00301 0.00723 0.00874 0.01331 Eigenvalues --- 0.01769 0.02002 0.02305 0.02674 0.02945 Eigenvalues --- 0.02970 0.03077 0.03173 0.03556 0.04547 Eigenvalues --- 0.05049 0.07873 0.08456 0.10087 0.10215 Eigenvalues --- 0.10774 0.10925 0.11046 0.11449 0.12661 Eigenvalues --- 0.13961 0.15684 0.15829 0.16661 0.17746 Eigenvalues --- 0.23930 0.24650 0.25297 0.25639 0.25740 Eigenvalues --- 0.26360 0.26580 0.27440 0.28115 0.28721 Eigenvalues --- 0.30495 0.38519 0.43188 0.47308 0.49224 Eigenvalues --- 0.52625 0.53808 0.61792 0.64685 0.74130 Eigenvalues --- 0.85784 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 -0.73456 -0.31447 -0.29106 0.23542 0.17278 R19 D21 A23 R9 A28 1 0.15057 0.12746 0.12392 0.11516 -0.10907 RFO step: Lambda0=1.110350052D-07 Lambda=-1.07066387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325406 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00003 0.00000 0.00026 0.00026 2.55927 R2 2.73625 0.00003 0.00000 -0.00001 -0.00001 2.73624 R3 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05539 R4 2.75653 0.00001 0.00000 -0.00004 -0.00004 2.75650 R5 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R6 2.75768 -0.00001 0.00000 0.00044 0.00044 2.75812 R7 2.59003 -0.00002 0.00000 -0.00019 -0.00019 2.58984 R8 2.76103 0.00001 0.00000 -0.00001 -0.00001 2.76102 R9 2.59262 -0.00006 0.00000 -0.00050 -0.00050 2.59212 R10 2.55919 0.00002 0.00000 0.00024 0.00024 2.55943 R11 2.05840 0.00000 0.00000 -0.00002 -0.00002 2.05838 R12 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06009 R13 2.04829 -0.00001 0.00000 -0.00003 -0.00003 2.04827 R14 2.04808 0.00000 0.00000 -0.00006 -0.00006 2.04802 R15 3.92565 -0.00006 0.00000 0.00180 0.00180 3.92745 R16 2.05050 -0.00002 0.00000 -0.00008 -0.00008 2.05043 R17 2.04591 -0.00002 0.00000 -0.00016 -0.00016 2.04574 R18 2.69840 -0.00003 0.00000 -0.00021 -0.00021 2.69818 R19 2.74778 -0.00006 0.00000 -0.00051 -0.00051 2.74727 A1 2.09755 0.00000 0.00000 0.00007 0.00007 2.09762 A2 2.12713 0.00000 0.00000 -0.00001 -0.00001 2.12712 A3 2.05850 0.00000 0.00000 -0.00005 -0.00005 2.05844 A4 2.12391 -0.00002 0.00000 -0.00007 -0.00008 2.12383 A5 2.11716 0.00001 0.00000 0.00009 0.00009 2.11725 A6 2.04206 0.00001 0.00000 -0.00001 -0.00001 2.04205 A7 2.06225 0.00002 0.00000 -0.00003 -0.00003 2.06222 A8 2.10281 0.00008 0.00000 0.00021 0.00022 2.10303 A9 2.11025 -0.00010 0.00000 -0.00012 -0.00012 2.11013 A10 2.05097 0.00001 0.00000 0.00003 0.00003 2.05099 A11 2.12264 -0.00006 0.00000 -0.00021 -0.00021 2.12243 A12 2.10286 0.00005 0.00000 0.00026 0.00026 2.10313 A13 2.12253 -0.00002 0.00000 -0.00007 -0.00007 2.12246 A14 2.04219 0.00000 0.00000 -0.00011 -0.00011 2.04208 A15 2.11831 0.00002 0.00000 0.00017 0.00017 2.11848 A16 2.10874 0.00001 0.00000 0.00003 0.00003 2.10878 A17 2.05338 -0.00001 0.00000 -0.00005 -0.00005 2.05334 A18 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 A19 2.16463 -0.00003 0.00000 -0.00029 -0.00029 2.16434 A20 2.13077 0.00005 0.00000 0.00053 0.00053 2.13130 A21 1.67313 -0.00010 0.00000 -0.00067 -0.00067 1.67246 A22 1.97830 -0.00001 0.00000 -0.00005 -0.00005 1.97825 A23 1.43222 0.00002 0.00000 0.00123 0.00123 1.43345 A24 1.73052 0.00004 0.00000 -0.00192 -0.00192 1.72860 A25 2.14675 -0.00002 0.00000 -0.00002 -0.00002 2.14673 A26 2.12611 0.00003 0.00000 0.00030 0.00030 2.12641 A27 1.94780 0.00001 0.00000 0.00038 0.00038 1.94818 A28 2.24684 -0.00003 0.00000 0.00065 0.00065 2.24749 A29 2.12797 -0.00011 0.00000 0.00025 0.00025 2.12822 D1 0.02123 0.00000 0.00000 -0.00049 -0.00049 0.02074 D2 -3.13209 -0.00001 0.00000 0.00005 0.00005 -3.13204 D3 -3.12201 -0.00001 0.00000 -0.00096 -0.00096 -3.12296 D4 0.00786 -0.00001 0.00000 -0.00042 -0.00042 0.00744 D5 0.00354 0.00001 0.00000 0.00231 0.00231 0.00585 D6 -3.13928 0.00001 0.00000 0.00287 0.00287 -3.13641 D7 -3.13647 0.00002 0.00000 0.00275 0.00275 -3.13372 D8 0.00390 0.00002 0.00000 0.00332 0.00332 0.00721 D9 -0.02878 -0.00001 0.00000 -0.00280 -0.00280 -0.03158 D10 -3.03709 -0.00001 0.00000 -0.00335 -0.00335 -3.04044 D11 3.12406 -0.00001 0.00000 -0.00332 -0.00332 3.12074 D12 0.11575 0.00000 0.00000 -0.00387 -0.00387 0.11188 D13 0.01227 0.00002 0.00000 0.00426 0.00426 0.01653 D14 -3.00561 0.00002 0.00000 0.00352 0.00352 -3.00209 D15 3.01999 0.00003 0.00000 0.00483 0.00483 3.02482 D16 0.00211 0.00003 0.00000 0.00409 0.00409 0.00620 D17 -2.88394 0.00001 0.00000 -0.00083 -0.00083 -2.88477 D18 0.10015 0.00006 0.00000 0.00079 0.00079 0.10093 D19 1.92681 0.00005 0.00000 -0.00185 -0.00185 1.92496 D20 0.39463 0.00001 0.00000 -0.00140 -0.00140 0.39323 D21 -2.90447 0.00005 0.00000 0.00022 0.00022 -2.90425 D22 -1.07780 0.00005 0.00000 -0.00242 -0.00242 -1.08022 D23 0.01142 -0.00001 0.00000 -0.00263 -0.00263 0.00879 D24 3.13447 -0.00002 0.00000 -0.00343 -0.00343 3.13104 D25 3.03077 -0.00002 0.00000 -0.00194 -0.00194 3.02884 D26 -0.12936 -0.00003 0.00000 -0.00274 -0.00274 -0.13210 D27 -0.49667 0.00001 0.00000 0.00044 0.00044 -0.49623 D28 3.04895 -0.00002 0.00000 -0.00170 -0.00170 3.04726 D29 2.77226 0.00002 0.00000 -0.00030 -0.00030 2.77196 D30 0.03470 -0.00001 0.00000 -0.00244 -0.00244 0.03226 D31 -0.01996 -0.00001 0.00000 -0.00066 -0.00066 -0.02062 D32 3.12291 -0.00001 0.00000 -0.00125 -0.00125 3.12167 D33 3.14098 0.00001 0.00000 0.00018 0.00018 3.14116 D34 0.00066 0.00001 0.00000 -0.00041 -0.00040 0.00026 D35 0.99022 -0.00003 0.00000 -0.00120 -0.00120 0.98901 D36 -1.16727 -0.00001 0.00000 -0.00102 -0.00102 -1.16829 D37 -3.13094 0.00001 0.00000 -0.00127 -0.00127 -3.13221 D38 1.81838 0.00000 0.00000 0.00158 0.00158 1.81996 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010116 0.001800 NO RMS Displacement 0.003255 0.001200 NO Predicted change in Energy=-4.798376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208023 0.187756 0.358124 2 6 0 -2.275886 1.040497 -0.129833 3 6 0 -0.983738 0.567753 -0.614185 4 6 0 -0.695095 -0.860152 -0.524630 5 6 0 -1.734633 -1.725540 0.027803 6 6 0 -2.928135 -1.230848 0.434260 7 1 0 0.865151 1.191524 -1.566669 8 1 0 -4.178942 0.534939 0.704249 9 1 0 -2.463893 2.113274 -0.187246 10 6 0 -0.014156 1.459459 -0.992335 11 6 0 0.550493 -1.360830 -0.806350 12 1 0 -1.514323 -2.790927 0.081423 13 1 0 -3.709680 -1.880179 0.829223 14 1 0 1.234825 -0.886024 -1.501733 15 16 0 1.757470 -0.263379 0.884568 16 8 0 3.054494 -0.806260 0.636233 17 1 0 -0.132120 2.528787 -0.861303 18 1 0 0.792704 -2.405595 -0.658911 19 8 0 1.260958 1.073644 0.602852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354308 0.000000 3 C 2.457077 1.458675 0.000000 4 C 2.862197 2.503444 1.459537 0.000000 5 C 2.437353 2.822900 2.497035 1.461067 0.000000 6 C 1.447954 2.429535 2.848664 2.458323 1.354391 7 H 4.615532 3.457373 2.171338 2.780214 4.220247 8 H 1.087668 2.138434 3.456685 3.948874 3.397351 9 H 2.135130 1.090639 2.182149 3.476167 3.913382 10 C 3.693475 2.456596 1.370484 2.462321 3.760976 11 C 4.228541 3.769942 2.471886 1.371690 2.459801 12 H 3.437693 3.912086 3.470753 2.183192 1.089248 13 H 2.179437 3.392035 3.937837 3.458481 2.137054 14 H 4.934670 4.233046 2.797003 2.163329 3.444118 15 S 5.013660 4.358562 3.232841 2.890857 3.881591 16 O 6.347010 5.693007 4.445084 3.925548 4.914367 17 H 4.053222 2.710312 2.152203 3.451840 4.632263 18 H 4.875002 4.644537 3.463891 2.149412 2.705824 19 O 4.562509 3.612090 2.603030 2.972697 4.140010 6 7 8 9 10 6 C 0.000000 7 H 4.925508 0.000000 8 H 2.180692 5.570552 0.000000 9 H 3.432921 3.719538 2.495455 0.000000 10 C 4.214760 1.083896 4.591141 2.660235 0.000000 11 C 3.695519 2.681717 5.314452 4.641035 2.882265 12 H 2.134761 4.923213 4.306913 5.002505 4.633491 13 H 1.090155 6.008722 2.463457 4.304981 5.303598 14 H 4.604042 2.111180 6.016175 4.940058 2.705684 15 S 4.805588 2.986895 5.992563 4.961570 3.103159 16 O 6.001077 3.692850 7.357040 6.297174 4.147570 17 H 4.861177 1.811178 4.775264 2.462553 1.083766 18 H 4.052123 3.710598 5.934830 5.589997 3.962428 19 O 4.784100 2.208479 5.467449 3.947100 2.078314 11 12 13 14 15 11 C 0.000000 12 H 2.663978 0.000000 13 H 4.592809 2.491638 0.000000 14 H 1.085039 3.700385 5.556062 0.000000 15 S 2.349553 4.211671 5.701477 2.520968 0.000000 16 O 2.942553 5.012067 6.851613 2.808640 1.427817 17 H 3.949444 5.576610 5.924170 3.733580 3.796684 18 H 1.082561 2.453355 4.770961 1.793019 2.811084 19 O 2.901254 4.786333 5.786498 2.875805 1.453794 16 17 18 19 16 O 0.000000 17 H 4.849708 0.000000 18 H 3.057935 5.024380 0.000000 19 O 2.598447 2.490353 3.730471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009994 0.272556 -0.593989 2 6 0 2.129138 1.197900 -0.144565 3 6 0 0.885214 0.815231 0.514184 4 6 0 0.585025 -0.606986 0.646214 5 6 0 1.566891 -1.555255 0.125215 6 6 0 2.719779 -1.138768 -0.450774 7 1 0 -0.866778 1.590871 1.535757 8 1 0 3.946280 0.554542 -1.070301 9 1 0 2.325039 2.265520 -0.250893 10 6 0 -0.042849 1.764911 0.853348 11 6 0 -0.631161 -1.045460 1.104653 12 1 0 1.339194 -2.614536 0.237193 13 1 0 3.459833 -1.847668 -0.822554 14 1 0 -1.247484 -0.470346 1.787806 15 16 0 -1.984256 -0.168083 -0.604072 16 8 0 -3.254851 -0.652080 -0.168187 17 1 0 0.066051 2.804720 0.567891 18 1 0 -0.889185 -2.096658 1.123241 19 8 0 -1.459780 1.186843 -0.552901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108652 0.6907665 0.5918935 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 337.3069350258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 -0.000056 -0.000251 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372747941492E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105190 0.000131397 -0.000063405 2 6 -0.000135757 -0.000097583 0.000071907 3 6 0.000070569 -0.000012142 -0.000011564 4 6 -0.000068364 0.000084811 0.000003922 5 6 -0.000157019 0.000054071 0.000095628 6 6 0.000144234 -0.000089473 -0.000073880 7 1 0.000006264 -0.000001197 0.000012964 8 1 0.000005309 0.000003458 0.000000894 9 1 -0.000015372 -0.000009914 -0.000025331 10 6 -0.000063134 -0.000010238 0.000020002 11 6 0.000056677 -0.000044408 -0.000032221 12 1 -0.000011543 0.000000991 -0.000008167 13 1 0.000011858 0.000000038 0.000016209 14 1 0.000010477 -0.000003504 -0.000025279 15 16 -0.000016335 0.000010347 0.000045860 16 8 0.000009207 0.000009923 0.000001056 17 1 -0.000003111 0.000001785 -0.000004441 18 1 -0.000000305 -0.000025000 -0.000026524 19 8 0.000051154 -0.000003360 0.000002371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157019 RMS 0.000055182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173577 RMS 0.000042039 Search for a saddle point. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 15 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04869 0.00578 0.00808 0.00879 0.01296 Eigenvalues --- 0.01830 0.01995 0.02310 0.02652 0.02840 Eigenvalues --- 0.02967 0.03068 0.03159 0.03501 0.04444 Eigenvalues --- 0.05108 0.07890 0.08373 0.10087 0.10226 Eigenvalues --- 0.10824 0.10925 0.11047 0.11453 0.12622 Eigenvalues --- 0.13918 0.15668 0.15819 0.16634 0.17760 Eigenvalues --- 0.23893 0.24646 0.25373 0.25646 0.25735 Eigenvalues --- 0.26361 0.26564 0.27435 0.28115 0.28517 Eigenvalues --- 0.30530 0.38720 0.43311 0.47325 0.49329 Eigenvalues --- 0.52628 0.53815 0.61919 0.65068 0.74248 Eigenvalues --- 0.86476 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 0.73516 0.32199 0.28794 -0.21354 -0.17750 R19 D38 R9 D22 A23 1 -0.15460 0.13516 -0.11812 -0.10659 -0.10465 RFO step: Lambda0=1.624496542D-07 Lambda=-7.76789841D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151128 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55927 -0.00017 0.00000 -0.00034 -0.00034 2.55893 R2 2.73624 0.00002 0.00000 0.00013 0.00013 2.73637 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75650 0.00003 0.00000 0.00010 0.00010 2.75659 R5 2.06101 -0.00001 0.00000 0.00000 0.00000 2.06101 R6 2.75812 -0.00001 0.00000 -0.00031 -0.00031 2.75781 R7 2.58984 -0.00003 0.00000 0.00008 0.00008 2.58992 R8 2.76102 0.00003 0.00000 0.00013 0.00013 2.76115 R9 2.59212 0.00010 0.00000 0.00032 0.00032 2.59244 R10 2.55943 -0.00017 0.00000 -0.00034 -0.00034 2.55908 R11 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R12 2.06009 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.04827 0.00000 0.00000 0.00003 0.00003 2.04830 R14 2.04802 0.00000 0.00000 0.00002 0.00002 2.04804 R15 3.92745 0.00006 0.00000 -0.00137 -0.00137 3.92607 R16 2.05043 0.00002 0.00000 0.00005 0.00005 2.05047 R17 2.04574 0.00002 0.00000 0.00008 0.00008 2.04582 R18 2.69818 0.00000 0.00000 0.00008 0.00008 2.69826 R19 2.74727 -0.00001 0.00000 0.00023 0.00023 2.74750 A1 2.09762 0.00001 0.00000 -0.00004 -0.00004 2.09758 A2 2.12712 -0.00001 0.00000 0.00006 0.00006 2.12718 A3 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05842 A4 2.12383 0.00001 0.00000 0.00005 0.00005 2.12388 A5 2.11725 -0.00001 0.00000 0.00000 0.00000 2.11725 A6 2.04205 0.00000 0.00000 -0.00005 -0.00005 2.04200 A7 2.06222 -0.00002 0.00000 0.00004 0.00004 2.06226 A8 2.10303 -0.00005 0.00000 -0.00003 -0.00003 2.10300 A9 2.11013 0.00007 0.00000 -0.00001 -0.00001 2.11012 A10 2.05099 -0.00003 0.00000 -0.00007 -0.00007 2.05093 A11 2.12243 0.00006 0.00000 0.00017 0.00017 2.12260 A12 2.10313 -0.00002 0.00000 -0.00015 -0.00015 2.10298 A13 2.12246 0.00001 0.00000 0.00006 0.00006 2.12252 A14 2.04208 0.00000 0.00000 -0.00004 -0.00004 2.04204 A15 2.11848 -0.00002 0.00000 -0.00002 -0.00002 2.11846 A16 2.10878 0.00001 0.00000 0.00000 0.00000 2.10878 A17 2.05334 0.00000 0.00000 -0.00003 -0.00003 2.05330 A18 2.12107 -0.00001 0.00000 0.00003 0.00003 2.12110 A19 2.16434 0.00000 0.00000 -0.00005 -0.00005 2.16430 A20 2.13130 0.00000 0.00000 -0.00011 -0.00011 2.13119 A21 1.67246 0.00009 0.00000 0.00049 0.00049 1.67296 A22 1.97825 0.00000 0.00000 0.00009 0.00009 1.97834 A23 1.43345 0.00000 0.00000 -0.00047 -0.00047 1.43298 A24 1.72860 -0.00007 0.00000 0.00040 0.00040 1.72899 A25 2.14673 0.00000 0.00000 -0.00003 -0.00003 2.14670 A26 2.12641 0.00000 0.00000 -0.00010 -0.00010 2.12631 A27 1.94818 -0.00001 0.00000 -0.00020 -0.00020 1.94798 A28 2.24749 -0.00003 0.00000 -0.00039 -0.00039 2.24710 A29 2.12822 0.00013 0.00000 0.00015 0.00015 2.12837 D1 0.02074 -0.00001 0.00000 -0.00032 -0.00032 0.02042 D2 -3.13204 -0.00001 0.00000 -0.00077 -0.00077 -3.13281 D3 -3.12296 -0.00001 0.00000 -0.00020 -0.00020 -3.12317 D4 0.00744 -0.00001 0.00000 -0.00065 -0.00065 0.00679 D5 0.00585 -0.00001 0.00000 -0.00099 -0.00099 0.00486 D6 -3.13641 -0.00001 0.00000 -0.00114 -0.00114 -3.13755 D7 -3.13372 -0.00001 0.00000 -0.00111 -0.00111 -3.13482 D8 0.00721 0.00000 0.00000 -0.00125 -0.00125 0.00596 D9 -0.03158 0.00003 0.00000 0.00194 0.00194 -0.02964 D10 -3.04044 0.00001 0.00000 0.00193 0.00193 -3.03851 D11 3.12074 0.00003 0.00000 0.00237 0.00237 3.12311 D12 0.11188 0.00001 0.00000 0.00236 0.00236 0.11424 D13 0.01653 -0.00003 0.00000 -0.00224 -0.00224 0.01429 D14 -3.00209 -0.00006 0.00000 -0.00179 -0.00179 -3.00388 D15 3.02482 -0.00002 0.00000 -0.00223 -0.00223 3.02259 D16 0.00620 -0.00005 0.00000 -0.00178 -0.00178 0.00443 D17 -2.88477 0.00000 0.00000 0.00100 0.00100 -2.88377 D18 0.10093 -0.00003 0.00000 0.00046 0.00046 0.10139 D19 1.92496 -0.00006 0.00000 0.00124 0.00124 1.92620 D20 0.39323 -0.00002 0.00000 0.00099 0.00099 0.39422 D21 -2.90425 -0.00004 0.00000 0.00044 0.00044 -2.90381 D22 -1.08022 -0.00008 0.00000 0.00123 0.00123 -1.07900 D23 0.00879 0.00001 0.00000 0.00104 0.00104 0.00982 D24 3.13104 0.00000 0.00000 0.00077 0.00077 3.13181 D25 3.02884 0.00004 0.00000 0.00061 0.00061 3.02945 D26 -0.13210 0.00003 0.00000 0.00035 0.00035 -0.13175 D27 -0.49623 0.00000 0.00000 -0.00004 -0.00004 -0.49628 D28 3.04726 0.00004 0.00000 0.00100 0.00100 3.04825 D29 2.77196 -0.00003 0.00000 0.00042 0.00042 2.77237 D30 0.03226 0.00001 0.00000 0.00146 0.00146 0.03372 D31 -0.02062 0.00001 0.00000 0.00060 0.00060 -0.02002 D32 3.12167 0.00000 0.00000 0.00075 0.00075 3.12241 D33 3.14116 0.00003 0.00000 0.00087 0.00087 -3.14115 D34 0.00026 0.00002 0.00000 0.00102 0.00102 0.00128 D35 0.98901 -0.00002 0.00000 -0.00063 -0.00063 0.98838 D36 -1.16829 -0.00001 0.00000 -0.00052 -0.00052 -1.16881 D37 -3.13221 -0.00002 0.00000 -0.00053 -0.00053 -3.13274 D38 1.81996 0.00001 0.00000 0.00061 0.00061 1.82057 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006248 0.001800 NO RMS Displacement 0.001511 0.001200 NO Predicted change in Energy=-3.071722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208217 0.187794 0.357424 2 6 0 -2.276541 1.040397 -0.131158 3 6 0 -0.983737 0.567937 -0.614189 4 6 0 -0.695026 -0.859797 -0.524823 5 6 0 -1.734094 -1.725106 0.028798 6 6 0 -2.927458 -1.230613 0.435299 7 1 0 0.865744 1.192425 -1.565106 8 1 0 -4.179514 0.534742 0.702729 9 1 0 -2.465431 2.112912 -0.190553 10 6 0 -0.013812 1.459932 -0.990923 11 6 0 0.550489 -1.360709 -0.807274 12 1 0 -1.513457 -2.790408 0.082976 13 1 0 -3.708352 -1.879815 0.831776 14 1 0 1.234464 -0.886009 -1.503119 15 16 0 1.757012 -0.264707 0.884344 16 8 0 3.054228 -0.807236 0.636006 17 1 0 -0.132011 2.529166 -0.859229 18 1 0 0.792293 -2.405740 -0.660753 19 8 0 1.260888 1.072734 0.603313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354129 0.000000 3 C 2.457000 1.458725 0.000000 4 C 2.862155 2.503378 1.459371 0.000000 5 C 2.437256 2.822737 2.496901 1.461137 0.000000 6 C 1.448022 2.429415 2.848553 2.458270 1.354209 7 H 4.615470 3.457351 2.171361 2.780253 4.220389 8 H 1.087670 2.138308 3.456640 3.948832 3.397230 9 H 2.134968 1.090640 2.182162 3.476071 3.913228 10 C 3.693318 2.456654 1.370525 2.462203 3.760807 11 C 4.228741 3.770218 2.472005 1.371860 2.459902 12 H 3.437618 3.911934 3.470609 2.183234 1.089259 13 H 2.179484 3.391897 3.937744 3.458458 2.136914 14 H 4.934783 4.233258 2.797244 2.163488 3.444298 15 S 5.013571 4.359368 3.232739 2.890048 3.879761 16 O 6.347118 5.693803 4.445138 3.925200 4.913168 17 H 4.052815 2.710263 2.152185 3.451649 4.631856 18 H 4.875159 4.644790 3.463987 2.149543 2.705804 19 O 4.562508 3.613018 2.602974 2.972031 4.138586 6 7 8 9 10 6 C 0.000000 7 H 4.925557 0.000000 8 H 2.180744 5.570480 0.000000 9 H 3.432829 3.719331 2.495326 0.000000 10 C 4.214555 1.083911 4.591024 2.660341 0.000000 11 C 3.695541 2.681826 5.314675 4.641354 2.882391 12 H 2.134594 4.923386 4.306806 5.002362 4.633313 13 H 1.090162 6.008832 2.463480 4.304866 5.303373 14 H 4.604108 2.111797 6.016266 4.940201 2.706285 15 S 4.804047 2.986201 5.992865 4.963618 3.102712 16 O 6.000008 3.692289 7.357471 6.298976 4.147267 17 H 4.860685 1.811257 4.774905 2.462772 1.083778 18 H 4.052011 3.710801 5.935013 5.590355 3.962605 19 O 4.782874 2.207375 5.467842 3.949386 2.077588 11 12 13 14 15 11 C 0.000000 12 H 2.663917 0.000000 13 H 4.592786 2.491475 0.000000 14 H 1.085063 3.700473 5.556151 0.000000 15 S 2.349146 4.209195 5.699258 2.521716 0.000000 16 O 2.942465 5.010245 6.849908 2.809555 1.427858 17 H 3.949637 5.576200 5.923582 3.734336 3.796601 18 H 1.082602 2.453076 4.770749 1.792952 2.811055 19 O 2.901046 4.784518 5.784729 2.876530 1.453914 16 17 18 19 16 O 0.000000 17 H 4.849683 0.000000 18 H 3.058292 5.024641 0.000000 19 O 2.598350 2.490058 3.730580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010346 0.271487 -0.593243 2 6 0 2.130360 1.197306 -0.143635 3 6 0 0.885458 0.815514 0.513885 4 6 0 0.584617 -0.606332 0.646597 5 6 0 1.565549 -1.555281 0.124880 6 6 0 2.718508 -1.139690 -0.451185 7 1 0 -0.867016 1.592772 1.533453 8 1 0 3.947235 0.552776 -1.068786 9 1 0 2.327772 2.264798 -0.248438 10 6 0 -0.042706 1.765806 0.851224 11 6 0 -0.631645 -1.044264 1.105859 12 1 0 1.337026 -2.614411 0.236707 13 1 0 3.457508 -1.849103 -0.824099 14 1 0 -1.247381 -0.468686 1.789191 15 16 0 -1.983870 -0.168501 -0.603825 16 8 0 -3.254887 -0.651453 -0.167877 17 1 0 0.066821 2.805275 0.564723 18 1 0 -0.889619 -2.095492 1.125727 19 8 0 -1.459282 1.186554 -0.553821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110903 0.6908842 0.5919761 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 337.3159870063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 0.000025 0.000132 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) = -0.372776732604E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029704 -0.000031555 0.000018019 2 6 0.000029445 0.000028548 -0.000022298 3 6 0.000004134 0.000008884 0.000002693 4 6 0.000012242 -0.000027124 0.000013379 5 6 0.000046408 -0.000020268 -0.000025536 6 6 -0.000041918 0.000020674 0.000010715 7 1 0.000004181 0.000007140 -0.000000376 8 1 -0.000000827 -0.000001302 0.000002000 9 1 0.000001203 0.000002055 -0.000001429 10 6 -0.000005492 -0.000001819 0.000001301 11 6 -0.000030472 0.000001690 -0.000001519 12 1 0.000002933 -0.000000206 0.000005064 13 1 -0.000002071 0.000000728 0.000000095 14 1 -0.000002273 0.000002543 -0.000001414 15 16 -0.000004326 -0.000002759 0.000000874 16 8 0.000000206 0.000003077 -0.000001483 17 1 0.000005230 0.000000378 -0.000003103 18 1 0.000002697 0.000004518 -0.000000013 19 8 0.000008402 0.000004800 0.000003031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046408 RMS 0.000014735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047622 RMS 0.000009220 Search for a saddle point. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 9 10 15 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04923 0.00605 0.00727 0.00918 0.01223 Eigenvalues --- 0.01813 0.01990 0.02269 0.02613 0.02747 Eigenvalues --- 0.02999 0.03081 0.03165 0.03536 0.04402 Eigenvalues --- 0.05176 0.07909 0.08397 0.10047 0.10252 Eigenvalues --- 0.10883 0.10928 0.11047 0.11460 0.12601 Eigenvalues --- 0.13898 0.15666 0.15814 0.16645 0.17759 Eigenvalues --- 0.23877 0.24644 0.25415 0.25650 0.25731 Eigenvalues --- 0.26361 0.26556 0.27439 0.28116 0.28444 Eigenvalues --- 0.30548 0.38935 0.43419 0.47342 0.49412 Eigenvalues --- 0.52631 0.53817 0.62037 0.65311 0.74345 Eigenvalues --- 0.87430 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 D17 1 -0.73189 -0.32099 -0.29003 0.21615 0.16602 R19 D38 R9 A28 D22 1 0.15769 -0.13890 0.11690 -0.11348 0.11035 RFO step: Lambda0=2.932967896D-10 Lambda=-3.27458711D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027185 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 0.00005 0.00000 0.00012 0.00012 2.55905 R2 2.73637 0.00000 0.00000 -0.00005 -0.00005 2.73631 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75659 0.00000 0.00000 -0.00004 -0.00004 2.75655 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75781 0.00002 0.00000 0.00005 0.00005 2.75786 R7 2.58992 0.00001 0.00000 0.00002 0.00002 2.58993 R8 2.76115 -0.00001 0.00000 -0.00006 -0.00006 2.76108 R9 2.59244 -0.00003 0.00000 -0.00006 -0.00006 2.59238 R10 2.55908 0.00005 0.00000 0.00012 0.00012 2.55920 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R14 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R15 3.92607 0.00000 0.00000 -0.00002 -0.00002 3.92606 R16 2.05047 0.00000 0.00000 0.00001 0.00001 2.05048 R17 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 R18 2.69826 0.00000 0.00000 0.00001 0.00001 2.69827 R19 2.74750 0.00000 0.00000 0.00002 0.00002 2.74752 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12716 A3 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A4 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A5 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11724 A6 2.04200 0.00000 0.00000 0.00002 0.00002 2.04202 A7 2.06226 0.00000 0.00000 -0.00002 -0.00002 2.06224 A8 2.10300 -0.00001 0.00000 -0.00002 -0.00002 2.10298 A9 2.11012 0.00001 0.00000 0.00005 0.00005 2.11017 A10 2.05093 0.00001 0.00000 0.00005 0.00005 2.05098 A11 2.12260 -0.00001 0.00000 -0.00008 -0.00008 2.12252 A12 2.10298 0.00000 0.00000 0.00004 0.00004 2.10302 A13 2.12252 -0.00001 0.00000 -0.00004 -0.00004 2.12249 A14 2.04204 0.00000 0.00000 0.00005 0.00005 2.04208 A15 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A18 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A19 2.16430 0.00001 0.00000 0.00009 0.00009 2.16439 A20 2.13119 0.00000 0.00000 0.00000 0.00000 2.13119 A21 1.67296 0.00001 0.00000 0.00014 0.00014 1.67309 A22 1.97834 -0.00001 0.00000 -0.00010 -0.00010 1.97824 A23 1.43298 0.00000 0.00000 -0.00009 -0.00009 1.43289 A24 1.72899 -0.00001 0.00000 0.00001 0.00001 1.72901 A25 2.14670 -0.00001 0.00000 -0.00005 -0.00005 2.14665 A26 2.12631 0.00001 0.00000 0.00008 0.00008 2.12639 A27 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A28 2.24710 -0.00001 0.00000 -0.00008 -0.00008 2.24702 A29 2.12837 -0.00001 0.00000 -0.00013 -0.00013 2.12824 D1 0.02042 0.00000 0.00000 0.00005 0.00005 0.02047 D2 -3.13281 0.00000 0.00000 0.00002 0.00002 -3.13279 D3 -3.12317 0.00000 0.00000 0.00004 0.00004 -3.12313 D4 0.00679 0.00000 0.00000 0.00000 0.00000 0.00679 D5 0.00486 0.00000 0.00000 -0.00008 -0.00008 0.00477 D6 -3.13755 0.00000 0.00000 -0.00013 -0.00013 -3.13767 D7 -3.13482 0.00000 0.00000 -0.00007 -0.00007 -3.13489 D8 0.00596 0.00000 0.00000 -0.00011 -0.00011 0.00585 D9 -0.02964 0.00000 0.00000 0.00013 0.00013 -0.02951 D10 -3.03851 0.00000 0.00000 0.00006 0.00006 -3.03845 D11 3.12311 0.00000 0.00000 0.00017 0.00017 3.12328 D12 0.11424 0.00000 0.00000 0.00009 0.00009 0.11433 D13 0.01429 0.00000 0.00000 -0.00029 -0.00029 0.01400 D14 -3.00388 -0.00001 0.00000 -0.00043 -0.00043 -3.00431 D15 3.02259 0.00000 0.00000 -0.00021 -0.00021 3.02238 D16 0.00443 0.00000 0.00000 -0.00035 -0.00035 0.00407 D17 -2.88377 0.00000 0.00000 0.00023 0.00023 -2.88354 D18 0.10139 0.00000 0.00000 0.00014 0.00014 0.10153 D19 1.92620 0.00000 0.00000 0.00025 0.00025 1.92645 D20 0.39422 0.00000 0.00000 0.00016 0.00016 0.39437 D21 -2.90381 0.00000 0.00000 0.00006 0.00006 -2.90374 D22 -1.07900 0.00000 0.00000 0.00017 0.00017 -1.07883 D23 0.00982 0.00000 0.00000 0.00027 0.00027 0.01009 D24 3.13181 0.00000 0.00000 0.00038 0.00038 3.13219 D25 3.02945 0.00000 0.00000 0.00040 0.00040 3.02984 D26 -0.13175 0.00001 0.00000 0.00051 0.00051 -0.13124 D27 -0.49628 0.00000 0.00000 0.00017 0.00017 -0.49611 D28 3.04825 0.00000 0.00000 0.00012 0.00012 3.04838 D29 2.77237 0.00000 0.00000 0.00002 0.00002 2.77239 D30 0.03372 0.00000 0.00000 -0.00002 -0.00002 0.03370 D31 -0.02002 0.00000 0.00000 -0.00008 -0.00008 -0.02010 D32 3.12241 0.00000 0.00000 -0.00004 -0.00004 3.12238 D33 -3.14115 0.00000 0.00000 -0.00020 -0.00020 -3.14135 D34 0.00128 0.00000 0.00000 -0.00015 -0.00015 0.00113 D35 0.98838 0.00000 0.00000 0.00002 0.00002 0.98839 D36 -1.16881 0.00000 0.00000 -0.00006 -0.00006 -1.16887 D37 -3.13274 0.00000 0.00000 0.00006 0.00006 -3.13268 D38 1.82057 0.00000 0.00000 -0.00007 -0.00007 1.82050 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.622627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0838 -DE/DX = 0.0 ! ! R15 R(10,19) 2.0776 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1826 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8783 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6893 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9982 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1588 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4929 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9011 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5094 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.616 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6116 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0001 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.824 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6457 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5303 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.005 -DE/DX = 0.0 ! ! A20 A(3,10,17) 122.1083 -DE/DX = 0.0 ! ! A21 A(3,10,19) 95.8533 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.3505 -DE/DX = 0.0 ! ! A23 A(7,10,19) 82.1038 -DE/DX = 0.0 ! ! A24 A(17,10,19) 99.0641 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.997 -DE/DX = 0.0 ! ! A26 A(4,11,18) 121.8287 -DE/DX = 0.0 ! ! A27 A(14,11,18) 111.6111 -DE/DX = 0.0 ! ! A28 A(16,15,19) 128.7494 -DE/DX = 0.0 ! ! A29 A(10,19,15) 121.9464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1699 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4969 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9442 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.389 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7682 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6122 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6983 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0939 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.941 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5455 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8186 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1095 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1817 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2536 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -165.2278 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 5.8093 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 110.3632 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 22.587 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -166.3759 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -61.822 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5628 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4396 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5745 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5487 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4347 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 174.6521 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8453 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 1.9321 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.147 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9011 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9748 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0733 -DE/DX = 0.0 ! ! D35 D(3,10,19,15) 56.6298 -DE/DX = 0.0 ! ! D36 D(7,10,19,15) -66.968 -DE/DX = 0.0 ! ! D37 D(17,10,19,15) -179.4928 -DE/DX = 0.0 ! ! D38 D(16,15,19,10) 104.3107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208217 0.187794 0.357424 2 6 0 -2.276541 1.040397 -0.131158 3 6 0 -0.983737 0.567937 -0.614189 4 6 0 -0.695026 -0.859797 -0.524823 5 6 0 -1.734094 -1.725106 0.028798 6 6 0 -2.927458 -1.230613 0.435299 7 1 0 0.865744 1.192425 -1.565106 8 1 0 -4.179514 0.534742 0.702729 9 1 0 -2.465431 2.112912 -0.190553 10 6 0 -0.013812 1.459932 -0.990923 11 6 0 0.550489 -1.360709 -0.807274 12 1 0 -1.513457 -2.790408 0.082976 13 1 0 -3.708352 -1.879815 0.831776 14 1 0 1.234464 -0.886009 -1.503119 15 16 0 1.757012 -0.264707 0.884344 16 8 0 3.054228 -0.807236 0.636006 17 1 0 -0.132011 2.529166 -0.859229 18 1 0 0.792293 -2.405740 -0.660753 19 8 0 1.260888 1.072734 0.603313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354129 0.000000 3 C 2.457000 1.458725 0.000000 4 C 2.862155 2.503378 1.459371 0.000000 5 C 2.437256 2.822737 2.496901 1.461137 0.000000 6 C 1.448022 2.429415 2.848553 2.458270 1.354209 7 H 4.615470 3.457351 2.171361 2.780253 4.220389 8 H 1.087670 2.138308 3.456640 3.948832 3.397230 9 H 2.134968 1.090640 2.182162 3.476071 3.913228 10 C 3.693318 2.456654 1.370525 2.462203 3.760807 11 C 4.228741 3.770218 2.472005 1.371860 2.459902 12 H 3.437618 3.911934 3.470609 2.183234 1.089259 13 H 2.179484 3.391897 3.937744 3.458458 2.136914 14 H 4.934783 4.233258 2.797244 2.163488 3.444298 15 S 5.013571 4.359368 3.232739 2.890048 3.879761 16 O 6.347118 5.693803 4.445138 3.925200 4.913168 17 H 4.052815 2.710263 2.152185 3.451649 4.631856 18 H 4.875159 4.644790 3.463987 2.149543 2.705804 19 O 4.562508 3.613018 2.602974 2.972031 4.138586 6 7 8 9 10 6 C 0.000000 7 H 4.925557 0.000000 8 H 2.180744 5.570480 0.000000 9 H 3.432829 3.719331 2.495326 0.000000 10 C 4.214555 1.083911 4.591024 2.660341 0.000000 11 C 3.695541 2.681826 5.314675 4.641354 2.882391 12 H 2.134594 4.923386 4.306806 5.002362 4.633313 13 H 1.090162 6.008832 2.463480 4.304866 5.303373 14 H 4.604108 2.111797 6.016266 4.940201 2.706285 15 S 4.804047 2.986201 5.992865 4.963618 3.102712 16 O 6.000008 3.692289 7.357471 6.298976 4.147267 17 H 4.860685 1.811257 4.774905 2.462772 1.083778 18 H 4.052011 3.710801 5.935013 5.590355 3.962605 19 O 4.782874 2.207375 5.467842 3.949386 2.077588 11 12 13 14 15 11 C 0.000000 12 H 2.663917 0.000000 13 H 4.592786 2.491475 0.000000 14 H 1.085063 3.700473 5.556151 0.000000 15 S 2.349146 4.209195 5.699258 2.521716 0.000000 16 O 2.942465 5.010245 6.849908 2.809555 1.427858 17 H 3.949637 5.576200 5.923582 3.734336 3.796601 18 H 1.082602 2.453076 4.770749 1.792952 2.811055 19 O 2.901046 4.784518 5.784729 2.876530 1.453914 16 17 18 19 16 O 0.000000 17 H 4.849683 0.000000 18 H 3.058292 5.024641 0.000000 19 O 2.598350 2.490058 3.730580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010346 0.271487 -0.593243 2 6 0 2.130360 1.197306 -0.143635 3 6 0 0.885458 0.815514 0.513885 4 6 0 0.584617 -0.606332 0.646597 5 6 0 1.565549 -1.555281 0.124880 6 6 0 2.718508 -1.139690 -0.451185 7 1 0 -0.867016 1.592772 1.533453 8 1 0 3.947235 0.552776 -1.068786 9 1 0 2.327772 2.264798 -0.248438 10 6 0 -0.042706 1.765806 0.851224 11 6 0 -0.631645 -1.044264 1.105859 12 1 0 1.337026 -2.614411 0.236707 13 1 0 3.457508 -1.849103 -0.824099 14 1 0 -1.247381 -0.468686 1.789191 15 16 0 -1.983870 -0.168501 -0.603825 16 8 0 -3.254887 -0.651453 -0.167877 17 1 0 0.066821 2.805275 0.564723 18 1 0 -0.889619 -2.095492 1.125727 19 8 0 -1.459282 1.186554 -0.553821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110903 0.6908842 0.5919761 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08058 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77589 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20570 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08058 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28449 -0.16343 0.35595 0.19459 2 1PX -0.00475 -0.10052 0.04689 -0.03776 -0.05232 3 1PY -0.00079 -0.01981 0.01452 -0.06049 0.13278 4 1PZ 0.00206 0.05064 -0.02436 0.01932 0.02718 5 2 C 1S 0.01234 0.31333 -0.14641 0.12571 0.39195 6 1PX -0.00714 -0.03503 -0.00818 0.14048 -0.02503 7 1PY -0.00487 -0.10196 0.05336 -0.09072 0.00507 8 1PZ 0.00258 0.01689 0.00182 -0.06994 0.01298 9 3 C 1S 0.04702 0.38662 -0.09386 -0.29628 0.27739 10 1PX -0.02074 0.01401 -0.05369 0.17128 0.05061 11 1PY -0.01161 -0.05882 0.02785 -0.02854 0.20610 12 1PZ 0.00198 -0.02347 0.01598 -0.07353 -0.03556 13 4 C 1S 0.06747 0.38688 -0.10606 -0.27093 -0.31983 14 1PX -0.02935 0.04239 -0.05035 0.15108 0.04396 15 1PY 0.00787 0.04434 0.00587 -0.07193 0.19085 16 1PZ -0.00165 -0.03438 0.01766 -0.06423 -0.00617 17 5 C 1S 0.02044 0.31352 -0.15234 0.15302 -0.36898 18 1PX -0.01010 0.00936 -0.02580 0.16205 0.04616 19 1PY 0.00878 0.11233 -0.04612 0.01498 -0.01341 20 1PZ 0.00328 -0.00480 0.01083 -0.07972 -0.02224 21 6 C 1S 0.00815 0.29041 -0.16793 0.37549 -0.14891 22 1PX -0.00532 -0.08266 0.03734 -0.01595 0.09563 23 1PY 0.00230 0.06404 -0.03371 0.06205 0.10135 24 1PZ 0.00229 0.04144 -0.01941 0.00851 -0.04714 25 7 H 1S 0.03049 0.07830 0.01715 -0.15478 0.09019 26 8 H 1S 0.00115 0.08087 -0.05038 0.13528 0.07829 27 9 H 1S 0.00348 0.09744 -0.04403 0.02713 0.18069 28 10 C 1S 0.03901 0.20248 0.00416 -0.35202 0.29775 29 1PX -0.00704 0.05691 -0.03669 -0.04906 0.08984 30 1PY -0.02375 -0.08028 0.00044 0.08845 -0.01651 31 1PZ -0.00396 -0.02788 -0.00589 0.00474 -0.03660 32 11 C 1S 0.09246 0.17707 -0.02938 -0.29949 -0.30796 33 1PX -0.01508 0.09344 -0.01915 -0.07319 -0.10422 34 1PY 0.02790 0.04497 0.00929 -0.06395 0.01429 35 1PZ -0.02721 -0.03524 0.00459 0.01835 0.03988 36 12 H 1S 0.00777 0.09560 -0.04691 0.04019 -0.16974 37 13 H 1S 0.00148 0.08376 -0.05255 0.14489 -0.06085 38 14 H 1S 0.05519 0.06380 -0.00561 -0.13605 -0.09490 39 15 S 1S 0.62414 -0.03480 0.04121 0.03669 -0.00782 40 1PX -0.15324 0.15561 0.28712 -0.00747 -0.03908 41 1PY 0.12464 0.09546 0.32015 0.08973 0.01915 42 1PZ 0.11728 -0.01002 -0.05762 -0.04701 -0.01499 43 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 44 1D+1 -0.02963 0.01632 0.02715 -0.00320 -0.00484 45 1D-1 -0.01113 0.00665 0.01363 0.00006 0.00207 46 1D+2 0.00544 -0.02480 -0.07261 -0.01774 0.00298 47 1D-2 0.07482 -0.00617 0.00816 0.01073 0.00621 48 16 O 1S 0.47653 -0.24410 -0.49696 -0.03438 0.04952 49 1PX 0.23621 -0.07415 -0.13656 -0.01028 0.00386 50 1PY 0.11714 -0.02571 -0.02518 0.01212 0.00986 51 1PZ -0.06825 0.03242 0.05100 -0.00947 -0.00913 52 17 H 1S 0.00918 0.06775 0.00089 -0.12347 0.14046 53 18 H 1S 0.03372 0.05442 -0.01882 -0.10067 -0.13834 54 19 O 1S 0.40301 0.17238 0.59204 0.15129 0.03340 55 1PX -0.10522 0.01914 -0.04835 -0.06494 0.01664 56 1PY -0.21447 -0.04580 -0.17578 -0.05214 0.01444 57 1PZ 0.01630 0.01602 -0.00726 -0.04666 0.01548 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84890 -0.77589 -0.74767 -0.71677 1 1 C 1S -0.25338 0.30965 0.09797 -0.16775 0.18872 2 1PX 0.03507 0.12678 0.06212 -0.05786 0.07496 3 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 4 1PZ -0.01925 -0.06665 -0.03096 0.02956 -0.03907 5 2 C 1S -0.29636 -0.17198 -0.28257 0.08109 -0.10916 6 1PX -0.14321 0.15733 -0.06824 -0.15533 0.19428 7 1PY 0.05005 -0.02313 -0.18797 0.05887 -0.06537 8 1PZ 0.07052 -0.08489 0.03768 0.08283 -0.10098 9 3 C 1S 0.10522 -0.20155 0.22708 0.13988 -0.15585 10 1PX -0.14439 -0.18320 -0.10340 0.08940 -0.12489 11 1PY 0.13549 0.11255 -0.28262 0.08291 -0.05999 12 1PZ 0.06296 0.08345 0.06124 -0.03759 0.06840 13 4 C 1S -0.15311 -0.16657 0.20030 -0.16258 0.13014 14 1PX 0.14891 -0.23833 0.02317 -0.05169 0.10685 15 1PY 0.04243 -0.03092 0.31803 0.09739 -0.10796 16 1PZ -0.06094 0.10572 0.00148 0.00067 -0.07642 17 5 C 1S 0.26830 -0.20908 -0.29714 -0.04870 0.12732 18 1PX 0.17807 0.11896 0.02560 0.16420 -0.19337 19 1PY -0.03353 -0.05229 0.20080 -0.04616 0.03840 20 1PZ -0.08749 -0.06517 -0.00817 -0.09063 0.09393 21 6 C 1S 0.30816 0.26575 0.10559 0.14539 -0.19175 22 1PX -0.08556 0.18381 0.14761 0.00136 -0.05210 23 1PY -0.16063 0.08739 0.17030 -0.11658 0.12761 24 1PZ 0.04259 -0.09423 -0.07214 -0.00367 0.02522 25 7 H 1S 0.16102 0.18875 -0.07481 -0.11663 0.17108 26 8 H 1S -0.12189 0.19838 0.04971 -0.12426 0.15278 27 9 H 1S -0.12270 -0.06708 -0.24895 0.04954 -0.06183 28 10 C 1S 0.37822 0.26302 -0.15397 -0.11642 0.20963 29 1PX 0.01657 -0.09876 0.03089 0.14311 -0.11430 30 1PY 0.00055 0.04046 -0.18316 -0.06417 0.09308 31 1PZ -0.00079 0.05377 0.00331 -0.01972 0.09787 32 11 C 1S -0.32734 0.32718 -0.16773 0.10094 -0.24094 33 1PX -0.03950 -0.09166 0.07834 -0.16431 0.11446 34 1PY 0.00042 0.01058 0.15466 0.00908 0.03070 35 1PZ 0.01143 0.05288 -0.03181 0.01545 -0.11698 36 12 H 1S 0.11187 -0.08050 -0.25494 -0.02149 0.06556 37 13 H 1S 0.15552 0.17756 0.05644 0.11266 -0.16630 38 14 H 1S -0.12883 0.21035 -0.07594 0.10792 -0.17718 39 15 S 1S -0.03709 0.01418 0.00793 0.41392 0.31696 40 1PX -0.04396 0.04524 -0.00498 0.07478 0.00701 41 1PY 0.01866 -0.04691 0.01636 -0.03752 -0.00532 42 1PZ -0.01790 0.06677 -0.02189 0.00018 -0.04349 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00607 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.06760 -0.04543 0.00983 -0.41214 -0.29641 49 1PX -0.00663 0.01563 -0.00521 0.19169 0.15647 50 1PY 0.00847 -0.01254 0.00731 0.05164 0.06855 51 1PZ -0.00957 0.02528 -0.01154 -0.04633 -0.07747 52 17 H 1S 0.17365 0.12868 -0.17567 -0.08341 0.13066 53 18 H 1S -0.14471 0.15787 -0.17706 0.06743 -0.15040 54 19 O 1S 0.05051 -0.04616 -0.03666 -0.41148 -0.30343 55 1PX 0.03123 0.04678 -0.00921 -0.08624 -0.05599 56 1PY 0.03598 0.02005 -0.03587 -0.24659 -0.16208 57 1PZ 0.03221 0.06666 -0.02039 -0.03962 0.01659 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56140 -0.54489 1 1 C 1S 0.04181 -0.02306 -0.19245 -0.01155 -0.01727 2 1PX 0.32488 -0.00225 -0.13984 0.00302 0.14040 3 1PY 0.04231 0.31660 -0.03660 -0.02908 0.02774 4 1PZ -0.16636 0.00448 0.07116 -0.09386 -0.02218 5 2 C 1S 0.00208 0.07563 0.17456 0.00554 0.01406 6 1PX -0.00477 0.25129 0.03364 -0.08450 -0.05739 7 1PY 0.27971 0.06206 0.22372 0.04682 0.00837 8 1PZ 0.00069 -0.12410 -0.01634 -0.08627 0.08614 9 3 C 1S 0.09592 -0.01551 -0.21245 -0.01719 0.06748 10 1PX -0.11846 -0.18831 0.11575 -0.07694 0.14038 11 1PY 0.14137 -0.20248 -0.13189 -0.00395 -0.14860 12 1PZ 0.05577 0.10839 -0.04908 -0.23937 0.02308 13 4 C 1S 0.10301 -0.02736 0.21073 0.00367 0.03515 14 1PX -0.15024 -0.07584 -0.14930 -0.06066 0.17252 15 1PY -0.07299 0.27016 -0.03600 -0.01859 0.08690 16 1PZ 0.06410 0.05654 0.06068 -0.23564 0.05451 17 5 C 1S 0.00750 0.07970 -0.17718 -0.00420 0.00147 18 1PX -0.12523 0.20476 0.06594 -0.09699 -0.06567 19 1PY -0.25009 -0.18300 0.20866 0.02374 -0.07548 20 1PZ 0.05746 -0.09875 -0.03385 -0.08256 0.11045 21 6 C 1S 0.03271 -0.03114 0.18268 0.00424 -0.02841 22 1PX 0.27511 -0.12697 0.10990 0.00949 0.16913 23 1PY -0.18987 -0.27658 -0.12773 0.00345 -0.10029 24 1PZ -0.14160 0.06515 -0.05648 -0.09730 -0.02898 25 7 H 1S -0.18782 0.15701 0.12322 -0.08733 0.08502 26 8 H 1S 0.25656 0.03838 -0.20748 0.01936 0.09038 27 9 H 1S 0.17841 0.10806 0.25043 0.03100 0.00014 28 10 C 1S -0.05907 -0.05715 0.02330 -0.05252 -0.03551 29 1PX 0.23424 -0.18034 -0.20858 -0.08211 -0.13009 30 1PY -0.11901 -0.26778 0.27718 -0.01643 0.03436 31 1PZ -0.09853 0.13160 0.07998 -0.24772 0.06107 32 11 C 1S -0.07089 -0.06153 -0.02578 -0.06329 -0.01152 33 1PX 0.25880 -0.06944 0.28164 -0.06731 -0.09030 34 1PY 0.00764 0.30592 0.17540 -0.00297 -0.04048 35 1PZ -0.12395 0.06830 -0.11836 -0.26247 0.15580 36 12 H 1S 0.17875 0.11330 -0.24419 -0.01021 0.07232 37 13 H 1S 0.25365 0.03095 0.21558 0.02948 0.12427 38 14 H 1S -0.18725 0.13683 -0.10476 -0.11332 0.08600 39 15 S 1S 0.00361 -0.03347 0.02014 0.07738 -0.01231 40 1PX -0.01562 0.05015 -0.02912 0.20613 -0.31400 41 1PY 0.03578 0.00321 0.01827 -0.30812 -0.12390 42 1PZ -0.10651 0.12519 -0.02458 0.27359 0.02482 43 1D 0 -0.01297 0.00985 -0.00220 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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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.91761 32 11 C 1S 0.00000 1.12853 33 1PX 0.00000 0.00000 1.08289 34 1PY 0.00000 0.00000 0.00000 1.17444 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.15754 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83942 37 13 H 1S 0.00000 0.85872 38 14 H 1S 0.00000 0.00000 0.82143 39 15 S 1S 0.00000 0.00000 0.00000 1.88048 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80206 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82765 42 1PZ 0.00000 0.81829 43 1D 0 0.00000 0.00000 0.07277 44 1D+1 0.00000 0.00000 0.00000 0.05372 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04770 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20287 48 16 O 1S 0.00000 0.00000 1.87489 49 1PX 0.00000 0.00000 0.00000 1.49503 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62541 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63781 52 17 H 1S 0.00000 0.85223 53 18 H 1S 0.00000 0.00000 0.82331 54 19 O 1S 0.00000 0.00000 0.00000 1.88482 55 1PX 0.00000 0.00000 0.00000 0.00000 1.62245 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50555 57 1PZ 0.00000 1.62598 Gross orbital populations: 1 1 1 C 1S 1.10553 2 1PX 1.06684 3 1PY 0.98727 4 1PZ 1.06147 5 2 C 1S 1.10995 6 1PX 0.96136 7 1PY 1.05514 8 1PZ 0.94335 9 3 C 1S 1.08698 10 1PX 0.99506 11 1PY 0.97831 12 1PZ 1.08215 13 4 C 1S 1.08878 14 1PX 0.90551 15 1PY 0.92935 16 1PZ 0.87188 17 5 C 1S 1.11340 18 1PX 1.01337 19 1PY 1.07768 20 1PZ 1.05533 21 6 C 1S 1.10837 22 1PX 0.99899 23 1PY 1.00229 24 1PZ 0.94548 25 7 H 1S 0.85240 26 8 H 1S 0.84552 27 9 H 1S 0.85667 28 10 C 1S 1.13749 29 1PX 0.96650 30 1PY 1.06761 31 1PZ 0.91761 32 11 C 1S 1.12853 33 1PX 1.08289 34 1PY 1.17444 35 1PZ 1.15754 36 12 H 1S 0.83942 37 13 H 1S 0.85872 38 14 H 1S 0.82143 39 15 S 1S 1.88048 40 1PX 0.80206 41 1PY 0.82765 42 1PZ 0.81829 43 1D 0 0.07277 44 1D+1 0.05372 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20287 48 16 O 1S 1.87489 49 1PX 1.49503 50 1PY 1.62541 51 1PZ 1.63781 52 17 H 1S 0.85223 53 18 H 1S 0.82331 54 19 O 1S 1.88482 55 1PX 1.62245 56 1PY 1.50555 57 1PZ 1.62598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069806 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055131 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856674 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089207 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543409 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839416 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858724 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821426 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801879 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633149 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823312 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.638790 Mulliken charges: 1 1 C -0.221117 2 C -0.069806 3 C -0.142508 4 C 0.204479 5 C -0.259775 6 C -0.055131 7 H 0.147596 8 H 0.154485 9 H 0.143326 10 C -0.089207 11 C -0.543409 12 H 0.160584 13 H 0.141276 14 H 0.178574 15 S 1.198121 16 O -0.633149 17 H 0.147766 18 H 0.176688 19 O -0.638790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066633 2 C 0.073519 3 C -0.142508 4 C 0.204479 5 C -0.099191 6 C 0.086145 10 C 0.206155 11 C -0.188148 15 S 1.198121 16 O -0.633149 19 O -0.638790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8199 Y= 0.5586 Z= -0.3801 Tot= 2.8997 N-N= 3.373159870063D+02 E-N=-6.031487096742D+02 KE=-3.430478069225D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903629 2 O -1.101681 -1.079826 3 O -1.080579 -0.893101 4 O -1.018453 -1.014060 5 O -0.992434 -1.003336 6 O -0.905689 -0.908858 7 O -0.848898 -0.859789 8 O -0.775894 -0.777238 9 O -0.747668 -0.660436 10 O -0.716773 -0.679378 11 O -0.636854 -0.621377 12 O -0.613534 -0.578999 13 O -0.593751 -0.609627 14 O -0.561405 -0.453674 15 O -0.544894 -0.420813 16 O -0.540174 -0.425671 17 O -0.531516 -0.525534 18 O -0.518628 -0.427109 19 O -0.513117 -0.530813 20 O -0.496812 -0.469531 21 O -0.481659 -0.445779 22 O -0.457802 -0.442638 23 O -0.443666 -0.332507 24 O -0.436209 -0.436607 25 O -0.427618 -0.277566 26 O -0.401411 -0.384043 27 O -0.380397 -0.366201 28 O -0.343874 -0.288693 29 O -0.312843 -0.335557 30 V -0.038816 -0.289049 31 V -0.013114 -0.177982 32 V 0.022818 -0.163515 33 V 0.030639 -0.238973 34 V 0.040732 -0.195733 35 V 0.088668 -0.205943 36 V 0.100934 -0.068788 37 V 0.138643 -0.214484 38 V 0.140111 -0.210265 39 V 0.156064 -0.225793 40 V 0.165487 -0.197098 41 V 0.179593 -0.216192 42 V 0.185512 -0.207811 43 V 0.189869 -0.214372 44 V 0.203155 -0.217410 45 V 0.205699 -0.239005 46 V 0.209844 -0.244564 47 V 0.210882 -0.255911 48 V 0.212364 -0.238416 49 V 0.219701 -0.221969 50 V 0.221230 -0.212577 51 V 0.222688 -0.224482 52 V 0.234454 -0.256049 53 V 0.279242 -0.063802 54 V 0.288642 -0.119640 55 V 0.294535 -0.095713 56 V 0.299884 -0.102749 57 V 0.331085 -0.035821 Total kinetic energy from orbitals=-3.430478069225D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.2082165683, 0.1877937025,0.3574237772|C,-2.276540802,1.0403974816,-0.1311576292|C, -0.983737317,0.567937212,-0.6141888344|C,-0.6950261447,-0.8597967583,- 0.5248234871|C,-1.7340939487,-1.7251063606,0.0287984747|C,-2.927457537 2,-1.2306131752,0.4352989411|H,0.8657442603,1.1924252128,-1.5651056812 |H,-4.1795135982,0.5347421023,0.7027289848|H,-2.4654313846,2.112911868 3,-0.1905526272|C,-0.0138118554,1.4599319431,-0.990923421|C,0.55048880 81,-1.3607092093,-0.8072736236|H,-1.5134565176,-2.7904083055,0.0829760 788|H,-3.7083519899,-1.8798148101,0.831775893|H,1.2344641861,-0.886009 2853,-1.5031185913|S,1.7570117389,-0.2647071992,0.884344087|O,3.054228 2882,-0.8072358048,0.6360060849|H,-0.1320111432,2.5291655019,-0.859229 1189|H,0.7922928497,-2.4057398382,-0.6607529846|O,1.2608884154,1.07273 4242,0.603312557||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMS D=6.325e-009|RMSF=1.474e-005|Dipole=-1.1147242,0.2421226,0.0162715|PG= C01 [X(C8H8O2S1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:34:13 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2082165683,0.1877937025,0.3574237772 C,0,-2.276540802,1.0403974816,-0.1311576292 C,0,-0.983737317,0.567937212,-0.6141888344 C,0,-0.6950261447,-0.8597967583,-0.5248234871 C,0,-1.7340939487,-1.7251063606,0.0287984747 C,0,-2.9274575372,-1.2306131752,0.4352989411 H,0,0.8657442603,1.1924252128,-1.5651056812 H,0,-4.1795135982,0.5347421023,0.7027289848 H,0,-2.4654313846,2.1129118683,-0.1905526272 C,0,-0.0138118554,1.4599319431,-0.990923421 C,0,0.5504888081,-1.3607092093,-0.8072736236 H,0,-1.5134565176,-2.7904083055,0.0829760788 H,0,-3.7083519899,-1.8798148101,0.831775893 H,0,1.2344641861,-0.8860092853,-1.5031185913 S,0,1.7570117389,-0.2647071992,0.884344087 O,0,3.0542282882,-0.8072358048,0.6360060849 H,0,-0.1320111432,2.5291655019,-0.8592291189 H,0,0.7922928497,-2.4057398382,-0.6607529846 O,0,1.2608884154,1.072734242,0.603312557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.0776 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1826 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8783 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.939 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6893 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3093 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9982 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1588 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4929 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9011 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5094 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.616 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6116 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0001 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.824 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6457 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5303 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.005 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 122.1083 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 95.8533 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 113.3505 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 82.1038 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 99.0641 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.997 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 121.8287 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 111.6111 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 128.7494 calculate D2E/DX2 analytically ! ! A29 A(10,19,15) 121.9464 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1699 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4969 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9442 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.389 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2782 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7682 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6122 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6983 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.0939 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.941 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.5455 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8186 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.1095 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.1817 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2536 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -165.2278 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 5.8093 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 110.3632 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 22.587 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -166.3759 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -61.822 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5628 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4396 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.5745 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.5487 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.4347 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 174.6521 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.8453 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 1.9321 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.147 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9011 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9748 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0733 calculate D2E/DX2 analytically ! ! D35 D(3,10,19,15) 56.6298 calculate D2E/DX2 analytically ! ! D36 D(7,10,19,15) -66.968 calculate D2E/DX2 analytically ! ! D37 D(17,10,19,15) -179.4928 calculate D2E/DX2 analytically ! ! D38 D(16,15,19,10) 104.3107 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 -3.208217 0.187794 0.357424 2 6 0 -2.276541 1.040397 -0.131158 3 6 0 -0.983737 0.567937 -0.614189 4 6 0 -0.695026 -0.859797 -0.524823 5 6 0 -1.734094 -1.725106 0.028798 6 6 0 -2.927458 -1.230613 0.435299 7 1 0 0.865744 1.192425 -1.565106 8 1 0 -4.179514 0.534742 0.702729 9 1 0 -2.465431 2.112912 -0.190553 10 6 0 -0.013812 1.459932 -0.990923 11 6 0 0.550489 -1.360709 -0.807274 12 1 0 -1.513457 -2.790408 0.082976 13 1 0 -3.708352 -1.879815 0.831776 14 1 0 1.234464 -0.886009 -1.503119 15 16 0 1.757012 -0.264707 0.884344 16 8 0 3.054228 -0.807236 0.636006 17 1 0 -0.132011 2.529166 -0.859229 18 1 0 0.792293 -2.405740 -0.660753 19 8 0 1.260888 1.072734 0.603313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354129 0.000000 3 C 2.457000 1.458725 0.000000 4 C 2.862155 2.503378 1.459371 0.000000 5 C 2.437256 2.822737 2.496901 1.461137 0.000000 6 C 1.448022 2.429415 2.848553 2.458270 1.354209 7 H 4.615470 3.457351 2.171361 2.780253 4.220389 8 H 1.087670 2.138308 3.456640 3.948832 3.397230 9 H 2.134968 1.090640 2.182162 3.476071 3.913228 10 C 3.693318 2.456654 1.370525 2.462203 3.760807 11 C 4.228741 3.770218 2.472005 1.371860 2.459902 12 H 3.437618 3.911934 3.470609 2.183234 1.089259 13 H 2.179484 3.391897 3.937744 3.458458 2.136914 14 H 4.934783 4.233258 2.797244 2.163488 3.444298 15 S 5.013571 4.359368 3.232739 2.890048 3.879761 16 O 6.347118 5.693803 4.445138 3.925200 4.913168 17 H 4.052815 2.710263 2.152185 3.451649 4.631856 18 H 4.875159 4.644790 3.463987 2.149543 2.705804 19 O 4.562508 3.613018 2.602974 2.972031 4.138586 6 7 8 9 10 6 C 0.000000 7 H 4.925557 0.000000 8 H 2.180744 5.570480 0.000000 9 H 3.432829 3.719331 2.495326 0.000000 10 C 4.214555 1.083911 4.591024 2.660341 0.000000 11 C 3.695541 2.681826 5.314675 4.641354 2.882391 12 H 2.134594 4.923386 4.306806 5.002362 4.633313 13 H 1.090162 6.008832 2.463480 4.304866 5.303373 14 H 4.604108 2.111797 6.016266 4.940201 2.706285 15 S 4.804047 2.986201 5.992865 4.963618 3.102712 16 O 6.000008 3.692289 7.357471 6.298976 4.147267 17 H 4.860685 1.811257 4.774905 2.462772 1.083778 18 H 4.052011 3.710801 5.935013 5.590355 3.962605 19 O 4.782874 2.207375 5.467842 3.949386 2.077588 11 12 13 14 15 11 C 0.000000 12 H 2.663917 0.000000 13 H 4.592786 2.491475 0.000000 14 H 1.085063 3.700473 5.556151 0.000000 15 S 2.349146 4.209195 5.699258 2.521716 0.000000 16 O 2.942465 5.010245 6.849908 2.809555 1.427858 17 H 3.949637 5.576200 5.923582 3.734336 3.796601 18 H 1.082602 2.453076 4.770749 1.792952 2.811055 19 O 2.901046 4.784518 5.784729 2.876530 1.453914 16 17 18 19 16 O 0.000000 17 H 4.849683 0.000000 18 H 3.058292 5.024641 0.000000 19 O 2.598350 2.490058 3.730580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010346 0.271487 -0.593243 2 6 0 2.130360 1.197306 -0.143635 3 6 0 0.885458 0.815514 0.513885 4 6 0 0.584617 -0.606332 0.646597 5 6 0 1.565549 -1.555281 0.124880 6 6 0 2.718508 -1.139690 -0.451185 7 1 0 -0.867016 1.592772 1.533453 8 1 0 3.947235 0.552776 -1.068786 9 1 0 2.327772 2.264798 -0.248438 10 6 0 -0.042706 1.765806 0.851224 11 6 0 -0.631645 -1.044264 1.105859 12 1 0 1.337026 -2.614411 0.236707 13 1 0 3.457508 -1.849103 -0.824099 14 1 0 -1.247381 -0.468686 1.789191 15 16 0 -1.983870 -0.168501 -0.603825 16 8 0 -3.254887 -0.651453 -0.167877 17 1 0 0.066821 2.805275 0.564723 18 1 0 -0.889619 -2.095492 1.125727 19 8 0 -1.459282 1.186554 -0.553821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110903 0.6908842 0.5919761 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.688729923315 0.513035401133 -1.121066173017 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 4.025796710086 2.262580570884 -0.271430664119 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 1.673273300825 1.541098122463 0.971102852815 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 1.104765703541 -1.145801865124 1.221891752949 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 2.958458771586 -2.939054717806 0.235989326925 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 5.137236543465 -2.153701377947 -0.852616180028 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 H7 Shell 7 S 6 bf 25 - 25 -1.638421930594 3.009901988377 2.897805469618 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 H8 Shell 8 S 6 bf 26 - 26 7.459193475923 1.044596139316 -2.019713722018 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 H9 Shell 9 S 6 bf 27 - 27 4.398852434254 4.279848111928 -0.469479144030 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 C10 Shell 10 SP 6 bf 28 - 31 -0.080701805602 3.336889014329 1.608579607676 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 C11 Shell 11 SP 6 bf 32 - 35 -1.193636805650 -1.973372514045 2.089770039125 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 H12 Shell 12 S 6 bf 36 - 36 2.526613293315 -4.940520437839 0.447311173560 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 6.533742903294 -3.494298969956 -1.557322080473 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 -2.357207773976 -0.885688149548 3.381080756305 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 -3.748970557220 -0.318420116309 -1.141063012961 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 -6.150845837021 -1.231068685955 -0.317240993178 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 H17 Shell 17 S 6 bf 52 - 52 0.126274281561 5.301201184753 1.067172537105 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 H18 Shell 18 S 6 bf 53 - 53 -1.681136812556 -3.959906371941 2.127315310413 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 O19 Shell 19 SP 6 bf 54 - 57 -2.757643538616 2.242262756273 -1.046569690204 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 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 337.3159870063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_pm63.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) = -0.372776732644E-02 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16874 -1.10168 -1.08058 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77589 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08058 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28449 -0.16343 0.35595 0.19459 2 1PX -0.00475 -0.10052 0.04689 -0.03776 -0.05232 3 1PY -0.00079 -0.01981 0.01452 -0.06049 0.13278 4 1PZ 0.00206 0.05064 -0.02436 0.01932 0.02718 5 2 C 1S 0.01234 0.31333 -0.14641 0.12571 0.39195 6 1PX -0.00714 -0.03503 -0.00818 0.14048 -0.02503 7 1PY -0.00487 -0.10196 0.05336 -0.09072 0.00507 8 1PZ 0.00258 0.01689 0.00182 -0.06994 0.01298 9 3 C 1S 0.04702 0.38662 -0.09386 -0.29628 0.27739 10 1PX -0.02074 0.01401 -0.05369 0.17128 0.05061 11 1PY -0.01161 -0.05882 0.02785 -0.02854 0.20610 12 1PZ 0.00198 -0.02347 0.01598 -0.07353 -0.03556 13 4 C 1S 0.06747 0.38688 -0.10606 -0.27093 -0.31983 14 1PX -0.02935 0.04239 -0.05035 0.15108 0.04396 15 1PY 0.00787 0.04434 0.00587 -0.07193 0.19085 16 1PZ -0.00165 -0.03438 0.01766 -0.06423 -0.00617 17 5 C 1S 0.02044 0.31352 -0.15234 0.15302 -0.36898 18 1PX -0.01010 0.00936 -0.02580 0.16205 0.04616 19 1PY 0.00878 0.11233 -0.04612 0.01498 -0.01341 20 1PZ 0.00328 -0.00480 0.01083 -0.07972 -0.02224 21 6 C 1S 0.00815 0.29041 -0.16793 0.37549 -0.14891 22 1PX -0.00532 -0.08266 0.03734 -0.01595 0.09563 23 1PY 0.00230 0.06404 -0.03371 0.06205 0.10135 24 1PZ 0.00229 0.04144 -0.01941 0.00851 -0.04714 25 7 H 1S 0.03049 0.07830 0.01715 -0.15478 0.09019 26 8 H 1S 0.00115 0.08087 -0.05038 0.13528 0.07829 27 9 H 1S 0.00348 0.09744 -0.04403 0.02713 0.18069 28 10 C 1S 0.03901 0.20248 0.00416 -0.35202 0.29775 29 1PX -0.00704 0.05691 -0.03669 -0.04906 0.08984 30 1PY -0.02375 -0.08028 0.00044 0.08845 -0.01651 31 1PZ -0.00396 -0.02788 -0.00589 0.00474 -0.03660 32 11 C 1S 0.09246 0.17707 -0.02938 -0.29949 -0.30796 33 1PX -0.01508 0.09344 -0.01915 -0.07319 -0.10422 34 1PY 0.02790 0.04497 0.00929 -0.06395 0.01429 35 1PZ -0.02721 -0.03524 0.00459 0.01835 0.03988 36 12 H 1S 0.00777 0.09560 -0.04691 0.04019 -0.16974 37 13 H 1S 0.00148 0.08376 -0.05255 0.14489 -0.06085 38 14 H 1S 0.05519 0.06380 -0.00561 -0.13605 -0.09490 39 15 S 1S 0.62414 -0.03480 0.04121 0.03669 -0.00782 40 1PX -0.15324 0.15561 0.28712 -0.00747 -0.03908 41 1PY 0.12464 0.09546 0.32015 0.08973 0.01915 42 1PZ 0.11728 -0.01002 -0.05762 -0.04701 -0.01499 43 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 44 1D+1 -0.02963 0.01632 0.02715 -0.00320 -0.00484 45 1D-1 -0.01113 0.00665 0.01363 0.00006 0.00207 46 1D+2 0.00544 -0.02480 -0.07261 -0.01774 0.00298 47 1D-2 0.07482 -0.00617 0.00816 0.01073 0.00621 48 16 O 1S 0.47653 -0.24410 -0.49696 -0.03438 0.04952 49 1PX 0.23621 -0.07415 -0.13656 -0.01028 0.00386 50 1PY 0.11714 -0.02571 -0.02518 0.01212 0.00986 51 1PZ -0.06825 0.03242 0.05100 -0.00947 -0.00913 52 17 H 1S 0.00918 0.06775 0.00089 -0.12347 0.14046 53 18 H 1S 0.03372 0.05442 -0.01882 -0.10067 -0.13834 54 19 O 1S 0.40301 0.17238 0.59204 0.15129 0.03340 55 1PX -0.10522 0.01914 -0.04835 -0.06494 0.01664 56 1PY -0.21447 -0.04580 -0.17578 -0.05214 0.01444 57 1PZ 0.01630 0.01602 -0.00726 -0.04666 0.01548 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84890 -0.77589 -0.74767 -0.71677 1 1 C 1S -0.25338 0.30965 0.09797 -0.16775 0.18872 2 1PX 0.03507 0.12678 0.06212 -0.05786 0.07496 3 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 4 1PZ -0.01925 -0.06665 -0.03096 0.02956 -0.03907 5 2 C 1S -0.29636 -0.17198 -0.28257 0.08109 -0.10916 6 1PX -0.14321 0.15733 -0.06824 -0.15533 0.19428 7 1PY 0.05005 -0.02313 -0.18797 0.05887 -0.06537 8 1PZ 0.07052 -0.08489 0.03768 0.08283 -0.10098 9 3 C 1S 0.10522 -0.20155 0.22708 0.13988 -0.15585 10 1PX -0.14439 -0.18320 -0.10340 0.08940 -0.12489 11 1PY 0.13549 0.11255 -0.28262 0.08291 -0.05999 12 1PZ 0.06296 0.08345 0.06124 -0.03759 0.06840 13 4 C 1S -0.15311 -0.16657 0.20030 -0.16258 0.13014 14 1PX 0.14891 -0.23833 0.02317 -0.05169 0.10685 15 1PY 0.04243 -0.03092 0.31803 0.09739 -0.10796 16 1PZ -0.06094 0.10572 0.00148 0.00067 -0.07642 17 5 C 1S 0.26830 -0.20908 -0.29714 -0.04870 0.12732 18 1PX 0.17807 0.11896 0.02560 0.16420 -0.19337 19 1PY -0.03353 -0.05229 0.20080 -0.04616 0.03840 20 1PZ -0.08749 -0.06517 -0.00817 -0.09063 0.09393 21 6 C 1S 0.30816 0.26575 0.10559 0.14539 -0.19175 22 1PX -0.08556 0.18381 0.14761 0.00136 -0.05210 23 1PY -0.16063 0.08739 0.17030 -0.11658 0.12761 24 1PZ 0.04259 -0.09423 -0.07214 -0.00367 0.02522 25 7 H 1S 0.16102 0.18875 -0.07481 -0.11663 0.17108 26 8 H 1S -0.12189 0.19838 0.04971 -0.12426 0.15278 27 9 H 1S -0.12270 -0.06708 -0.24895 0.04954 -0.06183 28 10 C 1S 0.37822 0.26302 -0.15397 -0.11642 0.20963 29 1PX 0.01657 -0.09876 0.03089 0.14311 -0.11430 30 1PY 0.00055 0.04046 -0.18316 -0.06417 0.09308 31 1PZ -0.00079 0.05377 0.00331 -0.01972 0.09787 32 11 C 1S -0.32734 0.32718 -0.16773 0.10094 -0.24094 33 1PX -0.03950 -0.09166 0.07834 -0.16431 0.11446 34 1PY 0.00042 0.01058 0.15466 0.00908 0.03070 35 1PZ 0.01143 0.05288 -0.03181 0.01545 -0.11698 36 12 H 1S 0.11187 -0.08050 -0.25494 -0.02149 0.06556 37 13 H 1S 0.15552 0.17756 0.05644 0.11266 -0.16630 38 14 H 1S -0.12883 0.21035 -0.07594 0.10792 -0.17718 39 15 S 1S -0.03709 0.01418 0.00793 0.41392 0.31696 40 1PX -0.04396 0.04524 -0.00498 0.07478 0.00701 41 1PY 0.01866 -0.04691 0.01636 -0.03752 -0.00532 42 1PZ -0.01790 0.06677 -0.02189 0.00018 -0.04349 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00607 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.06760 -0.04543 0.00983 -0.41214 -0.29641 49 1PX -0.00663 0.01563 -0.00521 0.19169 0.15647 50 1PY 0.00847 -0.01254 0.00731 0.05164 0.06855 51 1PZ -0.00957 0.02528 -0.01154 -0.04633 -0.07747 52 17 H 1S 0.17365 0.12868 -0.17567 -0.08341 0.13066 53 18 H 1S -0.14471 0.15787 -0.17706 0.06743 -0.15040 54 19 O 1S 0.05051 -0.04616 -0.03666 -0.41148 -0.30343 55 1PX 0.03123 0.04678 -0.00921 -0.08624 -0.05599 56 1PY 0.03598 0.02005 -0.03587 -0.24659 -0.16208 57 1PZ 0.03221 0.06666 -0.02039 -0.03962 0.01659 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56140 -0.54489 1 1 C 1S 0.04181 -0.02306 -0.19245 -0.01155 -0.01727 2 1PX 0.32488 -0.00225 -0.13984 0.00302 0.14040 3 1PY 0.04231 0.31660 -0.03660 -0.02908 0.02774 4 1PZ -0.16636 0.00448 0.07116 -0.09386 -0.02218 5 2 C 1S 0.00208 0.07563 0.17456 0.00554 0.01406 6 1PX -0.00477 0.25129 0.03364 -0.08450 -0.05739 7 1PY 0.27971 0.06206 0.22372 0.04682 0.00837 8 1PZ 0.00069 -0.12410 -0.01634 -0.08627 0.08614 9 3 C 1S 0.09592 -0.01551 -0.21245 -0.01719 0.06748 10 1PX -0.11846 -0.18831 0.11575 -0.07694 0.14038 11 1PY 0.14137 -0.20248 -0.13189 -0.00395 -0.14860 12 1PZ 0.05577 0.10839 -0.04908 -0.23937 0.02308 13 4 C 1S 0.10301 -0.02736 0.21073 0.00367 0.03515 14 1PX -0.15024 -0.07584 -0.14930 -0.06066 0.17252 15 1PY -0.07299 0.27016 -0.03600 -0.01859 0.08690 16 1PZ 0.06410 0.05654 0.06068 -0.23564 0.05451 17 5 C 1S 0.00750 0.07970 -0.17718 -0.00420 0.00147 18 1PX -0.12523 0.20476 0.06594 -0.09699 -0.06567 19 1PY -0.25009 -0.18300 0.20866 0.02374 -0.07548 20 1PZ 0.05746 -0.09875 -0.03385 -0.08256 0.11045 21 6 C 1S 0.03271 -0.03114 0.18268 0.00424 -0.02841 22 1PX 0.27511 -0.12697 0.10990 0.00949 0.16913 23 1PY -0.18987 -0.27658 -0.12773 0.00345 -0.10029 24 1PZ -0.14160 0.06515 -0.05648 -0.09730 -0.02898 25 7 H 1S -0.18782 0.15701 0.12322 -0.08733 0.08502 26 8 H 1S 0.25656 0.03838 -0.20748 0.01936 0.09038 27 9 H 1S 0.17841 0.10806 0.25043 0.03100 0.00014 28 10 C 1S -0.05907 -0.05715 0.02330 -0.05252 -0.03551 29 1PX 0.23424 -0.18034 -0.20858 -0.08211 -0.13009 30 1PY -0.11901 -0.26778 0.27718 -0.01643 0.03436 31 1PZ -0.09853 0.13160 0.07998 -0.24772 0.06107 32 11 C 1S -0.07089 -0.06153 -0.02578 -0.06329 -0.01152 33 1PX 0.25880 -0.06944 0.28164 -0.06731 -0.09030 34 1PY 0.00764 0.30592 0.17540 -0.00297 -0.04048 35 1PZ -0.12395 0.06830 -0.11836 -0.26247 0.15580 36 12 H 1S 0.17875 0.11330 -0.24419 -0.01021 0.07232 37 13 H 1S 0.25365 0.03095 0.21558 0.02948 0.12427 38 14 H 1S -0.18725 0.13683 -0.10476 -0.11332 0.08600 39 15 S 1S 0.00361 -0.03347 0.02014 0.07738 -0.01231 40 1PX -0.01562 0.05015 -0.02912 0.20613 -0.31400 41 1PY 0.03578 0.00321 0.01827 -0.30812 -0.12390 42 1PZ -0.10651 0.12519 -0.02458 0.27359 0.02482 43 1D 0 -0.01297 0.00985 -0.00220 0.01955 0.00901 44 1D+1 -0.00109 0.00386 0.00299 -0.01029 -0.02040 45 1D-1 -0.00619 0.01343 0.00594 0.00224 -0.00240 46 1D+2 -0.00130 0.00340 0.00631 0.03314 0.04815 47 1D-2 0.00734 0.00049 -0.00742 0.03788 -0.02841 48 16 O 1S 0.03599 0.03203 -0.02085 -0.06364 -0.31546 49 1PX -0.04658 -0.01051 0.00253 0.27859 0.38456 50 1PY 0.00606 -0.00709 0.03692 -0.20126 0.17820 51 1PZ -0.05934 0.09074 -0.04089 0.17372 -0.18992 52 17 H 1S -0.06892 -0.22920 0.17240 0.00516 -0.01022 53 18 H 1S -0.07757 -0.20233 -0.17717 -0.01972 0.04169 54 19 O 1S -0.01704 -0.02838 -0.01983 0.12511 0.22132 55 1PX -0.02628 0.04993 -0.03847 0.42060 -0.07960 56 1PY -0.04986 -0.03386 0.02351 0.08969 0.47027 57 1PZ -0.11508 0.14720 0.01703 0.27911 0.06467 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02296 -0.03168 0.03749 0.05231 0.02150 2 1PX 0.17131 0.28854 -0.16324 0.09456 0.01681 3 1PY -0.10719 -0.03476 -0.10601 0.05684 -0.30625 4 1PZ -0.05841 -0.13643 0.06924 -0.07941 0.14969 5 2 C 1S 0.02201 -0.06572 -0.00342 -0.07175 0.04171 6 1PX -0.15974 0.05984 0.04453 -0.07652 -0.06086 7 1PY 0.09076 0.44761 -0.00652 -0.10653 0.13170 8 1PZ 0.11883 -0.02137 -0.03992 -0.00664 0.19123 9 3 C 1S 0.02503 -0.03889 -0.03184 -0.00668 -0.05853 10 1PX 0.20667 -0.13893 -0.14173 0.08177 0.13448 11 1PY -0.06149 0.03758 0.26097 -0.05191 0.17113 12 1PZ -0.04434 0.09129 0.04447 -0.11530 0.11266 13 4 C 1S 0.02192 0.05036 -0.03269 0.02938 -0.03619 14 1PX 0.19945 0.19939 -0.21627 -0.09592 0.00938 15 1PY -0.03163 -0.01127 -0.16542 0.11231 -0.15913 16 1PZ -0.06472 -0.05141 0.09515 0.05434 0.16820 17 5 C 1S 0.02208 0.06662 0.00118 0.05270 0.06195 18 1PX -0.19061 0.11514 0.05735 0.08158 -0.08309 19 1PY -0.00732 0.43535 -0.00572 -0.11342 -0.10026 20 1PZ 0.12517 -0.02600 -0.03875 -0.04602 0.21014 21 6 C 1S -0.02329 0.02695 0.03761 -0.05883 0.00803 22 1PX 0.20288 -0.22868 -0.12258 -0.10151 0.11273 23 1PY 0.01520 0.07474 0.17675 -0.02864 0.30336 24 1PZ -0.07566 0.13374 0.05221 0.03700 0.10510 25 7 H 1S 0.11005 -0.09513 -0.11418 -0.27050 0.09130 26 8 H 1S 0.09388 0.19812 -0.12674 0.12681 -0.08609 27 9 H 1S 0.04875 0.29746 -0.00172 -0.11619 0.09894 28 10 C 1S -0.02895 -0.02076 -0.01276 -0.02964 -0.03303 29 1PX -0.12090 0.11887 0.16015 0.17484 -0.02593 30 1PY 0.07122 -0.04006 -0.19315 0.42931 -0.11921 31 1PZ 0.10508 -0.05705 -0.09990 -0.26521 0.13857 32 11 C 1S -0.04930 0.01755 0.00555 0.03640 -0.03572 33 1PX -0.14352 -0.15048 0.23129 -0.02184 0.04192 34 1PY 0.00283 0.00562 0.08250 0.42864 0.35500 35 1PZ 0.06607 0.12161 -0.08425 0.12041 0.14598 36 12 H 1S 0.05572 -0.28768 -0.01041 0.08344 0.13058 37 13 H 1S 0.10232 -0.16880 -0.14376 -0.08168 -0.11743 38 14 H 1S 0.08133 0.12169 -0.09430 0.22143 0.17229 39 15 S 1S -0.08459 -0.01278 -0.09967 -0.00937 0.04060 40 1PX 0.06165 -0.02734 -0.21442 -0.00939 0.10207 41 1PY 0.22072 -0.00732 0.14114 0.03326 -0.15828 42 1PZ 0.34480 0.01211 0.26330 0.04883 -0.03992 43 1D 0 0.02519 0.00338 0.01996 0.01323 -0.00744 44 1D+1 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0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63781 52 17 H 1S 0.00000 0.85223 53 18 H 1S 0.00000 0.00000 0.82331 54 19 O 1S 0.00000 0.00000 0.00000 1.88482 55 1PX 0.00000 0.00000 0.00000 0.00000 1.62245 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50555 57 1PZ 0.00000 1.62598 Gross orbital populations: 1 1 1 C 1S 1.10553 2 1PX 1.06684 3 1PY 0.98727 4 1PZ 1.06147 5 2 C 1S 1.10995 6 1PX 0.96136 7 1PY 1.05514 8 1PZ 0.94335 9 3 C 1S 1.08698 10 1PX 0.99506 11 1PY 0.97831 12 1PZ 1.08215 13 4 C 1S 1.08878 14 1PX 0.90551 15 1PY 0.92935 16 1PZ 0.87188 17 5 C 1S 1.11340 18 1PX 1.01337 19 1PY 1.07768 20 1PZ 1.05533 21 6 C 1S 1.10837 22 1PX 0.99899 23 1PY 1.00229 24 1PZ 0.94548 25 7 H 1S 0.85240 26 8 H 1S 0.84552 27 9 H 1S 0.85667 28 10 C 1S 1.13749 29 1PX 0.96650 30 1PY 1.06761 31 1PZ 0.91761 32 11 C 1S 1.12853 33 1PX 1.08289 34 1PY 1.17444 35 1PZ 1.15754 36 12 H 1S 0.83942 37 13 H 1S 0.85872 38 14 H 1S 0.82143 39 15 S 1S 1.88048 40 1PX 0.80206 41 1PY 0.82765 42 1PZ 0.81829 43 1D 0 0.07277 44 1D+1 0.05372 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20287 48 16 O 1S 1.87489 49 1PX 1.49503 50 1PY 1.62541 51 1PZ 1.63781 52 17 H 1S 0.85223 53 18 H 1S 0.82331 54 19 O 1S 1.88482 55 1PX 1.62245 56 1PY 1.50555 57 1PZ 1.62598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069806 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055131 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856674 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089207 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543409 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839416 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858724 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821426 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801879 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633149 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823312 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.638790 Mulliken charges: 1 1 C -0.221117 2 C -0.069806 3 C -0.142508 4 C 0.204479 5 C -0.259775 6 C -0.055131 7 H 0.147596 8 H 0.154485 9 H 0.143326 10 C -0.089207 11 C -0.543409 12 H 0.160584 13 H 0.141276 14 H 0.178574 15 S 1.198121 16 O -0.633149 17 H 0.147766 18 H 0.176688 19 O -0.638790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066633 2 C 0.073519 3 C -0.142508 4 C 0.204479 5 C -0.099191 6 C 0.086145 10 C 0.206155 11 C -0.188148 15 S 1.198121 16 O -0.633149 19 O -0.638790 APT charges: 1 1 C -0.438868 2 C 0.039121 3 C -0.430057 4 C 0.488823 5 C -0.407703 6 C 0.118457 7 H 0.129431 8 H 0.200994 9 H 0.161255 10 C 0.039239 11 C -0.885458 12 H 0.183912 13 H 0.172894 14 H 0.186816 15 S 1.399815 16 O -0.835837 17 H 0.185747 18 H 0.227717 19 O -0.536317 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237873 2 C 0.200376 3 C -0.430057 4 C 0.488823 5 C -0.223790 6 C 0.291351 10 C 0.354417 11 C -0.470925 15 S 1.399815 16 O -0.835837 19 O -0.536317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8199 Y= 0.5586 Z= -0.3801 Tot= 2.8997 N-N= 3.373159870063D+02 E-N=-6.031487096727D+02 KE=-3.430478069170D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903629 2 O -1.101681 -1.079826 3 O -1.080579 -0.893101 4 O -1.018453 -1.014060 5 O -0.992433 -1.003336 6 O -0.905689 -0.908858 7 O -0.848898 -0.859789 8 O -0.775894 -0.777238 9 O -0.747668 -0.660436 10 O -0.716773 -0.679378 11 O -0.636854 -0.621377 12 O -0.613534 -0.578999 13 O -0.593751 -0.609627 14 O -0.561405 -0.453674 15 O -0.544894 -0.420813 16 O -0.540174 -0.425671 17 O -0.531516 -0.525534 18 O -0.518628 -0.427109 19 O -0.513117 -0.530813 20 O -0.496812 -0.469531 21 O -0.481659 -0.445779 22 O -0.457802 -0.442638 23 O -0.443666 -0.332507 24 O -0.436209 -0.436607 25 O -0.427618 -0.277566 26 O -0.401411 -0.384043 27 O -0.380397 -0.366201 28 O -0.343874 -0.288693 29 O -0.312843 -0.335557 30 V -0.038816 -0.289049 31 V -0.013114 -0.177982 32 V 0.022818 -0.163515 33 V 0.030639 -0.238973 34 V 0.040732 -0.195733 35 V 0.088668 -0.205943 36 V 0.100934 -0.068788 37 V 0.138643 -0.214484 38 V 0.140111 -0.210265 39 V 0.156064 -0.225793 40 V 0.165487 -0.197098 41 V 0.179593 -0.216192 42 V 0.185512 -0.207811 43 V 0.189869 -0.214372 44 V 0.203155 -0.217410 45 V 0.205699 -0.239005 46 V 0.209844 -0.244564 47 V 0.210882 -0.255911 48 V 0.212364 -0.238416 49 V 0.219701 -0.221969 50 V 0.221230 -0.212577 51 V 0.222688 -0.224482 52 V 0.234454 -0.256049 53 V 0.279242 -0.063802 54 V 0.288642 -0.119640 55 V 0.294535 -0.095713 56 V 0.299884 -0.102749 57 V 0.331085 -0.035821 Total kinetic energy from orbitals=-3.430478069170D+01 Exact polarizability: 159.941 11.124 117.254 -17.462 0.061 47.193 Approx polarizability: 127.237 14.944 106.596 -18.816 -1.832 37.930 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 --- -351.3824 -2.5157 -1.2860 -0.9186 0.0436 0.3215 Low frequencies --- 0.4505 66.0844 95.9596 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2546990 37.4069768 41.2894442 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 -- -351.3824 66.0843 95.9596 Red. masses -- 7.2542 7.5100 5.8510 Frc consts -- 0.5277 0.0193 0.0317 IR Inten -- 33.3233 3.0332 0.9197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 8 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 13 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 14 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.05 -0.03 17 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 18 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 19 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 4 5 6 A A A Frequencies -- 107.7412 158.3169 218.2814 Red. masses -- 4.9982 13.1325 5.5488 Frc consts -- 0.0342 0.1939 0.1558 IR Inten -- 3.9394 6.9560 38.8123 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 0.09 0.05 -0.04 0.03 0.02 0.10 2 6 0.17 -0.01 0.11 0.11 0.04 0.02 -0.06 -0.03 0.03 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 -0.09 -0.09 -0.07 4 6 -0.03 0.08 -0.08 0.10 0.04 0.05 0.05 -0.10 0.06 5 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 0.03 -0.05 -0.09 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 0.02 0.01 -0.06 7 1 0.06 0.16 -0.12 0.11 0.06 0.00 -0.12 -0.06 -0.13 8 1 0.24 -0.12 0.33 0.08 0.04 -0.04 0.08 0.08 0.25 9 1 0.29 -0.02 0.22 0.12 0.04 0.06 -0.09 -0.02 0.07 10 6 0.07 0.10 -0.12 0.07 0.03 -0.05 -0.18 -0.11 -0.22 11 6 -0.03 0.14 -0.02 0.11 0.04 0.13 0.18 -0.13 0.32 12 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 0.03 -0.06 -0.21 13 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 0.01 0.05 -0.16 14 1 0.06 0.17 0.05 0.17 0.08 0.15 0.15 -0.08 0.22 15 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 0.01 0.13 0.06 16 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 0.04 0.00 -0.08 17 1 0.11 0.09 -0.17 0.04 0.01 -0.14 -0.22 -0.13 -0.33 18 1 -0.07 0.15 0.02 0.16 0.04 0.20 0.17 -0.13 0.37 19 8 -0.16 0.04 0.10 0.12 -0.22 0.12 -0.04 0.13 -0.09 7 8 9 A A A Frequencies -- 239.2017 291.7607 303.9717 Red. masses -- 3.7026 10.5502 10.8918 Frc consts -- 0.1248 0.5291 0.5929 IR Inten -- 8.2730 42.1465 109.5407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 2 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 5 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 7 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 8 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 9 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 10 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 12 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 13 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 14 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 18 1 0.00 0.00 -0.17 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 19 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 10 11 12 A A A Frequencies -- 348.0401 419.6258 436.5255 Red. masses -- 2.7374 2.6531 2.5811 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5803 4.4385 8.3362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.12 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.08 0.06 8 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 10 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 11 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 12 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 13 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 14 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.16 -0.11 15 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 16 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 18 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 19 8 0.05 -0.04 0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2586 489.3844 558.2033 Red. masses -- 2.8238 4.8023 6.7802 Frc consts -- 0.3343 0.6776 1.2447 IR Inten -- 7.6109 0.5100 1.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 9 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 10 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 0.12 -0.08 -0.09 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 13 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 14 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 15 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 18 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 19 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 707.4981 712.6752 747.4774 Red. masses -- 1.4171 1.7335 1.1258 Frc consts -- 0.4179 0.5188 0.3706 IR Inten -- 21.3771 0.6767 7.5487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 2 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 3 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 4 6 0.05 -0.01 0.09 0.07 -0.01 0.16 0.03 0.00 0.05 5 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.41 0.08 0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 8 1 0.03 0.01 0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 9 1 0.17 0.00 0.37 0.04 0.00 0.09 0.05 0.00 0.10 10 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 13 1 0.08 0.01 0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 14 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 0.15 0.05 0.24 18 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 813.7882 822.3652 855.4727 Red. masses -- 1.2855 5.2298 2.8855 Frc consts -- 0.5016 2.0838 1.2442 IR Inten -- 51.7097 5.3874 28.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 13 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 14 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.02 22 23 24 A A A Frequencies -- 893.3845 897.8438 945.4727 Red. masses -- 4.4455 1.6020 1.5383 Frc consts -- 2.0905 0.7609 0.8102 IR Inten -- 84.2168 16.4679 6.3017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 -0.06 -0.09 0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 0.02 0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 -0.06 0.12 -0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 -0.04 0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 -0.05 -0.10 -0.16 -0.08 0.04 -0.08 0.17 -0.37 0.02 8 1 -0.21 0.10 -0.26 0.16 -0.01 0.32 -0.01 0.03 0.11 9 1 -0.25 -0.07 -0.09 0.22 0.00 0.42 -0.10 -0.04 -0.12 10 6 0.06 -0.11 -0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 11 6 0.10 0.07 -0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 1 0.03 0.13 0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.02 13 1 -0.08 -0.06 0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 14 1 -0.14 0.12 -0.31 0.15 0.07 0.06 0.46 0.40 -0.05 15 16 -0.01 0.09 0.05 0.00 0.02 0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 17 1 -0.05 -0.17 -0.30 0.03 -0.06 -0.10 -0.23 0.12 0.20 18 1 0.03 0.09 -0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 19 8 -0.10 -0.29 0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 25 26 27 A A A Frequencies -- 955.6373 962.5811 985.6906 Red. masses -- 1.5444 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9626 IR Inten -- 3.0072 1.4719 3.7735 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 7 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 8 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 9 1 0.21 0.06 0.17 0.23 -0.03 0.55 -0.13 0.01 -0.27 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 13 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 14 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 18 1 -0.30 0.03 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 19 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1040.5494 1057.9960 1106.3564 Red. masses -- 1.3832 1.2668 1.7930 Frc consts -- 0.8824 0.8355 1.2931 IR Inten -- 122.5383 19.8445 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.10 0.13 -0.05 2 6 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.04 -0.02 -0.03 0.01 4 6 0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 0.04 0.01 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.07 0.02 0.10 0.43 0.16 0.56 0.02 -0.05 -0.01 8 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 0.04 0.34 -0.02 9 1 0.04 0.01 0.01 0.03 0.01 0.02 -0.49 0.18 0.27 10 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 0.01 0.01 -0.01 11 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 0.07 -0.02 0.07 -0.01 0.00 0.01 -0.53 0.07 0.28 13 1 0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 -0.29 0.03 14 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 0.06 0.02 0.02 15 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 0.04 0.02 -0.01 -0.01 0.00 0.00 17 1 0.06 0.04 0.11 0.38 0.10 0.47 -0.05 0.02 0.02 18 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 -0.05 0.00 0.05 19 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9230 1178.5800 1194.4490 Red. masses -- 1.3699 11.5665 1.0587 Frc consts -- 1.0991 9.4661 0.8900 IR Inten -- 11.9665 266.7402 1.8146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 8 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 -0.29 0.02 0.15 -0.11 0.02 0.06 0.24 -0.08 -0.12 13 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 14 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 18 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 19 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4417 1301.9267 1322.5920 Red. masses -- 1.3234 1.1477 1.2031 Frc consts -- 1.2605 1.1462 1.2399 IR Inten -- 1.0032 27.1064 23.0107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 2 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 5 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 7 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 8 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 10 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 12 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 13 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 14 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 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 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 18 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6559 1382.1756 1448.0795 Red. masses -- 1.9041 1.9544 6.5215 Frc consts -- 2.0739 2.1998 8.0571 IR Inten -- 7.2073 14.5243 16.7672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 8 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 9 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 10 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 11 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 12 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 13 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 14 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 15 16 0.00 0.00 0.00 0.00 -0.01 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 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 18 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7863 1651.0780 1658.9766 Red. masses -- 8.3365 9.6264 9.8551 Frc consts -- 12.1500 15.4614 15.9806 IR Inten -- 140.2483 98.6927 17.8538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.07 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.20 0.05 -0.08 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 7 1 0.22 0.06 0.05 0.19 0.06 -0.08 -0.06 -0.02 0.03 8 1 -0.07 0.08 0.03 0.05 0.09 -0.03 -0.17 0.10 0.09 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 10 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 12 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 13 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 14 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.09 0.07 0.04 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 19 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.4489 2707.7891 2709.9340 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0406 4.7357 4.7332 IR Inten -- 48.5838 34.7501 63.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 8 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 11 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 12 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 13 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 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 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 18 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.9034 2746.8428 2756.4954 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5666 50.1908 71.7600 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 1 0.12 0.67 -0.06 0.11 0.63 -0.06 0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.35 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 13 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 14 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 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 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 18 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2192 2765.5683 2775.9926 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.1356 209.6519 111.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 7 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 8 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 10 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 12 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 13 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 14 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 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 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 18 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.394412612.219553048.67229 X 0.99981 -0.00228 -0.01923 Y 0.00237 0.99999 0.00492 Z 0.01922 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01109 0.69088 0.59198 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.08 138.06 155.02 227.78 314.06 (Kelvin) 344.16 419.78 437.35 500.75 603.75 628.06 644.94 704.11 803.13 1017.93 1025.38 1075.45 1170.86 1183.20 1230.83 1285.38 1291.80 1360.32 1374.95 1384.94 1418.19 1497.12 1522.22 1591.80 1678.94 1695.71 1718.54 1829.32 1873.18 1902.91 1956.24 1988.64 2083.46 2262.89 2375.53 2386.89 2495.48 3895.90 3898.99 3947.86 3952.09 3965.98 3972.77 3979.03 3994.03 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.870 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.535 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.781 1.809 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857933D-44 -44.066547 -101.466974 Total V=0 0.400578D+17 16.602687 38.229099 Vib (Bot) 0.104723D-57 -57.979959 -133.503790 Vib (Bot) 1 0.312252D+01 0.494505 1.138639 Vib (Bot) 2 0.214033D+01 0.330480 0.760959 Vib (Bot) 3 0.190186D+01 0.279179 0.642834 Vib (Bot) 4 0.127763D+01 0.106403 0.245003 Vib (Bot) 5 0.906837D+00 -0.042471 -0.097792 Vib (Bot) 6 0.820028D+00 -0.086171 -0.198417 Vib (Bot) 7 0.654815D+00 -0.183881 -0.423402 Vib (Bot) 8 0.624234D+00 -0.204652 -0.471230 Vib (Bot) 9 0.530783D+00 -0.275083 -0.633402 Vib (Bot) 10 0.418562D+00 -0.378240 -0.870929 Vib (Bot) 11 0.397109D+00 -0.401090 -0.923544 Vib (Bot) 12 0.383103D+00 -0.416684 -0.959450 Vib (Bot) 13 0.338987D+00 -0.469817 -1.081793 Vib (Bot) 14 0.278920D+00 -0.554520 -1.276829 Vib (V=0) 0.488961D+03 2.689274 6.192283 Vib (V=0) 1 0.366229D+01 0.563753 1.298090 Vib (V=0) 2 0.269795D+01 0.431035 0.992494 Vib (V=0) 3 0.246649D+01 0.392080 0.902796 Vib (V=0) 4 0.187198D+01 0.272301 0.626996 Vib (V=0) 5 0.153555D+01 0.186263 0.428886 Vib (V=0) 6 0.146044D+01 0.164484 0.378738 Vib (V=0) 7 0.132388D+01 0.121850 0.280569 Vib (V=0) 8 0.129979D+01 0.113874 0.262205 Vib (V=0) 9 0.122920D+01 0.089622 0.206362 Vib (V=0) 10 0.115207D+01 0.061479 0.141560 Vib (V=0) 11 0.113851D+01 0.056337 0.129721 Vib (V=0) 12 0.112990D+01 0.053038 0.122125 Vib (V=0) 13 0.110408D+01 0.043000 0.099012 Vib (V=0) 14 0.107254D+01 0.030412 0.070025 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956970D+06 5.980898 13.771527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029704 -0.000031553 0.000018018 2 6 0.000029444 0.000028548 -0.000022296 3 6 0.000004136 0.000008884 0.000002693 4 6 0.000012244 -0.000027125 0.000013378 5 6 0.000046407 -0.000020268 -0.000025536 6 6 -0.000041916 0.000020672 0.000010715 7 1 0.000004180 0.000007140 -0.000000377 8 1 -0.000000827 -0.000001302 0.000001999 9 1 0.000001203 0.000002055 -0.000001429 10 6 -0.000005493 -0.000001820 0.000001301 11 6 -0.000030474 0.000001690 -0.000001518 12 1 0.000002933 -0.000000206 0.000005064 13 1 -0.000002071 0.000000728 0.000000096 14 1 -0.000002273 0.000002543 -0.000001413 15 16 -0.000004326 -0.000002760 0.000000874 16 8 0.000000206 0.000003079 -0.000001484 17 1 0.000005230 0.000000378 -0.000003103 18 1 0.000002697 0.000004518 -0.000000013 19 8 0.000008402 0.000004800 0.000003033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046407 RMS 0.000014735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047620 RMS 0.000009220 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 --- -0.04909 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04256 Eigenvalues --- 0.04716 0.06361 0.07157 0.08027 0.08476 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11378 0.14278 0.14804 0.14990 0.16466 Eigenvalues --- 0.20324 0.24757 0.26095 0.26240 0.26410 Eigenvalues --- 0.26900 0.27405 0.27553 0.27990 0.28044 Eigenvalues --- 0.31126 0.40348 0.41655 0.43523 0.45662 Eigenvalues --- 0.49731 0.64059 0.64522 0.67270 0.71115 Eigenvalues --- 0.96905 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D20 R19 1 0.74606 0.32292 0.27510 -0.21030 -0.16772 D17 A28 R9 R6 R7 1 -0.16636 0.15390 -0.12884 0.11362 -0.11278 Angle between quadratic step and forces= 72.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024009 RMS(Int)= 0.00000002 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 2.55893 0.00005 0.00000 0.00008 0.00008 2.55901 R2 2.73637 0.00000 0.00000 -0.00003 -0.00003 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75659 0.00000 0.00000 -0.00002 -0.00002 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75781 0.00002 0.00000 0.00004 0.00004 2.75785 R7 2.58992 0.00001 0.00000 0.00001 0.00001 2.58993 R8 2.76115 -0.00001 0.00000 -0.00005 -0.00005 2.76110 R9 2.59244 -0.00003 0.00000 -0.00004 -0.00004 2.59240 R10 2.55908 0.00005 0.00000 0.00009 0.00009 2.55917 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R14 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92607 0.00000 0.00000 -0.00005 -0.00005 3.92602 R16 2.05047 0.00000 0.00000 0.00002 0.00002 2.05049 R17 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 R18 2.69826 0.00000 0.00000 0.00002 0.00002 2.69828 R19 2.74750 0.00000 0.00000 0.00003 0.00003 2.74753 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04200 0.00000 0.00000 0.00001 0.00001 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10300 -0.00001 0.00000 -0.00001 -0.00001 2.10299 A9 2.11012 0.00001 0.00000 0.00004 0.00004 2.11016 A10 2.05093 0.00001 0.00000 0.00005 0.00005 2.05097 A11 2.12260 -0.00001 0.00000 -0.00008 -0.00008 2.12252 A12 2.10298 0.00000 0.00000 0.00005 0.00005 2.10303 A13 2.12252 -0.00001 0.00000 -0.00004 -0.00004 2.12249 A14 2.04204 0.00000 0.00000 0.00004 0.00004 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A17 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A19 2.16430 0.00001 0.00000 0.00008 0.00008 2.16438 A20 2.13119 0.00000 0.00000 0.00002 0.00002 2.13122 A21 1.67296 0.00001 0.00000 0.00009 0.00009 1.67305 A22 1.97834 -0.00001 0.00000 -0.00011 -0.00011 1.97823 A23 1.43298 0.00000 0.00000 -0.00009 -0.00009 1.43289 A24 1.72899 -0.00001 0.00000 0.00003 0.00003 1.72903 A25 2.14670 -0.00001 0.00000 -0.00006 -0.00006 2.14664 A26 2.12631 0.00001 0.00000 0.00007 0.00007 2.12638 A27 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A28 2.24710 -0.00001 0.00000 -0.00013 -0.00013 2.24697 A29 2.12837 -0.00001 0.00000 -0.00013 -0.00013 2.12823 D1 0.02042 0.00000 0.00000 0.00001 0.00001 0.02043 D2 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D3 -3.12317 0.00000 0.00000 -0.00002 -0.00002 -3.12319 D4 0.00679 0.00000 0.00000 -0.00002 -0.00002 0.00677 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13755 0.00000 0.00000 -0.00004 -0.00004 -3.13759 D7 -3.13482 0.00000 0.00000 0.00002 0.00002 -3.13481 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 -0.02964 0.00000 0.00000 0.00011 0.00011 -0.02953 D10 -3.03851 0.00000 0.00000 -0.00001 -0.00001 -3.03852 D11 3.12311 0.00000 0.00000 0.00011 0.00011 3.12322 D12 0.11424 0.00000 0.00000 -0.00001 -0.00001 0.11423 D13 0.01429 0.00000 0.00000 -0.00022 -0.00022 0.01407 D14 -3.00388 -0.00001 0.00000 -0.00039 -0.00039 -3.00427 D15 3.02259 0.00000 0.00000 -0.00010 -0.00010 3.02249 D16 0.00443 0.00000 0.00000 -0.00027 -0.00027 0.00415 D17 -2.88377 0.00000 0.00000 0.00018 0.00018 -2.88359 D18 0.10139 0.00000 0.00000 0.00012 0.00012 0.10151 D19 1.92620 0.00000 0.00000 0.00023 0.00023 1.92643 D20 0.39422 0.00000 0.00000 0.00006 0.00006 0.39428 D21 -2.90381 0.00000 0.00000 0.00000 0.00000 -2.90380 D22 -1.07900 0.00000 0.00000 0.00011 0.00011 -1.07889 D23 0.00982 0.00000 0.00000 0.00022 0.00022 0.01004 D24 3.13181 0.00000 0.00000 0.00029 0.00029 3.13211 D25 3.02945 0.00000 0.00000 0.00038 0.00038 3.02983 D26 -0.13175 0.00001 0.00000 0.00045 0.00045 -0.13130 D27 -0.49628 0.00000 0.00000 0.00006 0.00006 -0.49622 D28 3.04825 0.00000 0.00000 0.00004 0.00004 3.04830 D29 2.77237 0.00000 0.00000 -0.00012 -0.00012 2.77225 D30 0.03372 0.00000 0.00000 -0.00013 -0.00013 0.03359 D31 -0.02002 0.00000 0.00000 -0.00011 -0.00011 -0.02013 D32 3.12241 0.00000 0.00000 -0.00008 -0.00008 3.12234 D33 -3.14115 0.00000 0.00000 -0.00018 -0.00018 -3.14134 D34 0.00128 0.00000 0.00000 -0.00015 -0.00015 0.00113 D35 0.98838 0.00000 0.00000 0.00008 0.00008 0.98845 D36 -1.16881 0.00000 0.00000 0.00001 0.00001 -1.16881 D37 -3.13274 0.00000 0.00000 0.00013 0.00013 -3.13261 D38 1.82057 0.00000 0.00000 -0.00015 -0.00015 1.82042 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.397729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0838 -DE/DX = 0.0 ! ! R15 R(10,19) 2.0776 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1826 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8783 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6893 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9982 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1588 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4929 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9011 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5094 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.616 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6116 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0001 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.824 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6457 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5303 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.005 -DE/DX = 0.0 ! ! A20 A(3,10,17) 122.1083 -DE/DX = 0.0 ! ! A21 A(3,10,19) 95.8533 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.3505 -DE/DX = 0.0 ! ! A23 A(7,10,19) 82.1038 -DE/DX = 0.0 ! ! A24 A(17,10,19) 99.0641 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.997 -DE/DX = 0.0 ! ! A26 A(4,11,18) 121.8287 -DE/DX = 0.0 ! ! A27 A(14,11,18) 111.6111 -DE/DX = 0.0 ! ! A28 A(16,15,19) 128.7494 -DE/DX = 0.0 ! ! A29 A(10,19,15) 121.9464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1699 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4969 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9442 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.389 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7682 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6122 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6983 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0939 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.941 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5455 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8186 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1095 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1817 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2536 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -165.2278 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 5.8093 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 110.3632 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 22.587 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -166.3759 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -61.822 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5628 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4396 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5745 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5487 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4347 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 174.6521 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8453 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 1.9321 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.147 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9011 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9748 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0733 -DE/DX = 0.0 ! ! D35 D(3,10,19,15) 56.6298 -DE/DX = 0.0 ! ! D36 D(7,10,19,15) -66.968 -DE/DX = 0.0 ! ! D37 D(17,10,19,15) -179.4928 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:34:17 2018.