Entering Link 1 = C:\G09W\l1.exe PID= 4136. 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 15-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51963 -2.04408 0.53917 C 1.02841 -1.34855 -0.5335 C 1.43067 0.07354 -0.3893 C 0.74354 0.82971 0.69111 C -0.21807 0.05462 1.50304 C -0.12945 -1.31288 1.57856 H 2.86055 0.04741 -1.97531 H 0.46931 -3.12806 0.53826 H 1.34877 -1.862 -1.44147 C 2.36999 0.6008 -1.18754 C 0.98232 2.12464 0.94989 H -0.79822 0.61996 2.23339 H -0.64954 -1.8673 2.36017 H 1.6858 2.72635 0.39365 S -1.62846 0.0388 -0.44402 O -2.04038 1.39276 -0.57475 O -0.76206 -0.80809 -1.2421 H 2.71331 1.62303 -1.11135 H 0.48276 2.67565 1.73318 Add virtual bond connecting atoms O17 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.376 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.427 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4849 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3407 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4781 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3419 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3724 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4213 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4508 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4901 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4288 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.4313 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5687 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.292 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.6907 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8662 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 91.0383 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.4619 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.619 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5712 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.803 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6628 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2704 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.0542 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7119 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2365 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.9285 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.9904 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.5912 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.0184 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4192 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.5332 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0475 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6564 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.3532 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.9885 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 132.7327 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 119.833 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.8827 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.409 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -68.1073 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -163.4118 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.2965 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 102.5982 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.9268 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 171.8888 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -171.8224 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.9933 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -25.6055 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 153.4825 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 167.1173 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.7946 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 70.4618 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -110.4501 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 62.7938 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) -57.9934 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -175.1083 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 1.7588 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.5212 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -177.2963 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 1.4237 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.423 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -178.7105 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5666 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.2999 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 22.1554 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.2575 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -156.5953 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 6.9917 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 0.4217 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,19) 179.8899 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 179.0749 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,19) -1.4568 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -23.5495 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 163.8124 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 173.6356 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 0.9975 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) 109.4251 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519625 -2.044083 0.539171 2 6 0 1.028408 -1.348553 -0.533500 3 6 0 1.430667 0.073538 -0.389301 4 6 0 0.743544 0.829712 0.691106 5 6 0 -0.218069 0.054618 1.503043 6 6 0 -0.129450 -1.312877 1.578564 7 1 0 2.860554 0.047411 -1.975308 8 1 0 0.469305 -3.128060 0.538260 9 1 0 1.348774 -1.861998 -1.441466 10 6 0 2.369985 0.600797 -1.187542 11 6 0 0.982322 2.124641 0.949890 12 1 0 -0.798222 0.619964 2.233393 13 1 0 -0.649536 -1.867300 2.360165 14 1 0 1.685799 2.726347 0.393654 15 16 0 -1.628464 0.038801 -0.444019 16 8 0 -2.040376 1.392758 -0.574753 17 8 0 -0.762063 -0.808085 -1.242098 18 1 0 2.713313 1.623029 -1.111348 19 1 0 0.482763 2.675646 1.733183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375952 0.000000 3 C 2.485232 1.484907 0.000000 4 C 2.886507 2.515084 1.487016 0.000000 5 C 2.424415 2.769495 2.509911 1.478077 0.000000 6 C 1.426989 2.408884 2.868554 2.477981 1.372443 7 H 4.022052 2.717404 2.135574 3.493349 4.645094 8 H 1.085145 2.151258 3.469123 3.970205 3.395987 9 H 2.154893 1.091175 2.204554 3.487043 3.846888 10 C 3.660705 2.455110 1.340712 2.495402 3.773007 11 C 4.214385 3.776989 2.490275 1.341948 2.455995 12 H 3.421148 3.855818 3.484975 2.190819 1.090690 13 H 2.171223 3.384951 3.956471 3.464145 2.148160 14 H 4.913058 4.230436 2.777680 2.138585 3.463177 15 S 3.149501 2.998621 3.059818 2.745992 2.404270 16 O 4.427901 4.115085 3.717913 3.109603 3.070612 17 O 2.518598 2.000001 2.512486 2.947288 2.928478 18 H 4.580850 3.464551 2.137160 2.785351 4.229415 19 H 4.868559 4.650780 3.489187 2.135744 2.722851 6 7 8 9 10 6 C 0.000000 7 H 4.839475 0.000000 8 H 2.176150 4.703160 0.000000 9 H 3.406943 2.493253 2.509122 0.000000 10 C 4.190545 1.080495 4.527179 2.678191 0.000000 11 C 3.667124 4.049620 5.293722 4.663278 2.969230 12 H 2.147541 5.606035 4.304391 4.926897 4.662692 13 H 1.090309 5.897726 2.482067 4.294842 5.272119 14 H 4.584154 3.764137 5.981208 4.953197 2.736102 15 S 2.857432 4.743016 3.923585 3.670406 4.105638 16 O 3.950807 5.271682 5.289149 4.778176 4.522610 17 O 2.934476 3.793788 3.173047 2.367723 3.434771 18 H 4.892491 1.802964 5.507234 3.757174 1.081036 19 H 4.038196 5.129758 5.925456 5.605228 4.049351 11 12 13 14 15 11 C 0.000000 12 H 2.661159 0.000000 13 H 4.537337 2.494927 0.000000 14 H 1.079967 3.740568 5.515664 0.000000 15 S 3.620762 2.862794 3.529160 4.348441 0.000000 16 O 3.463653 3.166361 4.601756 4.074390 1.421254 17 O 4.055684 3.757615 3.756447 4.599992 1.450792 18 H 2.738000 4.952203 5.961757 2.130288 4.669704 19 H 1.080145 2.473249 4.723724 1.801167 4.018761 16 17 18 19 16 O 0.000000 17 O 2.631187 0.000000 18 H 4.789417 4.243306 0.000000 19 H 3.652205 4.747449 3.764932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519625 -2.044083 0.539171 2 6 0 1.028408 -1.348553 -0.533500 3 6 0 1.430667 0.073538 -0.389301 4 6 0 0.743544 0.829712 0.691106 5 6 0 -0.218069 0.054618 1.503043 6 6 0 -0.129450 -1.312877 1.578564 7 1 0 2.860554 0.047411 -1.975308 8 1 0 0.469305 -3.128060 0.538260 9 1 0 1.348774 -1.861998 -1.441466 10 6 0 2.369985 0.600797 -1.187542 11 6 0 0.982322 2.124641 0.949890 12 1 0 -0.798222 0.619964 2.233393 13 1 0 -0.649536 -1.867300 2.360165 14 1 0 1.685799 2.726347 0.393654 15 16 0 -1.628464 0.038801 -0.444019 16 8 0 -2.040376 1.392758 -0.574753 17 8 0 -0.762063 -0.808085 -1.242098 18 1 0 2.713313 1.623029 -1.111348 19 1 0 0.482763 2.675646 1.733183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930548 1.0831990 0.9262058 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.981949138435 -3.862756915725 1.018885378475 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.943409558754 -2.548395617505 -1.008169042214 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 2.703568676803 0.138966972588 -0.735672423578 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 1.405094266790 1.567928631986 1.306000918475 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 -0.412090825614 0.103213091625 2.840339485632 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 -0.244624967698 -2.480977932354 2.983053492913 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 5.405663511936 0.089594325595 -3.732791298417 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 0.886858292030 -5.911176588084 1.017163837968 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 2.548813642798 -3.518666000793 -2.723976120185 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 4.478622364537 1.135342233255 -2.244129301618 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 1.856319087157 4.014989841538 1.795031806048 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 -1.508421200806 1.171562109570 4.220500966785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.227444984965 -3.528685646941 4.460065328103 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 3.185697862131 5.152049506067 0.743898100796 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 -3.077351112287 0.073323068804 -0.839074458117 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 -3.855752198727 2.631930928919 -1.086125914374 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -1.440090366179 -1.527059399014 -2.347225200524 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.127418095518 3.067080812195 -2.100143508649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.912289302202 5.056238309844 3.275241057854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6534073638 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) = 0.821055903731E-02 A.U. after 22 cycles NFock= 21 Conv=0.30D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.79D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.10D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.10D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.34D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.38D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.93D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17248 -1.10827 -1.07909 -1.01397 -0.99035 Alpha occ. eigenvalues -- -0.90036 -0.84477 -0.77027 -0.74380 -0.71714 Alpha occ. eigenvalues -- -0.63212 -0.60621 -0.59835 -0.58311 -0.54463 Alpha occ. eigenvalues -- -0.53888 -0.52587 -0.52170 -0.50941 -0.48974 Alpha occ. eigenvalues -- -0.47357 -0.45274 -0.44183 -0.43362 -0.42679 Alpha occ. eigenvalues -- -0.40163 -0.37252 -0.34759 -0.31078 Alpha virt. eigenvalues -- -0.03025 -0.01369 0.02231 0.02996 0.04394 Alpha virt. eigenvalues -- 0.08698 0.10541 0.13671 0.13897 0.15287 Alpha virt. eigenvalues -- 0.16627 0.17859 0.19106 0.19721 0.20821 Alpha virt. eigenvalues -- 0.21261 0.21367 0.21607 0.22012 0.22413 Alpha virt. eigenvalues -- 0.22735 0.22818 0.23829 0.28579 0.29526 Alpha virt. eigenvalues -- 0.30004 0.30799 0.33652 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17248 -1.10827 -1.07909 -1.01397 -0.99035 1 1 C 1S 0.06300 -0.25792 -0.19312 0.33761 0.19032 2 1PX -0.00933 0.01020 -0.00828 -0.04763 0.06426 3 1PY 0.03590 -0.10329 -0.07416 0.05999 0.02009 4 1PZ -0.00333 0.01687 -0.00082 0.04883 -0.11718 5 2 C 1S 0.06736 -0.27469 -0.20790 0.08581 0.38365 6 1PX -0.02287 0.03899 -0.01710 -0.08006 0.03466 7 1PY 0.02499 -0.04485 -0.03593 -0.12260 0.02130 8 1PZ 0.02212 -0.07208 -0.06474 0.10262 0.00247 9 3 C 1S 0.07920 -0.26733 -0.27223 -0.33513 0.27553 10 1PX -0.03330 0.04421 0.01124 -0.08700 0.09006 11 1PY -0.00456 0.03413 0.00016 -0.14365 -0.12547 12 1PZ 0.01570 -0.03323 -0.03524 0.04893 -0.14669 13 4 C 1S 0.10362 -0.24285 -0.28444 -0.27898 -0.33858 14 1PX -0.02839 0.00274 -0.00556 -0.10078 0.08087 15 1PY -0.02652 0.06612 0.03034 -0.12923 -0.11781 16 1PZ -0.01117 0.01590 0.00635 0.07497 -0.14031 17 5 C 1S 0.11310 -0.23765 -0.23370 0.16425 -0.34606 18 1PX -0.00010 -0.05589 -0.05684 -0.03429 -0.03748 19 1PY -0.00861 0.06172 0.02253 -0.17859 -0.05539 20 1PZ -0.04734 0.05189 0.03653 0.03101 0.00355 21 6 C 1S 0.08073 -0.25896 -0.21004 0.39127 -0.12347 22 1PX 0.00128 -0.03311 -0.03357 0.01868 0.03763 23 1PY 0.02950 -0.04773 -0.04816 -0.00101 -0.12328 24 1PZ -0.03090 0.07756 0.04592 -0.06125 -0.05223 25 7 H 1S 0.00620 -0.03838 -0.04883 -0.12544 0.13142 26 8 H 1S 0.01467 -0.07395 -0.05570 0.12676 0.07647 27 9 H 1S 0.01594 -0.08566 -0.06536 0.01160 0.17542 28 10 C 1S 0.02226 -0.11388 -0.14726 -0.36000 0.28207 29 1PX -0.01519 0.04963 0.05200 0.08255 -0.05621 30 1PY -0.00531 0.02917 0.02632 0.01695 -0.08487 31 1PZ 0.01031 -0.04160 -0.05062 -0.07966 0.02632 32 11 C 1S 0.03596 -0.09602 -0.15302 -0.30227 -0.34605 33 1PX -0.01020 0.00760 0.01137 -0.00849 0.05008 34 1PY -0.02465 0.06108 0.07837 0.08985 0.10721 35 1PZ -0.00654 0.01351 0.01726 0.04892 -0.01319 36 12 H 1S 0.03779 -0.06554 -0.08011 0.04682 -0.16339 37 13 H 1S 0.02124 -0.07600 -0.06362 0.15290 -0.05306 38 14 H 1S 0.01052 -0.03354 -0.05562 -0.13746 -0.10911 39 15 S 1S 0.62031 0.06559 0.10059 0.00393 -0.01073 40 1PX 0.08659 -0.18737 0.14710 -0.01903 -0.02804 41 1PY 0.13040 0.29278 -0.26477 0.01745 0.02548 42 1PZ -0.14003 0.01956 -0.15566 0.04427 -0.03573 43 1D 0 -0.03933 -0.02392 0.01349 -0.00218 -0.00833 44 1D+1 -0.02704 0.01709 -0.03809 0.00766 -0.00167 45 1D-1 0.02320 -0.02334 0.03976 -0.00714 -0.00488 46 1D+2 -0.04896 -0.04245 0.02070 -0.00386 -0.00590 47 1D-2 -0.07246 -0.00697 -0.02054 0.00004 -0.00575 48 16 O 1S 0.46543 0.46305 -0.31538 0.04355 0.07960 49 1PX 0.09682 0.03311 -0.01716 -0.00093 -0.00277 50 1PY -0.24683 -0.15404 0.07168 -0.01098 -0.01704 51 1PZ 0.00549 0.01686 -0.03322 0.00818 -0.00944 52 17 O 1S 0.39861 -0.34566 0.53234 -0.07449 0.01994 53 1PX -0.11874 0.00981 -0.13676 0.02057 0.05012 54 1PY 0.15847 -0.03082 0.10023 -0.02996 -0.01629 55 1PZ 0.12230 -0.09247 0.08054 0.01067 0.00279 56 18 H 1S 0.00762 -0.03784 -0.05469 -0.15486 0.07915 57 19 H 1S 0.01259 -0.02989 -0.05187 -0.09916 -0.15097 6 7 8 9 10 O O O O O Eigenvalues -- -0.90036 -0.84477 -0.77027 -0.74380 -0.71714 1 1 C 1S -0.26602 0.31020 -0.09947 0.10922 -0.23673 2 1PX -0.09493 -0.10029 0.08535 0.04582 -0.02545 3 1PY 0.01967 -0.08930 -0.00441 -0.05008 0.13079 4 1PZ 0.18993 0.16304 -0.19061 -0.07234 0.06744 5 2 C 1S -0.32211 -0.18851 0.26083 0.01448 0.13891 6 1PX 0.05798 -0.04675 0.04210 0.02178 0.11584 7 1PY 0.13815 -0.14358 -0.12524 -0.11000 0.21435 8 1PZ -0.06910 0.06052 -0.15941 0.07101 -0.11047 9 3 C 1S 0.12543 -0.15399 -0.23049 -0.09318 0.18756 10 1PX 0.14400 0.16307 0.11794 0.04236 -0.03471 11 1PY 0.10939 0.15460 -0.17728 0.01414 -0.18170 12 1PZ -0.11593 -0.09459 -0.21916 -0.02478 -0.05708 13 4 C 1S -0.14263 -0.13894 -0.22143 -0.01371 -0.20150 14 1PX -0.03158 0.11067 -0.15490 -0.08415 0.12415 15 1PY -0.16751 0.25109 0.13514 0.00504 0.07994 16 1PZ -0.02158 -0.00216 0.23019 0.04293 -0.11255 17 5 C 1S 0.27058 -0.24178 0.27584 0.03968 -0.13566 18 1PX -0.05831 -0.04520 -0.12472 -0.04779 -0.10572 19 1PY -0.16420 -0.11784 0.05662 0.10100 -0.23497 20 1PZ 0.06871 0.06532 0.16225 -0.06468 0.08337 21 6 C 1S 0.28903 0.27604 -0.06491 -0.13928 0.20717 22 1PX -0.08257 0.01679 -0.08379 0.01261 -0.10914 23 1PY 0.14148 -0.24087 0.19042 0.00515 0.01014 24 1PZ 0.10051 -0.01951 0.09379 -0.07858 0.13300 25 7 H 1S 0.16383 0.12609 0.18446 0.08021 -0.14948 26 8 H 1S -0.12855 0.19352 -0.04488 0.07778 -0.18760 27 9 H 1S -0.13860 -0.07977 0.24247 0.00292 0.07680 28 10 C 1S 0.37118 0.26656 0.17336 0.10510 -0.22897 29 1PX -0.01891 0.05705 0.11076 0.06221 -0.14463 30 1PY -0.01367 0.07564 -0.04014 0.02729 -0.13636 31 1PZ 0.01401 -0.02443 -0.14357 -0.05059 0.09195 32 11 C 1S -0.32187 0.31967 0.18258 -0.02728 0.24370 33 1PX 0.01568 0.05037 -0.04999 -0.02989 0.07499 34 1PY 0.03463 0.07867 0.13397 -0.00047 0.20949 35 1PZ -0.00068 -0.01870 0.11068 0.01533 -0.00184 36 12 H 1S 0.11578 -0.10286 0.24713 0.04009 -0.06784 37 13 H 1S 0.15103 0.18307 -0.02348 -0.10320 0.18304 38 14 H 1S -0.12583 0.20290 0.08417 -0.02506 0.20564 39 15 S 1S 0.03660 -0.00694 -0.05612 0.48756 0.17016 40 1PX 0.00642 -0.04232 -0.00353 -0.00111 -0.01928 41 1PY -0.01818 -0.02082 0.01003 -0.05144 -0.01447 42 1PZ 0.02542 -0.05591 0.03588 0.06486 -0.00210 43 1D 0 0.00698 -0.00065 0.00009 0.00734 0.00064 44 1D+1 0.00055 -0.00677 0.00341 0.00363 -0.00185 45 1D-1 0.00226 0.00519 -0.00197 0.00315 -0.00528 46 1D+2 0.00243 -0.00889 -0.00229 0.00833 0.00403 47 1D-2 0.00155 -0.00746 -0.00034 0.00963 0.00007 48 16 O 1S -0.04399 0.03193 0.06171 -0.47653 -0.15801 49 1PX -0.00061 -0.01518 -0.00809 0.07457 0.01863 50 1PY -0.00324 -0.00436 0.02619 -0.23363 -0.09882 51 1PZ 0.00594 -0.01592 0.01436 0.04165 0.00075 52 17 O 1S -0.03998 0.03849 0.11079 -0.47518 -0.16268 53 1PX -0.05193 -0.07235 0.07609 -0.18904 -0.02720 54 1PY 0.03089 -0.00540 -0.06300 0.14790 0.07400 55 1PZ -0.00681 -0.02018 -0.02548 0.16719 0.05294 56 18 H 1S 0.15549 0.17999 0.08080 0.07329 -0.19906 57 19 H 1S -0.14214 0.14941 0.18619 0.00090 0.16061 11 12 13 14 15 O O O O O Eigenvalues -- -0.63212 -0.60621 -0.59835 -0.58311 -0.54463 1 1 C 1S -0.04561 -0.03097 0.18737 0.02431 -0.01950 2 1PX 0.00418 0.09587 0.07177 -0.21413 0.04564 3 1PY 0.37005 -0.04688 -0.13689 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0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.68132 52 17 O 1S 0.00000 1.88543 53 1PX 0.00000 0.00000 1.51793 54 1PY 0.00000 0.00000 0.00000 1.55793 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64371 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84006 57 19 H 1S 0.00000 0.83960 Gross orbital populations: 1 1 1 C 1S 1.10333 2 1PX 1.11200 3 1PY 1.08008 4 1PZ 1.01421 5 2 C 1S 1.12401 6 1PX 0.84807 7 1PY 0.96199 8 1PZ 0.99433 9 3 C 1S 1.09794 10 1PX 0.97196 11 1PY 0.96535 12 1PZ 0.96699 13 4 C 1S 1.08558 14 1PX 0.95420 15 1PY 0.95138 16 1PZ 0.95249 17 5 C 1S 1.11873 18 1PX 1.07884 19 1PY 1.01783 20 1PZ 1.09379 21 6 C 1S 1.10848 22 1PX 0.95387 23 1PY 0.98217 24 1PZ 0.98376 25 7 H 1S 0.84273 26 8 H 1S 0.83682 27 9 H 1S 0.85482 28 10 C 1S 1.12352 29 1PX 1.03074 30 1PY 1.12534 31 1PZ 1.05076 32 11 C 1S 1.12263 33 1PX 1.09116 34 1PY 1.03438 35 1PZ 1.10352 36 12 H 1S 0.83467 37 13 H 1S 0.86193 38 14 H 1S 0.84070 39 15 S 1S 1.88831 40 1PX 0.79394 41 1PY 0.79912 42 1PZ 0.86800 43 1D 0 0.06727 44 1D+1 0.03989 45 1D-1 0.09309 46 1D+2 0.10930 47 1D-2 0.17835 48 16 O 1S 1.87368 49 1PX 1.57143 50 1PY 1.47658 51 1PZ 1.68132 52 17 O 1S 1.88543 53 1PX 1.51793 54 1PY 1.55793 55 1PZ 1.64371 56 18 H 1S 0.84006 57 19 H 1S 0.83960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.309624 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.928399 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.002232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943653 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.309184 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028285 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854818 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330363 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834671 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.861933 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840697 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.837258 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.603013 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604989 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840055 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839597 Mulliken charges: 1 1 C -0.309624 2 C 0.071601 3 C -0.002232 4 C 0.056347 5 C -0.309184 6 C -0.028285 7 H 0.157269 8 H 0.163182 9 H 0.145182 10 C -0.330363 11 C -0.351680 12 H 0.165329 13 H 0.138067 14 H 0.159303 15 S 1.162742 16 O -0.603013 17 O -0.604989 18 H 0.159945 19 H 0.160403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146443 2 C 0.216783 3 C -0.002232 4 C 0.056347 5 C -0.143855 6 C 0.109782 10 C -0.013150 11 C -0.031974 15 S 1.162742 16 O -0.603013 17 O -0.604989 APT charges: 1 1 C -0.309624 2 C 0.071601 3 C -0.002232 4 C 0.056347 5 C -0.309184 6 C -0.028285 7 H 0.157269 8 H 0.163182 9 H 0.145182 10 C -0.330363 11 C -0.351680 12 H 0.165329 13 H 0.138067 14 H 0.159303 15 S 1.162742 16 O -0.603013 17 O -0.604989 18 H 0.159945 19 H 0.160403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.146443 2 C 0.216783 3 C -0.002232 4 C 0.056347 5 C -0.143855 6 C 0.109782 10 C -0.013150 11 C -0.031974 15 S 1.162742 16 O -0.603013 17 O -0.604989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5223 Y= -0.9012 Z= 1.4581 Tot= 1.7919 N-N= 3.486534073638D+02 E-N=-6.256420955954D+02 KE=-3.454512759422D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172476 -0.922077 2 O -1.108274 -1.005110 3 O -1.079087 -0.965104 4 O -1.013966 -1.023856 5 O -0.990354 -1.005220 6 O -0.900358 -0.911637 7 O -0.844773 -0.861104 8 O -0.770271 -0.775438 9 O -0.743798 -0.631031 10 O -0.717142 -0.719140 11 O -0.632123 -0.629326 12 O -0.606211 -0.580917 13 O -0.598346 -0.610166 14 O -0.583115 -0.486182 15 O -0.544632 -0.395506 16 O -0.538876 -0.441940 17 O -0.525870 -0.515559 18 O -0.521698 -0.455378 19 O -0.509407 -0.530407 20 O -0.489738 -0.485141 21 O -0.473572 -0.392039 22 O -0.452743 -0.437480 23 O -0.441826 -0.379393 24 O -0.433619 -0.349324 25 O -0.426791 -0.389850 26 O -0.401626 -0.394477 27 O -0.372520 -0.362182 28 O -0.347589 -0.272837 29 O -0.310783 -0.344744 30 V -0.030251 -0.286388 31 V -0.013686 -0.170534 32 V 0.022305 -0.109191 33 V 0.029962 -0.272575 34 V 0.043942 -0.252248 35 V 0.086979 -0.226236 36 V 0.105408 -0.047514 37 V 0.136715 -0.221273 38 V 0.138968 -0.223644 39 V 0.152868 -0.240598 40 V 0.166269 -0.187269 41 V 0.178586 -0.210737 42 V 0.191065 -0.242521 43 V 0.197206 -0.216068 44 V 0.208214 -0.197831 45 V 0.212609 -0.245123 46 V 0.213671 -0.219781 47 V 0.216067 -0.230478 48 V 0.220124 -0.233013 49 V 0.224132 -0.241486 50 V 0.227346 -0.237627 51 V 0.228177 -0.240549 52 V 0.238285 -0.250304 53 V 0.285788 -0.064382 54 V 0.295256 -0.127051 55 V 0.300044 -0.103575 56 V 0.307993 -0.108176 57 V 0.336515 -0.047159 Total kinetic energy from orbitals=-3.454512759422D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.219 -17.545 121.785 -23.036 5.082 71.369 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 -0.000071293 -0.000056301 0.000101969 2 6 0.008800700 -0.002642344 0.003486573 3 6 0.000013948 0.000076417 0.000032416 4 6 0.000030841 0.000061198 -0.000044611 5 6 0.003053564 0.000024231 0.004236399 6 6 -0.000002394 -0.000094894 -0.000041375 7 1 0.000007267 -0.000003520 -0.000002163 8 1 0.000019012 0.000016520 0.000002001 9 1 -0.000038297 -0.000011995 -0.000064428 10 6 0.000000825 0.000037495 -0.000009712 11 6 0.000019823 0.000003608 -0.000057058 12 1 -0.000025705 0.000017211 0.000038649 13 1 -0.000000129 0.000008719 0.000004495 14 1 0.000005576 -0.000010886 0.000010321 15 16 -0.003093688 0.000086466 -0.004233998 16 8 -0.000000889 -0.000059896 0.000031886 17 8 -0.008726038 0.002553956 -0.003517826 18 1 0.000004253 -0.000005012 0.000011180 19 1 0.000002623 -0.000000973 0.000015282 ------------------------------------------------------------------- Cartesian Forces: Max 0.008800700 RMS 0.002079438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014160536 RMS 0.002589382 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02647 0.00180 0.00761 0.01052 0.01183 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02084 Eigenvalues --- 0.02365 0.02872 0.03613 0.04091 0.04441 Eigenvalues --- 0.04553 0.06619 0.07824 0.08035 0.08538 Eigenvalues --- 0.08596 0.10176 0.10463 0.10682 0.10804 Eigenvalues --- 0.10929 0.13742 0.14521 0.14873 0.15687 Eigenvalues --- 0.17931 0.19107 0.26025 0.26378 0.26848 Eigenvalues --- 0.26902 0.27272 0.27933 0.27996 0.28055 Eigenvalues --- 0.30258 0.36928 0.37438 0.39230 0.45773 Eigenvalues --- 0.50296 0.57516 0.60825 0.72389 0.75612 Eigenvalues --- 0.77220 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 0.76674 -0.21718 0.21231 -0.19879 0.18327 D11 D30 D4 D12 R19 1 0.17793 -0.17737 -0.16298 0.14449 -0.14287 RFO step: Lambda0=4.741358518D-03 Lambda=-1.52410902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04926201 RMS(Int)= 0.00425113 Iteration 2 RMS(Cart)= 0.00579414 RMS(Int)= 0.00070844 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00070840 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60017 0.00094 0.00000 0.03597 0.03596 2.63613 R2 2.69662 0.00068 0.00000 -0.03648 -0.03643 2.66019 R3 2.05063 -0.00002 0.00000 -0.00180 -0.00180 2.04883 R4 2.80607 0.00062 0.00000 0.00807 0.00806 2.81413 R5 2.06202 0.00005 0.00000 0.00065 0.00065 2.06268 R6 3.77945 0.01401 0.00000 -0.23272 -0.23272 3.54674 R7 2.81005 0.00094 0.00000 -0.00011 -0.00015 2.80990 R8 2.53358 0.00002 0.00000 -0.00184 -0.00184 2.53174 R9 2.79316 0.00048 0.00000 0.00237 0.00235 2.79551 R10 2.53591 -0.00001 0.00000 -0.00130 -0.00130 2.53462 R11 2.59354 -0.00003 0.00000 0.02967 0.02972 2.62326 R12 2.06111 0.00005 0.00000 -0.00098 -0.00098 2.06012 R13 2.06039 0.00000 0.00000 0.00052 0.00052 2.06090 R14 2.04184 0.00001 0.00000 0.00024 0.00024 2.04208 R15 2.04286 0.00000 0.00000 0.00120 0.00120 2.04406 R16 2.04084 -0.00001 0.00000 -0.00091 -0.00091 2.03993 R17 2.04118 0.00001 0.00000 -0.00033 -0.00033 2.04085 R18 2.68578 -0.00006 0.00000 0.01025 0.01025 2.69603 R19 2.74160 -0.00045 0.00000 0.04203 0.04203 2.78363 A1 2.06804 0.00131 0.00000 -0.01173 -0.01334 2.05471 A2 2.11933 -0.00084 0.00000 -0.01025 -0.00948 2.10985 A3 2.08447 -0.00027 0.00000 0.01989 0.02060 2.10507 A4 2.10432 -0.00197 0.00000 -0.02540 -0.02849 2.07583 A5 2.11694 0.00059 0.00000 -0.00389 -0.00466 2.11228 A6 1.65266 0.00368 0.00000 0.03095 0.03183 1.68449 A7 2.03970 0.00098 0.00000 0.00854 0.00738 2.04708 A8 1.58892 0.00307 0.00000 0.06076 0.06145 1.65037 A9 1.66612 -0.00511 0.00000 0.00041 0.00004 1.66617 A10 2.01793 0.00079 0.00000 -0.00928 -0.01074 2.00719 A11 2.10436 -0.00033 0.00000 0.00227 0.00300 2.10736 A12 2.16077 -0.00048 0.00000 0.00706 0.00779 2.16856 A13 2.01870 0.00048 0.00000 -0.00949 -0.01098 2.00772 A14 2.15148 -0.00030 0.00000 0.00180 0.00254 2.15401 A15 2.11279 -0.00021 0.00000 0.00779 0.00853 2.12132 A16 2.10682 -0.00067 0.00000 -0.02206 -0.02532 2.08150 A17 2.02871 0.00038 0.00000 0.00129 -0.00012 2.02859 A18 2.11060 0.00043 0.00000 -0.00797 -0.00918 2.10142 A19 2.09423 0.00024 0.00000 -0.00558 -0.00710 2.08712 A20 2.06981 -0.00010 0.00000 0.01510 0.01584 2.08564 A21 2.11217 -0.00003 0.00000 -0.01056 -0.00983 2.10234 A22 2.15407 0.00001 0.00000 0.00199 0.00199 2.15606 A23 2.15606 -0.00001 0.00000 -0.00258 -0.00258 2.15348 A24 1.97305 0.00000 0.00000 0.00059 0.00059 1.97364 A25 2.15821 0.00000 0.00000 0.00068 0.00068 2.15890 A26 2.15292 0.00000 0.00000 -0.00125 -0.00125 2.15167 A27 1.97202 0.00000 0.00000 0.00056 0.00056 1.97258 A28 2.31662 0.00009 0.00000 -0.03872 -0.03872 2.27791 A29 2.09148 0.01416 0.00000 0.01785 0.01785 2.10933 D1 0.45174 0.00014 0.00000 0.11802 0.11744 0.56918 D2 -2.92184 -0.00178 0.00000 0.01244 0.01273 -2.90910 D3 -1.18870 -0.00541 0.00000 0.03169 0.03191 -1.15679 D4 -2.85207 0.00155 0.00000 0.10499 0.10451 -2.74756 D5 0.05753 -0.00037 0.00000 -0.00059 -0.00020 0.05734 D6 1.79068 -0.00400 0.00000 0.01866 0.01898 1.80965 D7 -0.01618 -0.00071 0.00000 -0.01428 -0.01423 -0.03040 D8 3.00003 0.00035 0.00000 -0.02433 -0.02440 2.97562 D9 -2.99887 -0.00203 0.00000 0.00128 0.00152 -2.99735 D10 0.01734 -0.00097 0.00000 -0.00877 -0.00866 0.00868 D11 -0.44690 -0.00019 0.00000 -0.09934 -0.09862 -0.54552 D12 2.67877 -0.00117 0.00000 -0.09586 -0.09530 2.58347 D13 2.91675 0.00168 0.00000 0.00308 0.00354 2.92029 D14 -0.24076 0.00070 0.00000 0.00655 0.00685 -0.23391 D15 1.22979 0.00577 0.00000 -0.02915 -0.02949 1.20030 D16 -1.92772 0.00479 0.00000 -0.02568 -0.02617 -1.95389 D17 1.09596 -0.00022 0.00000 0.04251 0.04279 1.13875 D18 -1.01218 0.00117 0.00000 0.05943 0.05926 -0.95292 D19 -3.05622 0.00018 0.00000 0.04371 0.04359 -3.01262 D20 0.03070 0.00101 0.00000 -0.01560 -0.01557 0.01512 D21 -3.13324 0.00005 0.00000 -0.01030 -0.01044 3.13951 D22 -3.09440 0.00202 0.00000 -0.01915 -0.01896 -3.11337 D23 0.02485 0.00106 0.00000 -0.01384 -0.01383 0.01102 D24 0.02484 0.00052 0.00000 -0.00310 -0.00302 0.02182 D25 -3.11909 0.00053 0.00000 -0.00178 -0.00171 -3.12079 D26 -3.13403 -0.00053 0.00000 0.00051 0.00044 -3.13359 D27 0.00523 -0.00051 0.00000 0.00183 0.00175 0.00698 D28 0.38669 -0.00119 0.00000 0.11691 0.11647 0.50316 D29 -3.04137 -0.00060 0.00000 0.00742 0.00725 -3.03411 D30 -2.73310 -0.00025 0.00000 0.11180 0.11152 -2.62158 D31 0.12203 0.00034 0.00000 0.00231 0.00230 0.12433 D32 0.00736 0.00049 0.00000 0.00040 0.00047 0.00783 D33 3.13967 0.00051 0.00000 -0.00041 -0.00033 3.13934 D34 3.12545 -0.00051 0.00000 0.00576 0.00569 3.13113 D35 -0.02543 -0.00049 0.00000 0.00496 0.00488 -0.02055 D36 -0.41102 0.00107 0.00000 -0.10643 -0.10598 -0.51700 D37 2.85906 -0.00001 0.00000 -0.09802 -0.09758 2.76148 D38 3.03051 0.00047 0.00000 0.00686 0.00655 3.03706 D39 0.01741 -0.00061 0.00000 0.01527 0.01495 0.03236 D40 1.90983 0.00000 0.00000 -0.09432 -0.09432 1.81551 Item Value Threshold Converged? Maximum Force 0.014161 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.153852 0.001800 NO RMS Displacement 0.051082 0.001200 NO Predicted change in Energy= 1.946241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533043 -2.031428 0.554816 2 6 0 0.960918 -1.324181 -0.568883 3 6 0 1.405076 0.087796 -0.405533 4 6 0 0.724086 0.839036 0.682063 5 6 0 -0.275648 0.062953 1.447971 6 6 0 -0.116881 -1.310312 1.574248 7 1 0 2.843942 0.045558 -1.983528 8 1 0 0.549672 -3.115390 0.569815 9 1 0 1.271628 -1.844710 -1.476587 10 6 0 2.361554 0.600137 -1.191385 11 6 0 0.995008 2.119010 0.977440 12 1 0 -0.860567 0.620318 2.179877 13 1 0 -0.600179 -1.850006 2.389431 14 1 0 1.723492 2.714483 0.448280 15 16 0 -1.626362 0.022417 -0.424166 16 8 0 -1.958961 1.395510 -0.622653 17 8 0 -0.748034 -0.871086 -1.198773 18 1 0 2.729495 1.613004 -1.097943 19 1 0 0.497596 2.663197 1.766604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394982 0.000000 3 C 2.484718 1.489173 0.000000 4 C 2.879627 2.510073 1.486935 0.000000 5 C 2.416225 2.742433 2.502185 1.479320 0.000000 6 C 1.407712 2.398928 2.861921 2.474453 1.388169 7 H 4.012146 2.724552 2.135928 3.496966 4.637600 8 H 1.084193 2.161987 3.455925 3.959862 3.399144 9 H 2.169555 1.091521 2.213491 3.487415 3.819200 10 C 3.649356 2.460139 1.339741 2.499636 3.769563 11 C 4.197399 3.774632 2.491306 1.341261 2.462384 12 H 3.408040 3.828129 3.478659 2.191440 1.090171 13 H 2.164005 3.386021 3.948158 3.449599 2.156636 14 H 4.894098 4.234023 2.780265 2.137936 3.467932 15 S 3.136832 2.920323 3.032200 2.723089 2.308888 16 O 4.397775 3.990652 3.615799 3.034911 2.982739 17 O 2.462240 1.876853 2.486879 2.937550 2.846196 18 H 4.564855 3.469125 2.135364 2.790899 4.232638 19 H 4.848628 4.644174 3.489183 2.134266 2.731429 6 7 8 9 10 6 C 0.000000 7 H 4.823135 0.000000 8 H 2.170595 4.666350 0.000000 9 H 3.394280 2.510433 2.514678 0.000000 10 C 4.176264 1.080623 4.493315 2.691943 0.000000 11 C 3.654139 4.060184 5.269101 4.670102 2.979636 12 H 2.155734 5.602471 4.305414 4.898199 4.663462 13 H 1.090582 5.880298 2.496870 4.295321 5.253314 14 H 4.566591 3.780511 5.948113 4.969461 2.750652 15 S 2.836963 4.734529 3.945751 3.604456 4.101933 16 O 3.942222 5.171289 5.297493 4.654561 4.429777 17 O 2.877659 3.789244 3.138287 2.259239 3.440071 18 H 4.877320 1.803953 5.467244 3.771543 1.081672 19 H 4.025340 5.140123 5.901448 5.607018 4.059588 11 12 13 14 15 11 C 0.000000 12 H 2.671159 0.000000 13 H 4.504601 2.492833 0.000000 14 H 1.079485 3.749842 5.477415 0.000000 15 S 3.637552 2.779382 3.532045 4.385191 0.000000 16 O 3.436522 3.108306 4.631664 4.055496 1.426676 17 O 4.088371 3.694892 3.722278 4.655914 1.473032 18 H 2.751673 4.961661 5.936409 2.148512 4.685876 19 H 1.079971 2.487721 4.686366 1.800952 4.035393 16 17 18 19 16 O 0.000000 17 O 2.633575 0.000000 18 H 4.717502 4.274820 0.000000 19 H 3.653800 4.778726 3.780200 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376434 -2.055671 0.580652 2 6 0 0.861751 -1.394828 -0.547945 3 6 0 1.409953 -0.018495 -0.396883 4 6 0 0.782018 0.793558 0.678869 5 6 0 -0.276953 0.103123 1.447158 6 6 0 -0.222453 -1.276731 1.588738 7 1 0 2.849296 -0.185840 -1.966110 8 1 0 0.311485 -3.137594 0.607115 9 1 0 1.136912 -1.947073 -1.448350 10 6 0 2.406069 0.411989 -1.182594 11 6 0 1.146909 2.052715 0.962345 12 1 0 -0.821914 0.710773 2.169827 13 1 0 -0.748933 -1.769701 2.406765 14 1 0 1.920668 2.586007 0.431133 15 16 0 -1.617699 0.143744 -0.432128 16 8 0 -1.845195 1.535693 -0.646903 17 8 0 -0.805212 -0.821572 -1.192295 18 1 0 2.848622 1.395325 -1.097684 19 1 0 0.687936 2.641277 1.742906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972892 1.1083941 0.9409254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0137764729 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999258 0.007724 0.003205 0.037606 Ang= 4.42 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) = 0.939872364984E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003223918 -0.001567790 0.004951260 2 6 -0.001824638 0.003057360 -0.004222363 3 6 0.000891372 0.000768670 -0.000423331 4 6 0.000760337 0.000505616 0.000110816 5 6 -0.002383882 0.003997083 -0.001955469 6 6 0.000938540 -0.005269737 -0.001430031 7 1 0.000002661 -0.000002001 0.000012710 8 1 0.000326285 -0.000045431 0.000297271 9 1 0.000581801 -0.000339422 -0.000173870 10 6 -0.000138521 -0.000025558 0.000169833 11 6 0.000004927 -0.000139997 -0.000123375 12 1 0.000093346 0.000088192 0.000363916 13 1 0.000367481 0.000009250 0.000144780 14 1 -0.000056259 0.000022626 -0.000048592 15 16 -0.001302137 0.001867817 0.004742091 16 8 -0.000115721 0.000689085 0.000005171 17 8 0.005100618 -0.003614953 -0.002400674 18 1 -0.000035612 0.000015592 -0.000025671 19 1 0.000013319 -0.000016403 0.000005530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269737 RMS 0.001875733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007320131 RMS 0.001417142 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05207 0.00187 0.00850 0.01072 0.01268 Eigenvalues --- 0.01691 0.01826 0.01933 0.01984 0.02090 Eigenvalues --- 0.02364 0.02869 0.03618 0.04211 0.04441 Eigenvalues --- 0.04580 0.06614 0.07821 0.08062 0.08537 Eigenvalues --- 0.08596 0.10158 0.10434 0.10681 0.10799 Eigenvalues --- 0.10906 0.13711 0.14518 0.14872 0.15671 Eigenvalues --- 0.17927 0.19078 0.26024 0.26378 0.26848 Eigenvalues --- 0.26902 0.27269 0.27933 0.27990 0.28054 Eigenvalues --- 0.30137 0.36892 0.37404 0.39225 0.45765 Eigenvalues --- 0.50297 0.57455 0.60768 0.72387 0.75612 Eigenvalues --- 0.77219 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 -0.76008 0.21076 -0.20297 0.18171 -0.18139 R19 D30 D11 D4 R2 1 0.17691 0.17025 -0.15825 0.15703 -0.14014 RFO step: Lambda0=8.749210065D-04 Lambda=-5.20883934D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01793268 RMS(Int)= 0.00028092 Iteration 2 RMS(Cart)= 0.00038691 RMS(Int)= 0.00007192 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00007192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63613 0.00444 0.00000 -0.00565 -0.00566 2.63047 R2 2.66019 -0.00229 0.00000 0.00607 0.00607 2.66626 R3 2.04883 0.00005 0.00000 0.00047 0.00047 2.04930 R4 2.81413 0.00073 0.00000 -0.00299 -0.00300 2.81113 R5 2.06268 0.00047 0.00000 0.00057 0.00057 2.06325 R6 3.54674 -0.00440 0.00000 0.09473 0.09473 3.64146 R7 2.80990 -0.00013 0.00000 0.00018 0.00017 2.81007 R8 2.53174 -0.00022 0.00000 0.00046 0.00046 2.53220 R9 2.79551 0.00076 0.00000 0.00009 0.00010 2.79561 R10 2.53462 -0.00017 0.00000 0.00023 0.00023 2.53485 R11 2.62326 0.00451 0.00000 -0.00324 -0.00322 2.62003 R12 2.06012 0.00024 0.00000 0.00054 0.00054 2.06067 R13 2.06090 -0.00006 0.00000 -0.00035 -0.00035 2.06055 R14 2.04208 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R15 2.04406 0.00000 0.00000 -0.00028 -0.00028 2.04378 R16 2.03993 0.00000 0.00000 0.00027 0.00027 2.04020 R17 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R18 2.69603 0.00069 0.00000 -0.00109 -0.00109 2.69494 R19 2.78363 0.00489 0.00000 -0.00506 -0.00506 2.77857 A1 2.05471 -0.00091 0.00000 0.00474 0.00451 2.05922 A2 2.10985 0.00068 0.00000 0.00203 0.00208 2.11194 A3 2.10507 0.00020 0.00000 -0.00423 -0.00418 2.10089 A4 2.07583 0.00090 0.00000 0.01199 0.01165 2.08748 A5 2.11228 -0.00008 0.00000 -0.00070 -0.00077 2.11151 A6 1.68449 -0.00203 0.00000 -0.01149 -0.01136 1.67313 A7 2.04708 -0.00065 0.00000 -0.00191 -0.00198 2.04510 A8 1.65037 -0.00066 0.00000 -0.02057 -0.02047 1.62990 A9 1.66617 0.00218 0.00000 0.00332 0.00328 1.66945 A10 2.00719 -0.00024 0.00000 0.00340 0.00321 2.01040 A11 2.10736 0.00021 0.00000 -0.00073 -0.00063 2.10673 A12 2.16856 0.00003 0.00000 -0.00269 -0.00259 2.16597 A13 2.00772 0.00001 0.00000 0.00459 0.00443 2.01214 A14 2.15401 -0.00012 0.00000 -0.00149 -0.00141 2.15260 A15 2.12132 0.00011 0.00000 -0.00310 -0.00302 2.11830 A16 2.08150 0.00017 0.00000 0.00748 0.00722 2.08872 A17 2.02859 -0.00012 0.00000 0.00057 0.00053 2.02912 A18 2.10142 -0.00020 0.00000 0.00142 0.00138 2.10280 A19 2.08712 0.00001 0.00000 0.00290 0.00273 2.08985 A20 2.08564 -0.00005 0.00000 -0.00277 -0.00270 2.08294 A21 2.10234 0.00004 0.00000 0.00101 0.00108 2.10342 A22 2.15606 0.00000 0.00000 -0.00055 -0.00055 2.15551 A23 2.15348 -0.00001 0.00000 0.00063 0.00063 2.15412 A24 1.97364 0.00001 0.00000 -0.00009 -0.00009 1.97355 A25 2.15890 0.00001 0.00000 -0.00013 -0.00013 2.15876 A26 2.15167 -0.00001 0.00000 0.00031 0.00031 2.15198 A27 1.97258 0.00000 0.00000 -0.00018 -0.00018 1.97240 A28 2.27791 0.00015 0.00000 0.00437 0.00437 2.28228 A29 2.10933 -0.00732 0.00000 -0.01640 -0.01640 2.09293 D1 0.56918 -0.00008 0.00000 -0.04131 -0.04139 0.52779 D2 -2.90910 0.00038 0.00000 -0.00976 -0.00977 -2.91887 D3 -1.15679 0.00167 0.00000 -0.01323 -0.01321 -1.16999 D4 -2.74756 -0.00026 0.00000 -0.02551 -0.02557 -2.77313 D5 0.05734 0.00019 0.00000 0.00604 0.00606 0.06340 D6 1.80965 0.00149 0.00000 0.00257 0.00262 1.81227 D7 -0.03040 0.00025 0.00000 0.00802 0.00800 -0.02240 D8 2.97562 0.00023 0.00000 0.01766 0.01764 2.99326 D9 -2.99735 0.00038 0.00000 -0.00839 -0.00838 -3.00572 D10 0.00868 0.00036 0.00000 0.00125 0.00126 0.00994 D11 -0.54552 0.00010 0.00000 0.03718 0.03727 -0.50825 D12 2.58347 0.00045 0.00000 0.03594 0.03602 2.61950 D13 2.92029 -0.00043 0.00000 0.00670 0.00672 2.92701 D14 -0.23391 -0.00009 0.00000 0.00546 0.00548 -0.22843 D15 1.20030 -0.00246 0.00000 0.01420 0.01415 1.21445 D16 -1.95389 -0.00211 0.00000 0.01296 0.01290 -1.94099 D17 1.13875 -0.00051 0.00000 -0.02552 -0.02548 1.11326 D18 -0.95292 -0.00100 0.00000 -0.03228 -0.03231 -0.98523 D19 -3.01262 -0.00055 0.00000 -0.02772 -0.02773 -3.04035 D20 0.01512 -0.00055 0.00000 -0.00174 -0.00173 0.01339 D21 3.13951 -0.00008 0.00000 -0.00204 -0.00204 3.13747 D22 -3.11337 -0.00091 0.00000 -0.00047 -0.00045 -3.11382 D23 0.01102 -0.00044 0.00000 -0.00077 -0.00076 0.01026 D24 0.02182 -0.00020 0.00000 0.00098 0.00098 0.02280 D25 -3.12079 -0.00023 0.00000 -0.00040 -0.00040 -3.12119 D26 -3.13359 0.00018 0.00000 -0.00034 -0.00034 -3.13393 D27 0.00698 0.00015 0.00000 -0.00171 -0.00172 0.00527 D28 0.50316 0.00053 0.00000 -0.03143 -0.03146 0.47170 D29 -3.03411 0.00012 0.00000 -0.00627 -0.00627 -3.04039 D30 -2.62158 0.00007 0.00000 -0.03116 -0.03117 -2.65275 D31 0.12433 -0.00034 0.00000 -0.00599 -0.00598 0.11835 D32 0.00783 -0.00018 0.00000 0.00028 0.00029 0.00812 D33 3.13934 -0.00023 0.00000 -0.00014 -0.00014 3.13920 D34 3.13113 0.00031 0.00000 0.00004 0.00003 3.13116 D35 -0.02055 0.00026 0.00000 -0.00039 -0.00039 -0.02094 D36 -0.51700 -0.00028 0.00000 0.02995 0.02998 -0.48702 D37 2.76148 -0.00026 0.00000 0.02051 0.02052 2.78200 D38 3.03706 0.00013 0.00000 0.00383 0.00383 3.04089 D39 0.03236 0.00015 0.00000 -0.00561 -0.00563 0.02673 D40 1.81551 -0.00020 0.00000 0.03248 0.03248 1.84799 Item Value Threshold Converged? Maximum Force 0.007320 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.065117 0.001800 NO RMS Displacement 0.017928 0.001200 NO Predicted change in Energy= 1.824659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524131 -2.036373 0.550742 2 6 0 0.985578 -1.331725 -0.557484 3 6 0 1.414579 0.084108 -0.401647 4 6 0 0.730844 0.836775 0.683363 5 6 0 -0.262482 0.063157 1.460129 6 6 0 -0.126190 -1.312041 1.572081 7 1 0 2.850640 0.048090 -1.982213 8 1 0 0.526854 -3.120730 0.564046 9 1 0 1.306087 -1.853258 -1.461560 10 6 0 2.364804 0.602087 -1.191791 11 6 0 0.994671 2.120484 0.969370 12 1 0 -0.843305 0.623000 2.193830 13 1 0 -0.618449 -1.853237 2.380632 14 1 0 1.717881 2.716916 0.433803 15 16 0 -1.632605 0.020717 -0.425655 16 8 0 -1.985996 1.392073 -0.593760 17 8 0 -0.757082 -0.849933 -1.224014 18 1 0 2.722735 1.618962 -1.104962 19 1 0 0.496184 2.667236 1.756183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391987 0.000000 3 C 2.489253 1.487585 0.000000 4 C 2.883625 2.511370 1.487027 0.000000 5 C 2.419456 2.752110 2.505830 1.479374 0.000000 6 C 1.410924 2.402386 2.866845 2.478253 1.386462 7 H 4.021628 2.722536 2.135828 3.495834 4.641280 8 H 1.084443 2.160740 3.462890 3.964555 3.400464 9 H 2.166644 1.091822 2.211011 3.488248 3.830055 10 C 3.658684 2.458504 1.339984 2.498220 3.771705 11 C 4.204297 3.774799 2.490550 1.341385 2.460462 12 H 3.412020 3.838683 3.482089 2.192067 1.090457 13 H 2.165069 3.387831 3.953174 3.455065 2.155598 14 H 4.902292 4.232069 2.778785 2.138095 3.466644 15 S 3.136315 2.949806 3.047937 2.735281 2.331355 16 O 4.400552 4.031208 3.648505 3.052969 2.992487 17 O 2.489760 1.926979 2.502964 2.949067 2.878018 18 H 4.575663 3.467564 2.135815 2.788827 4.232227 19 H 4.855698 4.645885 3.488873 2.134619 2.728452 6 7 8 9 10 6 C 0.000000 7 H 4.831613 0.000000 8 H 2.171165 4.682397 0.000000 9 H 3.398133 2.504366 2.513319 0.000000 10 C 4.184247 1.080610 4.507815 2.687448 0.000000 11 C 3.660849 4.056018 5.277638 4.668728 2.975468 12 H 2.155275 5.604917 4.306861 4.910561 4.664207 13 H 1.090397 5.889316 2.493640 4.297240 5.262188 14 H 4.574797 3.773978 5.959330 4.964721 2.744734 15 S 2.834868 4.745852 3.938459 3.636040 4.111476 16 O 3.932172 5.208372 5.293423 4.703515 4.462194 17 O 2.903397 3.794334 3.162621 2.306459 3.443192 18 H 4.886074 1.803765 5.483809 3.767010 1.081521 19 H 4.031859 5.136049 5.909542 5.607555 4.055506 11 12 13 14 15 11 C 0.000000 12 H 2.668317 0.000000 13 H 4.514895 2.493433 0.000000 14 H 1.079628 3.747246 5.489524 0.000000 15 S 3.641111 2.801329 3.523558 4.385648 0.000000 16 O 3.443592 3.109321 4.609689 4.065685 1.426101 17 O 4.086924 3.722718 3.744237 4.647172 1.470357 18 H 2.746012 4.958892 5.947188 2.140802 4.688798 19 H 1.080047 2.482875 4.697555 1.801028 4.036858 16 17 18 19 16 O 0.000000 17 O 2.633257 0.000000 18 H 4.741830 4.268342 0.000000 19 H 3.648217 4.777314 3.773932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395535 -2.053263 0.583156 2 6 0 0.907806 -1.393839 -0.530561 3 6 0 1.421996 -0.005019 -0.390218 4 6 0 0.777780 0.803314 0.678815 5 6 0 -0.267104 0.103129 1.457599 6 6 0 -0.216599 -1.276151 1.589185 7 1 0 2.864942 -0.151286 -1.958106 8 1 0 0.331380 -3.135446 0.611076 9 1 0 1.202371 -1.946647 -1.424827 10 6 0 2.408221 0.442499 -1.179297 11 6 0 1.118000 2.072242 0.949711 12 1 0 -0.817843 0.707795 2.178821 13 1 0 -0.747307 -1.774734 2.400807 14 1 0 1.880566 2.615562 0.412224 15 16 0 -1.623041 0.118691 -0.438821 16 8 0 -1.890043 1.506699 -0.628315 17 8 0 -0.796824 -0.815181 -1.218049 18 1 0 2.827429 1.436561 -1.103176 19 1 0 0.648234 2.659524 1.724903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961836 1.0987954 0.9347928 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4377394134 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000397 0.000577 -0.006992 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) = 0.952846086597E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362237 0.000250366 -0.000793582 2 6 0.000959380 -0.000506182 0.000777627 3 6 -0.000356372 -0.000171838 0.000076971 4 6 -0.000136069 -0.000073855 -0.000106995 5 6 0.000488950 -0.000549858 0.000463236 6 6 -0.000117204 0.000611319 0.000294402 7 1 0.000000067 0.000000551 -0.000007783 8 1 -0.000114549 -0.000003776 -0.000082172 9 1 -0.000222234 0.000086765 0.000021178 10 6 0.000002677 0.000012435 -0.000069569 11 6 -0.000029467 0.000036851 -0.000013918 12 1 -0.000035104 0.000005410 -0.000052054 13 1 -0.000085295 -0.000034813 -0.000042340 14 1 0.000006654 -0.000001473 0.000008205 15 16 0.000210266 -0.000011031 -0.000656389 16 8 -0.000115781 -0.000057671 -0.000097427 17 8 -0.000821148 0.000401544 0.000277484 18 1 0.000008539 0.000000627 0.000006191 19 1 -0.000005548 0.000004629 -0.000003065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959380 RMS 0.000311932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001596409 RMS 0.000267202 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06501 0.00182 0.00944 0.01077 0.01316 Eigenvalues --- 0.01690 0.01824 0.01931 0.01988 0.02123 Eigenvalues --- 0.02400 0.02884 0.03654 0.04201 0.04440 Eigenvalues --- 0.04579 0.06640 0.07838 0.08080 0.08538 Eigenvalues --- 0.08596 0.10176 0.10448 0.10683 0.10803 Eigenvalues --- 0.10915 0.13728 0.14553 0.14873 0.15686 Eigenvalues --- 0.17930 0.19171 0.26026 0.26385 0.26848 Eigenvalues --- 0.26903 0.27275 0.27933 0.27996 0.28059 Eigenvalues --- 0.30556 0.36920 0.37421 0.39233 0.45770 Eigenvalues --- 0.50299 0.57487 0.60809 0.72369 0.75612 Eigenvalues --- 0.77217 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.75512 0.20721 -0.19850 0.18739 0.18176 D37 D30 D11 D4 R2 1 -0.17598 0.16922 -0.16341 0.15599 -0.14347 RFO step: Lambda0=3.067530835D-05 Lambda=-1.75930893D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435158 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63047 -0.00060 0.00000 0.00169 0.00169 2.63217 R2 2.66626 0.00031 0.00000 -0.00174 -0.00174 2.66452 R3 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R4 2.81113 -0.00024 0.00000 0.00025 0.00025 2.81138 R5 2.06325 -0.00012 0.00000 -0.00016 -0.00016 2.06308 R6 3.64146 0.00091 0.00000 -0.01779 -0.01779 3.62367 R7 2.81007 0.00004 0.00000 -0.00006 -0.00006 2.81001 R8 2.53220 0.00006 0.00000 -0.00002 -0.00002 2.53218 R9 2.79561 -0.00004 0.00000 0.00009 0.00009 2.79570 R10 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R11 2.62003 -0.00056 0.00000 0.00145 0.00145 2.62148 R12 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R13 2.06055 0.00002 0.00000 0.00004 0.00004 2.06059 R14 2.04206 0.00001 0.00000 0.00003 0.00003 2.04209 R15 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R16 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R17 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R18 2.69494 -0.00002 0.00000 0.00038 0.00038 2.69532 R19 2.77857 -0.00051 0.00000 0.00213 0.00213 2.78070 A1 2.05922 0.00024 0.00000 -0.00054 -0.00054 2.05868 A2 2.11194 -0.00015 0.00000 -0.00074 -0.00074 2.11120 A3 2.10089 -0.00008 0.00000 0.00093 0.00093 2.10181 A4 2.08748 -0.00008 0.00000 -0.00098 -0.00098 2.08650 A5 2.11151 -0.00009 0.00000 -0.00023 -0.00023 2.11129 A6 1.67313 0.00045 0.00000 -0.00001 -0.00001 1.67312 A7 2.04510 0.00018 0.00000 0.00063 0.00063 2.04573 A8 1.62990 -0.00007 0.00000 0.00278 0.00278 1.63269 A9 1.66945 -0.00044 0.00000 -0.00077 -0.00077 1.66868 A10 2.01040 0.00002 0.00000 -0.00040 -0.00040 2.01000 A11 2.10673 -0.00003 0.00000 0.00005 0.00005 2.10678 A12 2.16597 0.00001 0.00000 0.00037 0.00037 2.16634 A13 2.01214 0.00003 0.00000 -0.00070 -0.00070 2.01144 A14 2.15260 0.00000 0.00000 0.00015 0.00015 2.15275 A15 2.11830 -0.00003 0.00000 0.00057 0.00057 2.11887 A16 2.08872 0.00002 0.00000 -0.00088 -0.00088 2.08784 A17 2.02912 0.00001 0.00000 -0.00013 -0.00013 2.02899 A18 2.10280 0.00003 0.00000 -0.00066 -0.00067 2.10213 A19 2.08985 -0.00011 0.00000 -0.00055 -0.00055 2.08931 A20 2.08294 0.00004 0.00000 0.00064 0.00064 2.08358 A21 2.10342 0.00007 0.00000 -0.00030 -0.00030 2.10312 A22 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A23 2.15412 0.00000 0.00000 -0.00011 -0.00011 2.15400 A24 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15876 0.00000 0.00000 0.00006 0.00006 2.15882 A26 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A27 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A28 2.28228 -0.00003 0.00000 -0.00114 -0.00114 2.28113 A29 2.09293 0.00160 0.00000 0.00281 0.00281 2.09574 D1 0.52779 -0.00011 0.00000 0.00417 0.00417 0.53196 D2 -2.91887 -0.00003 0.00000 0.00208 0.00208 -2.91679 D3 -1.16999 -0.00028 0.00000 0.00112 0.00111 -1.16888 D4 -2.77313 -0.00006 0.00000 0.00179 0.00179 -2.77134 D5 0.06340 0.00002 0.00000 -0.00030 -0.00030 0.06309 D6 1.81227 -0.00024 0.00000 -0.00127 -0.00127 1.81101 D7 -0.02240 0.00003 0.00000 -0.00002 -0.00002 -0.02242 D8 2.99326 0.00000 0.00000 -0.00189 -0.00189 2.99137 D9 -3.00572 -0.00001 0.00000 0.00251 0.00251 -3.00321 D10 0.00994 -0.00004 0.00000 0.00064 0.00064 0.01058 D11 -0.50825 0.00007 0.00000 -0.00342 -0.00342 -0.51167 D12 2.61950 0.00001 0.00000 -0.00186 -0.00186 2.61763 D13 2.92701 0.00003 0.00000 -0.00127 -0.00127 2.92574 D14 -0.22843 -0.00003 0.00000 0.00029 0.00029 -0.22815 D15 1.21445 0.00054 0.00000 -0.00195 -0.00195 1.21250 D16 -1.94099 0.00048 0.00000 -0.00039 -0.00039 -1.94138 D17 1.11326 0.00031 0.00000 0.00958 0.00958 1.12284 D18 -0.98523 0.00035 0.00000 0.01015 0.01015 -0.97508 D19 -3.04035 0.00023 0.00000 0.00921 0.00921 -3.03114 D20 0.01339 0.00013 0.00000 -0.00115 -0.00115 0.01225 D21 3.13747 0.00004 0.00000 0.00000 0.00000 3.13747 D22 -3.11382 0.00019 0.00000 -0.00276 -0.00276 -3.11658 D23 0.01026 0.00010 0.00000 -0.00161 -0.00161 0.00864 D24 0.02280 0.00004 0.00000 -0.00122 -0.00122 0.02158 D25 -3.12119 0.00004 0.00000 -0.00096 -0.00096 -3.12215 D26 -3.13393 -0.00003 0.00000 0.00047 0.00047 -3.13346 D27 0.00527 -0.00002 0.00000 0.00074 0.00074 0.00600 D28 0.47170 -0.00019 0.00000 0.00530 0.00530 0.47700 D29 -3.04039 -0.00002 0.00000 0.00043 0.00043 -3.03996 D30 -2.65275 -0.00010 0.00000 0.00418 0.00418 -2.64858 D31 0.11835 0.00007 0.00000 -0.00069 -0.00069 0.11765 D32 0.00812 0.00004 0.00000 -0.00049 -0.00049 0.00763 D33 3.13920 0.00004 0.00000 -0.00029 -0.00029 3.13891 D34 3.13116 -0.00006 0.00000 0.00071 0.00071 3.13188 D35 -0.02094 -0.00005 0.00000 0.00091 0.00091 -0.02003 D36 -0.48702 0.00012 0.00000 -0.00488 -0.00488 -0.49190 D37 2.78200 0.00016 0.00000 -0.00305 -0.00305 2.77895 D38 3.04089 -0.00004 0.00000 0.00009 0.00009 3.04098 D39 0.02673 -0.00001 0.00000 0.00191 0.00191 0.02864 D40 1.84799 0.00033 0.00000 -0.00275 -0.00275 1.84524 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.022919 0.001800 NO RMS Displacement 0.004354 0.001200 NO Predicted change in Energy= 6.548413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525007 -2.036543 0.552172 2 6 0 0.982823 -1.331009 -0.558119 3 6 0 1.413056 0.084514 -0.401617 4 6 0 0.730039 0.836603 0.684201 5 6 0 -0.264431 0.062418 1.459031 6 6 0 -0.124876 -1.313051 1.573113 7 1 0 2.846995 0.049043 -1.984201 8 1 0 0.528942 -3.120892 0.564662 9 1 0 1.301190 -1.852425 -1.462915 10 6 0 2.362121 0.602754 -1.192966 11 6 0 0.994499 2.119908 0.971385 12 1 0 -0.845311 0.621604 2.193152 13 1 0 -0.616122 -1.853917 2.382529 14 1 0 1.718135 2.716446 0.436564 15 16 0 -1.627750 0.024633 -0.425087 16 8 0 -1.978058 1.395373 -0.605888 17 8 0 -0.753773 -0.854947 -1.217404 18 1 0 2.720157 1.619640 -1.106185 19 1 0 0.496233 2.666156 1.758669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392883 0.000000 3 C 2.489424 1.487716 0.000000 4 C 2.883477 2.511135 1.486993 0.000000 5 C 2.418934 2.750668 2.505286 1.479423 0.000000 6 C 1.410003 2.401972 2.866702 2.478317 1.387229 7 H 4.021752 2.722754 2.135887 3.496015 4.640797 8 H 1.084428 2.161095 3.462656 3.964404 3.400412 9 H 2.167242 1.091736 2.211470 3.488150 3.828258 10 C 3.658741 2.458644 1.339974 2.498426 3.771449 11 C 4.203838 3.774699 2.490613 1.341375 2.460887 12 H 3.411206 3.837221 3.481596 2.192005 1.090433 13 H 2.164655 3.387841 3.953042 3.454760 2.156125 14 H 4.901819 4.232253 2.778972 2.138099 3.466968 15 S 3.136534 2.944580 3.041486 2.729283 2.325934 16 O 4.402782 4.025203 3.641391 3.051286 2.996194 17 O 2.482509 1.917565 2.498648 2.946039 2.871292 18 H 4.575643 3.467713 2.135776 2.789121 4.232379 19 H 4.855084 4.645600 3.488878 2.134575 2.729074 6 7 8 9 10 6 C 0.000000 7 H 4.831335 0.000000 8 H 2.170885 4.681727 0.000000 9 H 3.397360 2.505360 2.513255 0.000000 10 C 4.184096 1.080625 4.507255 2.688187 0.000000 11 C 3.660640 4.056564 5.277135 4.668973 2.975998 12 H 2.155542 5.604572 4.306603 4.908677 4.664094 13 H 1.090419 5.889207 2.494200 4.296921 5.262065 14 H 4.574415 3.774847 5.958616 4.965526 2.745502 15 S 2.835636 4.738647 3.940210 3.630306 4.104014 16 O 3.939275 5.195526 5.296404 4.694268 4.450850 17 O 2.896957 3.790871 3.155254 2.297414 3.440100 18 H 4.886054 1.803822 5.483229 3.767752 1.081563 19 H 4.031661 5.136578 5.909031 5.607507 4.056022 11 12 13 14 15 11 C 0.000000 12 H 2.668807 0.000000 13 H 4.514057 2.493310 0.000000 14 H 1.079602 3.747695 5.488511 0.000000 15 S 3.635451 2.797099 3.526336 4.379868 0.000000 16 O 3.442214 3.117124 4.619891 4.061254 1.426301 17 O 4.086199 3.717590 3.738503 4.647665 1.471483 18 H 2.746719 4.959260 5.947056 2.141753 4.681051 19 H 1.080033 2.483689 4.696551 1.800981 4.032089 16 17 18 19 16 O 0.000000 17 O 2.633774 0.000000 18 H 4.730098 4.266631 0.000000 19 H 3.650772 4.776787 3.774708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395791 -2.056379 0.575402 2 6 0 0.903560 -1.390882 -0.537885 3 6 0 1.418886 -0.003007 -0.391122 4 6 0 0.776069 0.799894 0.682790 5 6 0 -0.269285 0.095620 1.457340 6 6 0 -0.215275 -1.284672 1.584943 7 1 0 2.858565 -0.141493 -1.962795 8 1 0 0.333012 -3.138757 0.597781 9 1 0 1.195377 -1.939450 -1.435550 10 6 0 2.403308 0.448445 -1.180194 11 6 0 1.116935 2.067226 0.960217 12 1 0 -0.819643 0.696371 2.182080 13 1 0 -0.744265 -1.786633 2.395632 14 1 0 1.879442 2.613104 0.425296 15 16 0 -1.619627 0.123633 -0.436270 16 8 0 -1.883829 1.511504 -0.632085 17 8 0 -0.796025 -0.815437 -1.214147 18 1 0 2.822553 1.442220 -1.100050 19 1 0 0.647880 2.650500 1.738837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950425 1.1017953 0.9366431 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5532112270 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001887 -0.000021 0.000183 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953573931889E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006216 0.000009442 0.000049251 2 6 0.000000184 -0.000008866 -0.000042803 3 6 -0.000014492 -0.000017120 0.000019415 4 6 0.000026360 0.000007927 0.000003411 5 6 -0.000001855 0.000095851 -0.000037058 6 6 -0.000003467 -0.000054813 -0.000007520 7 1 0.000000433 -0.000000361 -0.000000627 8 1 -0.000010086 -0.000003728 -0.000004568 9 1 -0.000007543 0.000004791 0.000004772 10 6 -0.000002064 0.000002605 -0.000002432 11 6 -0.000004633 0.000004388 -0.000005774 12 1 -0.000002077 -0.000002153 0.000001748 13 1 -0.000006189 -0.000002614 -0.000004118 14 1 -0.000001154 0.000000743 -0.000000426 15 16 -0.000112580 -0.000042197 0.000018552 16 8 0.000049694 -0.000006617 0.000045863 17 8 0.000081867 0.000011573 -0.000037618 18 1 0.000000002 0.000001202 -0.000000244 19 1 0.000001384 -0.000000053 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112580 RMS 0.000028967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128171 RMS 0.000031981 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06733 0.00168 0.00996 0.01083 0.01343 Eigenvalues --- 0.01684 0.01815 0.01928 0.01987 0.02134 Eigenvalues --- 0.02396 0.02889 0.03949 0.04269 0.04451 Eigenvalues --- 0.04576 0.06660 0.07844 0.08106 0.08538 Eigenvalues --- 0.08596 0.10192 0.10446 0.10684 0.10804 Eigenvalues --- 0.10914 0.13732 0.14581 0.14874 0.15700 Eigenvalues --- 0.17929 0.19454 0.26029 0.26386 0.26848 Eigenvalues --- 0.26903 0.27277 0.27933 0.28002 0.28064 Eigenvalues --- 0.30974 0.36946 0.37424 0.39252 0.45781 Eigenvalues --- 0.50298 0.57493 0.60938 0.72354 0.75611 Eigenvalues --- 0.77216 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.76004 0.20328 -0.19452 0.18874 0.18085 D37 D11 D30 D4 R2 1 -0.16641 -0.16532 0.16410 0.14656 -0.14105 RFO step: Lambda0=6.762524474D-08 Lambda=-9.01636191D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128401 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00002 0.00000 -0.00010 -0.00010 2.63207 R2 2.66452 0.00001 0.00000 0.00011 0.00011 2.66463 R3 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81138 0.00001 0.00000 -0.00004 -0.00004 2.81133 R5 2.06308 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R6 3.62367 -0.00004 0.00000 0.00066 0.00066 3.62433 R7 2.81001 -0.00003 0.00000 -0.00004 -0.00004 2.80997 R8 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R9 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62148 0.00008 0.00000 -0.00004 -0.00004 2.62145 R12 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69532 -0.00002 0.00000 0.00000 0.00000 2.69532 R19 2.78070 0.00004 0.00000 -0.00004 -0.00004 2.78066 A1 2.05868 -0.00003 0.00000 0.00000 0.00000 2.05868 A2 2.11120 0.00001 0.00000 0.00000 0.00000 2.11120 A3 2.10181 0.00002 0.00000 -0.00007 -0.00007 2.10174 A4 2.08650 0.00000 0.00000 -0.00009 -0.00009 2.08641 A5 2.11129 0.00004 0.00000 0.00016 0.00016 2.11145 A6 1.67312 -0.00006 0.00000 0.00026 0.00026 1.67339 A7 2.04573 -0.00003 0.00000 0.00004 0.00004 2.04577 A8 1.63269 0.00003 0.00000 -0.00018 -0.00018 1.63250 A9 1.66868 0.00002 0.00000 -0.00045 -0.00045 1.66823 A10 2.01000 0.00004 0.00000 0.00010 0.00010 2.01009 A11 2.10678 -0.00002 0.00000 -0.00005 -0.00005 2.10672 A12 2.16634 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A13 2.01144 -0.00003 0.00000 -0.00003 -0.00003 2.01141 A14 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A15 2.11887 0.00002 0.00000 0.00001 0.00001 2.11888 A16 2.08784 0.00000 0.00000 0.00015 0.00015 2.08799 A17 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A18 2.10213 0.00000 0.00000 0.00003 0.00003 2.10217 A19 2.08931 0.00001 0.00000 0.00002 0.00002 2.08933 A20 2.08358 -0.00001 0.00000 -0.00007 -0.00007 2.08351 A21 2.10312 0.00000 0.00000 0.00003 0.00003 2.10314 A22 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28113 0.00003 0.00000 0.00002 0.00002 2.28115 A29 2.09574 -0.00011 0.00000 0.00027 0.00027 2.09601 D1 0.53196 0.00000 0.00000 0.00003 0.00003 0.53200 D2 -2.91679 0.00001 0.00000 0.00044 0.00044 -2.91635 D3 -1.16888 0.00000 0.00000 0.00011 0.00011 -1.16877 D4 -2.77134 -0.00001 0.00000 -0.00046 -0.00046 -2.77179 D5 0.06309 -0.00001 0.00000 -0.00005 -0.00005 0.06305 D6 1.81101 -0.00001 0.00000 -0.00038 -0.00038 1.81063 D7 -0.02242 -0.00002 0.00000 0.00000 0.00000 -0.02242 D8 2.99137 -0.00001 0.00000 -0.00020 -0.00020 2.99117 D9 -3.00321 -0.00001 0.00000 0.00048 0.00048 -3.00273 D10 0.01058 0.00000 0.00000 0.00028 0.00028 0.01086 D11 -0.51167 0.00000 0.00000 -0.00055 -0.00055 -0.51221 D12 2.61763 0.00001 0.00000 -0.00051 -0.00051 2.61712 D13 2.92574 -0.00002 0.00000 -0.00096 -0.00096 2.92478 D14 -0.22815 -0.00001 0.00000 -0.00093 -0.00093 -0.22908 D15 1.21250 -0.00005 0.00000 -0.00036 -0.00036 1.21214 D16 -1.94138 -0.00004 0.00000 -0.00033 -0.00033 -1.94171 D17 1.12284 -0.00011 0.00000 -0.00263 -0.00263 1.12021 D18 -0.97508 -0.00010 0.00000 -0.00254 -0.00254 -0.97762 D19 -3.03114 -0.00007 0.00000 -0.00250 -0.00250 -3.03364 D20 0.01225 -0.00002 0.00000 0.00091 0.00091 0.01316 D21 3.13747 0.00000 0.00000 0.00114 0.00114 3.13861 D22 -3.11658 -0.00003 0.00000 0.00088 0.00088 -3.11570 D23 0.00864 -0.00001 0.00000 0.00111 0.00111 0.00975 D24 0.02158 -0.00001 0.00000 0.00002 0.00002 0.02160 D25 -3.12215 -0.00001 0.00000 0.00006 0.00006 -3.12209 D26 -3.13346 0.00001 0.00000 0.00006 0.00006 -3.13340 D27 0.00600 0.00000 0.00000 0.00010 0.00010 0.00610 D28 0.47700 0.00001 0.00000 -0.00087 -0.00087 0.47613 D29 -3.03996 0.00001 0.00000 -0.00034 -0.00034 -3.04029 D30 -2.64858 -0.00001 0.00000 -0.00109 -0.00109 -2.64966 D31 0.11765 -0.00001 0.00000 -0.00056 -0.00056 0.11710 D32 0.00763 -0.00001 0.00000 -0.00007 -0.00007 0.00756 D33 3.13891 -0.00001 0.00000 -0.00012 -0.00012 3.13879 D34 3.13188 0.00001 0.00000 0.00017 0.00017 3.13205 D35 -0.02003 0.00001 0.00000 0.00012 0.00012 -0.01991 D36 -0.49190 0.00000 0.00000 0.00038 0.00038 -0.49152 D37 2.77895 0.00000 0.00000 0.00060 0.00060 2.77955 D38 3.04098 0.00000 0.00000 -0.00017 -0.00017 3.04081 D39 0.02864 0.00000 0.00000 0.00005 0.00005 0.02869 D40 1.84524 -0.00013 0.00000 -0.00130 -0.00130 1.84394 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008008 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-4.170056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524920 -2.036480 0.551802 2 6 0 0.982953 -1.330955 -0.558339 3 6 0 1.413520 0.084406 -0.401508 4 6 0 0.730180 0.836748 0.683901 5 6 0 -0.264116 0.062574 1.458927 6 6 0 -0.124879 -1.312923 1.572833 7 1 0 2.848302 0.048511 -1.983329 8 1 0 0.528176 -3.120843 0.563993 9 1 0 1.300894 -1.852156 -1.463378 10 6 0 2.363197 0.602351 -1.192331 11 6 0 0.994024 2.120329 0.970421 12 1 0 -0.845037 0.621805 2.192992 13 1 0 -0.616445 -1.853839 2.382027 14 1 0 1.717415 2.716921 0.435329 15 16 0 -1.628911 0.023265 -0.424596 16 8 0 -1.978709 1.394625 -0.601651 17 8 0 -0.753585 -0.853895 -1.218068 18 1 0 2.721565 1.619095 -1.105289 19 1 0 0.495416 2.666767 1.757359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392830 0.000000 3 C 2.489291 1.487693 0.000000 4 C 2.883578 2.511173 1.486971 0.000000 5 C 2.418983 2.750721 2.505225 1.479403 0.000000 6 C 1.410062 2.401981 2.866569 2.478388 1.387210 7 H 4.021465 2.722691 2.135895 3.495979 4.640740 8 H 1.084436 2.161053 3.462607 3.964556 3.400408 9 H 2.167271 1.091711 2.211454 3.488083 3.828226 10 C 3.658509 2.458594 1.339983 2.498386 3.771379 11 C 4.204089 3.774731 2.490612 1.341376 2.460876 12 H 3.411270 3.837270 3.481566 2.192000 1.090440 13 H 2.164669 3.387807 3.952925 3.454893 2.156128 14 H 4.902084 4.232270 2.778989 2.138100 3.466954 15 S 3.136063 2.945103 3.043132 2.730536 2.326342 16 O 4.401260 4.025184 3.641970 3.049910 2.993354 17 O 2.483047 1.917914 2.498704 2.945728 2.871549 18 H 4.575416 3.467667 2.135781 2.789065 4.232286 19 H 4.855386 4.645636 3.488869 2.134572 2.729061 6 7 8 9 10 6 C 0.000000 7 H 4.831106 0.000000 8 H 2.170901 4.681521 0.000000 9 H 3.397378 2.505465 2.513343 0.000000 10 C 4.183888 1.080621 4.507122 2.688226 0.000000 11 C 3.660883 4.056527 5.277507 4.668853 2.975968 12 H 2.155550 5.604558 4.306595 4.908619 4.664070 13 H 1.090424 5.888951 2.494134 4.296898 5.261860 14 H 4.574669 3.774814 5.959054 4.965385 2.745491 15 S 2.835001 4.740856 3.939002 3.630431 4.106298 16 O 3.936480 5.198182 5.294586 4.694674 4.452949 17 O 2.897431 3.791247 3.155583 2.297301 3.440297 18 H 4.885827 1.803815 5.483108 3.767773 1.081560 19 H 4.031966 5.136544 5.909453 5.607371 4.055995 11 12 13 14 15 11 C 0.000000 12 H 2.668783 0.000000 13 H 4.514450 2.493351 0.000000 14 H 1.079601 3.747672 5.488932 0.000000 15 S 3.636418 2.797226 3.525016 4.380999 0.000000 16 O 3.440232 3.113276 4.616342 4.060188 1.426301 17 O 4.085294 3.717712 3.738901 4.646535 1.471462 18 H 2.746671 4.959223 5.946844 2.141739 4.683658 19 H 1.080035 2.483639 4.697055 1.800988 4.032592 16 17 18 19 16 O 0.000000 17 O 2.633769 0.000000 18 H 4.732506 4.266739 0.000000 19 H 3.647543 4.775796 3.774667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394022 -2.055561 0.578090 2 6 0 0.903525 -1.391998 -0.535493 3 6 0 1.419886 -0.004411 -0.389875 4 6 0 0.776197 0.800695 0.681830 5 6 0 -0.270190 0.098184 1.456546 6 6 0 -0.217481 -1.281967 1.586004 7 1 0 2.861850 -0.146511 -1.959140 8 1 0 0.329873 -3.137842 0.601654 9 1 0 1.195485 -1.941796 -1.432328 10 6 0 2.405961 0.444972 -1.178079 11 6 0 1.116982 2.068520 0.957105 12 1 0 -0.820934 0.700362 2.179818 13 1 0 -0.747909 -1.782469 2.396663 14 1 0 1.880119 2.613224 0.421887 15 16 0 -1.620203 0.122892 -0.437847 16 8 0 -1.882831 1.511272 -0.632171 17 8 0 -0.794907 -0.815483 -1.214724 18 1 0 2.826063 1.438442 -1.098679 19 1 0 0.647188 2.653408 1.734070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955920 1.1015946 0.9363737 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5555641683 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000635 0.000366 0.000236 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) = 0.953544593580E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023117 0.000001019 0.000010396 2 6 0.000030091 0.000006470 0.000003285 3 6 -0.000005254 0.000003905 -0.000007946 4 6 -0.000004682 -0.000007462 -0.000003038 5 6 0.000001201 -0.000002109 0.000013417 6 6 0.000005877 -0.000020861 -0.000005321 7 1 -0.000000284 0.000000217 -0.000000174 8 1 0.000001548 -0.000000192 0.000003142 9 1 0.000003713 -0.000005883 0.000003139 10 6 -0.000001088 0.000000657 -0.000000782 11 6 -0.000001606 0.000000625 -0.000000759 12 1 0.000001414 0.000001476 0.000001302 13 1 0.000000663 -0.000000942 0.000000644 14 1 0.000000047 0.000000116 -0.000000097 15 16 0.000030099 0.000025771 0.000035424 16 8 -0.000024047 0.000007811 -0.000019416 17 8 -0.000013636 -0.000010786 -0.000032657 18 1 -0.000000137 0.000000000 -0.000000262 19 1 -0.000000805 0.000000168 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035424 RMS 0.000011678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056342 RMS 0.000010979 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06415 -0.00168 0.00902 0.01075 0.01309 Eigenvalues --- 0.01676 0.01806 0.01924 0.01986 0.02134 Eigenvalues --- 0.02452 0.02887 0.04071 0.04413 0.04566 Eigenvalues --- 0.04998 0.06663 0.07845 0.08319 0.08540 Eigenvalues --- 0.08596 0.10203 0.10447 0.10684 0.10805 Eigenvalues --- 0.10914 0.13737 0.14602 0.14876 0.15709 Eigenvalues --- 0.17931 0.19910 0.26032 0.26390 0.26848 Eigenvalues --- 0.26903 0.27277 0.27934 0.28010 0.28068 Eigenvalues --- 0.31211 0.36967 0.37424 0.39272 0.45788 Eigenvalues --- 0.50294 0.57507 0.61044 0.72329 0.75610 Eigenvalues --- 0.77214 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.76699 0.20129 -0.19224 0.18740 0.17677 D30 D11 D37 D4 R2 1 0.16372 -0.16368 -0.16246 0.14283 -0.13877 RFO step: Lambda0=4.419853837D-09 Lambda=-1.67737832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15224608 RMS(Int)= 0.00910945 Iteration 2 RMS(Cart)= 0.01660893 RMS(Int)= 0.00116761 Iteration 3 RMS(Cart)= 0.00015037 RMS(Int)= 0.00116476 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 0.00002 0.00000 0.00471 0.00511 2.63718 R2 2.66463 -0.00002 0.00000 -0.00675 -0.00551 2.65913 R3 2.04929 0.00000 0.00000 -0.00009 -0.00009 2.04919 R4 2.81133 -0.00001 0.00000 0.00089 0.00019 2.81152 R5 2.06303 0.00000 0.00000 -0.00007 -0.00007 2.06296 R6 3.62433 0.00002 0.00000 -0.03521 -0.03521 3.58912 R7 2.80997 0.00001 0.00000 0.00184 0.00060 2.81057 R8 2.53220 0.00000 0.00000 -0.00178 -0.00178 2.53043 R9 2.79567 0.00001 0.00000 0.00234 0.00199 2.79766 R10 2.53483 0.00000 0.00000 0.00081 0.00081 2.53564 R11 2.62145 0.00000 0.00000 0.00254 0.00333 2.62478 R12 2.06063 0.00000 0.00000 0.00038 0.00038 2.06102 R13 2.06060 0.00000 0.00000 0.00034 0.00034 2.06094 R14 2.04208 0.00000 0.00000 -0.00026 -0.00026 2.04182 R15 2.04385 0.00000 0.00000 -0.00060 -0.00060 2.04325 R16 2.04015 0.00000 0.00000 0.00024 0.00024 2.04039 R17 2.04097 0.00000 0.00000 0.00063 0.00063 2.04160 R18 2.69532 0.00002 0.00000 -0.00050 -0.00050 2.69482 R19 2.78066 0.00003 0.00000 0.00548 0.00548 2.78614 A1 2.05868 0.00001 0.00000 0.00036 -0.00100 2.05768 A2 2.11120 0.00000 0.00000 -0.00016 0.00051 2.11171 A3 2.10174 -0.00001 0.00000 0.00005 0.00077 2.10251 A4 2.08641 0.00000 0.00000 -0.02135 -0.02414 2.06227 A5 2.11145 -0.00001 0.00000 -0.00329 -0.00214 2.10931 A6 1.67339 0.00002 0.00000 0.04502 0.04534 1.71873 A7 2.04577 0.00001 0.00000 0.01511 0.01618 2.06195 A8 1.63250 -0.00002 0.00000 0.00848 0.00894 1.64145 A9 1.66823 0.00000 0.00000 -0.02242 -0.02257 1.64565 A10 2.01009 -0.00001 0.00000 -0.00649 -0.01213 1.99796 A11 2.10672 0.00001 0.00000 0.00186 0.00436 2.11109 A12 2.16630 0.00001 0.00000 0.00421 0.00670 2.17299 A13 2.01141 0.00001 0.00000 0.00300 -0.00225 2.00916 A14 2.15278 0.00000 0.00000 -0.00429 -0.00180 2.15098 A15 2.11888 -0.00001 0.00000 0.00165 0.00414 2.12301 A16 2.08799 0.00000 0.00000 0.01446 0.01173 2.09971 A17 2.02900 0.00000 0.00000 -0.00348 -0.00217 2.02684 A18 2.10217 0.00000 0.00000 -0.00370 -0.00253 2.09964 A19 2.08933 -0.00001 0.00000 0.00041 -0.00056 2.08876 A20 2.08351 0.00000 0.00000 0.00191 0.00245 2.08596 A21 2.10314 0.00000 0.00000 -0.00245 -0.00198 2.10117 A22 2.15562 0.00000 0.00000 -0.00016 -0.00017 2.15545 A23 2.15400 0.00000 0.00000 0.00062 0.00062 2.15462 A24 1.97357 0.00000 0.00000 -0.00045 -0.00045 1.97312 A25 2.15883 0.00000 0.00000 0.00002 0.00002 2.15884 A26 2.15193 0.00000 0.00000 0.00037 0.00037 2.15230 A27 1.97239 0.00000 0.00000 -0.00041 -0.00042 1.97197 A28 2.28115 -0.00001 0.00000 0.00660 0.00660 2.28775 A29 2.09601 0.00000 0.00000 0.00254 0.00254 2.09855 D1 0.53200 -0.00001 0.00000 0.03387 0.03294 0.56494 D2 -2.91635 0.00000 0.00000 0.00046 0.00023 -2.91612 D3 -1.16877 0.00001 0.00000 0.00147 0.00149 -1.16728 D4 -2.77179 0.00000 0.00000 0.03561 0.03496 -2.73683 D5 0.06305 0.00000 0.00000 0.00220 0.00225 0.06530 D6 1.81063 0.00001 0.00000 0.00321 0.00351 1.81414 D7 -0.02242 0.00001 0.00000 0.03597 0.03597 0.01356 D8 2.99117 0.00001 0.00000 0.03468 0.03502 3.02618 D9 -3.00273 0.00000 0.00000 0.03426 0.03399 -2.96874 D10 0.01086 0.00000 0.00000 0.03297 0.03303 0.04389 D11 -0.51221 0.00001 0.00000 -0.15994 -0.15942 -0.67163 D12 2.61712 0.00000 0.00000 -0.19664 -0.19623 2.42088 D13 2.92478 0.00001 0.00000 -0.12488 -0.12468 2.80010 D14 -0.22908 0.00000 0.00000 -0.16158 -0.16149 -0.39057 D15 1.21214 0.00001 0.00000 -0.10602 -0.10602 1.10612 D16 -1.94171 0.00001 0.00000 -0.14272 -0.14284 -2.08455 D17 1.12021 0.00003 0.00000 -0.12466 -0.12554 0.99467 D18 -0.97762 0.00003 0.00000 -0.11025 -0.10930 -1.08692 D19 -3.03364 0.00002 0.00000 -0.12403 -0.12411 3.12543 D20 0.01316 0.00001 0.00000 0.20645 0.20613 0.21929 D21 3.13861 0.00000 0.00000 0.23140 0.23113 -2.91345 D22 -3.11570 0.00001 0.00000 0.24459 0.24447 -2.87123 D23 0.00975 0.00000 0.00000 0.26953 0.26947 0.27922 D24 0.02160 0.00000 0.00000 0.03496 0.03527 0.05687 D25 -3.12209 0.00000 0.00000 0.03746 0.03776 -3.08433 D26 -3.13340 0.00000 0.00000 -0.00523 -0.00554 -3.13893 D27 0.00610 0.00000 0.00000 -0.00274 -0.00304 0.00306 D28 0.47613 -0.00001 0.00000 -0.14564 -0.14577 0.33036 D29 -3.04029 0.00000 0.00000 -0.12621 -0.12606 3.11683 D30 -2.64966 0.00000 0.00000 -0.17000 -0.17027 -2.81993 D31 0.11710 0.00000 0.00000 -0.15056 -0.15056 -0.03346 D32 0.00756 0.00000 0.00000 -0.00194 -0.00198 0.00558 D33 3.13879 0.00000 0.00000 -0.00544 -0.00548 3.13331 D34 3.13205 0.00000 0.00000 0.02450 0.02455 -3.12659 D35 -0.01991 0.00000 0.00000 0.02100 0.02104 0.00114 D36 -0.49152 0.00000 0.00000 0.01791 0.01859 -0.47292 D37 2.77955 0.00001 0.00000 0.01888 0.01923 2.79878 D38 3.04081 0.00000 0.00000 -0.00262 -0.00219 3.03862 D39 0.02869 0.00000 0.00000 -0.00165 -0.00155 0.02714 D40 1.84394 0.00006 0.00000 0.21877 0.21877 2.06271 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.456289 0.001800 NO RMS Displacement 0.162839 0.001200 NO Predicted change in Energy=-4.761824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504384 -2.038483 0.483172 2 6 0 0.923316 -1.301858 -0.625608 3 6 0 1.445524 0.072694 -0.398819 4 6 0 0.721894 0.841743 0.648535 5 6 0 -0.194995 0.043544 1.493489 6 6 0 -0.058958 -1.336897 1.565064 7 1 0 3.031135 -0.052191 -1.822808 8 1 0 0.472084 -3.121993 0.453907 9 1 0 1.169875 -1.797589 -1.566463 10 6 0 2.519044 0.519896 -1.062597 11 6 0 0.868243 2.164056 0.823206 12 1 0 -0.716203 0.586765 2.282636 13 1 0 -0.493652 -1.891678 2.397335 14 1 0 1.516637 2.780005 0.218220 15 16 0 -1.653561 0.064291 -0.317860 16 8 0 -2.169300 1.390303 -0.414200 17 8 0 -0.777269 -0.702461 -1.222265 18 1 0 2.963023 1.491012 -0.892603 19 1 0 0.337658 2.725148 1.578751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395533 0.000000 3 C 2.474008 1.487793 0.000000 4 C 2.893156 2.501806 1.487288 0.000000 5 C 2.417583 2.747962 2.504591 1.480457 0.000000 6 C 1.407149 2.401069 2.847323 2.489222 1.388973 7 H 3.955675 2.727243 2.134831 3.498463 4.627624 8 H 1.084386 2.163759 3.446846 3.976365 3.397992 9 H 2.168390 1.091673 2.222011 3.474619 3.823081 10 C 3.604658 2.460914 1.339043 2.502260 3.758522 11 C 4.231944 3.756948 2.490059 1.341805 2.465020 12 H 3.408787 3.835727 3.482461 2.191672 1.090642 13 H 2.163711 3.390261 3.929076 3.465176 2.156669 14 H 4.930789 4.210188 2.777648 2.138609 3.470477 15 S 3.117698 2.932809 3.100153 2.679764 2.325689 16 O 4.439644 4.105691 3.847503 3.128790 3.057927 17 O 2.517163 1.899281 2.493940 2.851657 2.875915 18 H 4.516082 3.468691 2.135007 2.796303 4.214459 19 H 4.890836 4.628064 3.489078 2.135453 2.735322 6 7 8 9 10 6 C 0.000000 7 H 4.762018 0.000000 8 H 2.168696 4.599550 0.000000 9 H 3.395399 2.564452 2.514529 0.000000 10 C 4.122909 1.080482 4.444456 2.728530 0.000000 11 C 3.696854 4.073235 5.313722 4.636393 2.997442 12 H 2.155772 5.595130 4.302459 4.904896 4.654233 13 H 1.090604 5.798055 2.494640 4.299753 5.182968 14 H 4.609270 3.805368 5.998351 4.925414 2.784493 15 S 2.837515 4.921871 3.907223 3.605191 4.262962 16 O 3.976009 5.577588 5.300126 4.758199 4.812338 17 O 2.947488 3.909916 3.197588 2.260343 3.519280 18 H 4.813477 1.803163 5.412733 3.805833 1.081240 19 H 4.081385 5.151606 5.955871 5.571366 4.074102 11 12 13 14 15 11 C 0.000000 12 H 2.669879 0.000000 13 H 4.558687 2.491057 0.000000 14 H 1.079730 3.749359 5.533031 0.000000 15 S 3.474269 2.813219 3.541679 4.208639 0.000000 16 O 3.369946 3.167032 4.635076 3.989657 1.426035 17 O 3.886976 3.734992 3.820495 4.411867 1.474363 18 H 2.790177 4.943330 5.849349 2.233262 4.866077 19 H 1.080368 2.485712 4.761958 1.801125 3.826519 16 17 18 19 16 O 0.000000 17 O 2.640148 0.000000 18 H 5.155555 4.348538 0.000000 19 H 3.469655 4.564785 3.810935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722172 -1.973302 0.519980 2 6 0 1.117204 -1.203829 -0.575179 3 6 0 1.466456 0.223331 -0.341160 4 6 0 0.601958 0.914320 0.652421 5 6 0 -0.265037 0.024468 1.457551 6 6 0 0.022353 -1.330732 1.557971 7 1 0 3.134339 0.267175 -1.672981 8 1 0 0.814648 -3.053645 0.505790 9 1 0 1.471443 -1.676748 -1.493118 10 6 0 2.518321 0.784012 -0.951287 11 6 0 0.587271 2.246233 0.814390 12 1 0 -0.888471 0.511851 2.208076 13 1 0 -0.393219 -1.923875 2.373384 14 1 0 1.194968 2.926590 0.236779 15 16 0 -1.611251 -0.137815 -0.431947 16 8 0 -2.267699 1.119773 -0.577287 17 8 0 -0.603707 -0.807805 -1.274392 18 1 0 2.838946 1.800945 -0.772043 19 1 0 -0.045581 2.749995 1.530572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3542490 1.0752740 0.9056563 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1483110468 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996021 -0.004572 0.012128 -0.088166 Ang= -10.23 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) = 0.105634842390E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000939242 -0.000695542 -0.001788658 2 6 -0.000098664 -0.000624220 -0.000626522 3 6 0.000555736 0.000628890 0.000368535 4 6 0.000247418 0.000422667 0.001198458 5 6 0.000259326 0.000533425 -0.000837393 6 6 -0.000619779 0.002036832 0.000780458 7 1 0.000027216 -0.000065194 0.000046665 8 1 0.000239275 0.000082350 -0.000049219 9 1 0.000861516 0.000738042 -0.000094337 10 6 -0.000822718 0.000482907 -0.000245964 11 6 0.000638630 -0.000471691 0.000072711 12 1 -0.000082768 -0.000211385 -0.000284100 13 1 0.000007558 0.000100201 -0.000056233 14 1 0.000043538 -0.000128982 0.000061075 15 16 -0.002404472 0.000624986 -0.002967945 16 8 0.002258672 -0.001242542 0.001541024 17 8 -0.000125586 -0.002234940 0.002853393 18 1 -0.000140012 0.000030892 0.000000842 19 1 0.000094357 -0.000006696 0.000027211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967945 RMS 0.000976888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004322407 RMS 0.000917151 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.06412 0.00211 0.00999 0.01096 0.01324 Eigenvalues --- 0.01676 0.01806 0.01924 0.01988 0.02131 Eigenvalues --- 0.02452 0.02887 0.04074 0.04413 0.04567 Eigenvalues --- 0.05025 0.06665 0.07832 0.08349 0.08541 Eigenvalues --- 0.08595 0.10205 0.10456 0.10684 0.10806 Eigenvalues --- 0.10921 0.13705 0.14588 0.14852 0.15666 Eigenvalues --- 0.17909 0.20053 0.26021 0.26395 0.26848 Eigenvalues --- 0.26902 0.27263 0.27934 0.28012 0.28069 Eigenvalues --- 0.31231 0.36965 0.37412 0.39215 0.45781 Eigenvalues --- 0.50293 0.57465 0.61077 0.72326 0.75600 Eigenvalues --- 0.77224 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.76755 0.19714 -0.19374 0.18595 0.17694 D11 D37 D30 D4 D12 1 -0.16762 -0.16377 0.15902 0.14141 -0.13955 RFO step: Lambda0=8.451939596D-06 Lambda=-1.57533339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09576282 RMS(Int)= 0.00247562 Iteration 2 RMS(Cart)= 0.00364128 RMS(Int)= 0.00041924 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00041922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 -0.00091 0.00000 -0.00421 -0.00411 2.63306 R2 2.65913 0.00200 0.00000 0.00495 0.00540 2.66453 R3 2.04919 -0.00009 0.00000 -0.00034 -0.00034 2.04885 R4 2.81152 0.00144 0.00000 0.00133 0.00102 2.81254 R5 2.06296 -0.00006 0.00000 -0.00019 -0.00019 2.06277 R6 3.58912 -0.00111 0.00000 0.02483 0.02483 3.61395 R7 2.81057 -0.00041 0.00000 -0.00005 -0.00050 2.81006 R8 2.53043 -0.00050 0.00000 0.00097 0.00097 2.53140 R9 2.79766 -0.00107 0.00000 -0.00258 -0.00266 2.79500 R10 2.53564 -0.00049 0.00000 -0.00061 -0.00061 2.53503 R11 2.62478 -0.00025 0.00000 -0.00376 -0.00343 2.62135 R12 2.06102 -0.00027 0.00000 -0.00048 -0.00048 2.06054 R13 2.06094 -0.00010 0.00000 -0.00022 -0.00022 2.06072 R14 2.04182 0.00001 0.00000 0.00015 0.00015 2.04197 R15 2.04325 -0.00003 0.00000 0.00043 0.00043 2.04367 R16 2.04039 -0.00008 0.00000 -0.00020 -0.00020 2.04019 R17 2.04160 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R18 2.69482 -0.00208 0.00000 -0.00095 -0.00095 2.69386 R19 2.78614 -0.00111 0.00000 -0.00489 -0.00489 2.78125 A1 2.05768 -0.00093 0.00000 0.00076 0.00018 2.05786 A2 2.11171 0.00021 0.00000 0.00009 0.00037 2.11208 A3 2.10251 0.00074 0.00000 -0.00055 -0.00025 2.10225 A4 2.06227 -0.00032 0.00000 0.01696 0.01588 2.07815 A5 2.10931 0.00131 0.00000 0.00445 0.00494 2.11425 A6 1.71873 -0.00284 0.00000 -0.04326 -0.04312 1.67561 A7 2.06195 -0.00093 0.00000 -0.01464 -0.01428 2.04767 A8 1.64145 0.00233 0.00000 0.00489 0.00521 1.64666 A9 1.64565 0.00037 0.00000 0.01800 0.01801 1.66366 A10 1.99796 0.00104 0.00000 0.01300 0.01096 2.00892 A11 2.11109 -0.00006 0.00000 -0.00494 -0.00400 2.10709 A12 2.17299 -0.00098 0.00000 -0.00720 -0.00627 2.16673 A13 2.00916 -0.00028 0.00000 0.00404 0.00224 2.01140 A14 2.15098 -0.00044 0.00000 -0.00133 -0.00046 2.15051 A15 2.12301 0.00072 0.00000 -0.00261 -0.00174 2.12127 A16 2.09971 -0.00009 0.00000 -0.00367 -0.00450 2.09521 A17 2.02684 0.00018 0.00000 0.00097 0.00138 2.02822 A18 2.09964 -0.00015 0.00000 0.00031 0.00071 2.10034 A19 2.08876 0.00091 0.00000 0.00312 0.00278 2.09154 A20 2.08596 -0.00040 0.00000 -0.00329 -0.00311 2.08285 A21 2.10117 -0.00044 0.00000 0.00052 0.00068 2.10185 A22 2.15545 0.00002 0.00000 0.00036 0.00036 2.15581 A23 2.15462 -0.00012 0.00000 -0.00078 -0.00078 2.15384 A24 1.97312 0.00010 0.00000 0.00041 0.00041 1.97353 A25 2.15884 -0.00013 0.00000 -0.00025 -0.00025 2.15859 A26 2.15230 0.00010 0.00000 -0.00014 -0.00014 2.15216 A27 1.97197 0.00004 0.00000 0.00042 0.00042 1.97239 A28 2.28775 0.00115 0.00000 -0.00028 -0.00028 2.28747 A29 2.09855 -0.00082 0.00000 0.00106 0.00106 2.09961 D1 0.56494 -0.00027 0.00000 -0.02604 -0.02638 0.53855 D2 -2.91612 -0.00025 0.00000 -0.00644 -0.00646 -2.92258 D3 -1.16728 -0.00128 0.00000 -0.01124 -0.01115 -1.17843 D4 -2.73683 -0.00002 0.00000 -0.02401 -0.02428 -2.76111 D5 0.06530 0.00000 0.00000 -0.00441 -0.00436 0.06094 D6 1.81414 -0.00103 0.00000 -0.00921 -0.00904 1.80509 D7 0.01356 -0.00073 0.00000 -0.02131 -0.02126 -0.00771 D8 3.02618 -0.00020 0.00000 -0.01824 -0.01815 3.00804 D9 -2.96874 -0.00093 0.00000 -0.02339 -0.02342 -2.99216 D10 0.04389 -0.00040 0.00000 -0.02032 -0.02030 0.02359 D11 -0.67163 0.00070 0.00000 0.09939 0.09954 -0.57209 D12 2.42088 0.00071 0.00000 0.11764 0.11777 2.53866 D13 2.80010 0.00025 0.00000 0.07678 0.07686 2.87696 D14 -0.39057 0.00026 0.00000 0.09503 0.09510 -0.29547 D15 1.10612 -0.00131 0.00000 0.05556 0.05560 1.16172 D16 -2.08455 -0.00130 0.00000 0.07380 0.07384 -2.01072 D17 0.99467 -0.00101 0.00000 0.09784 0.09746 1.09213 D18 -1.08692 -0.00070 0.00000 0.08655 0.08702 -0.99990 D19 3.12543 -0.00010 0.00000 0.09854 0.09845 -3.05930 D20 0.21929 -0.00113 0.00000 -0.12017 -0.12021 0.09908 D21 -2.91345 -0.00085 0.00000 -0.13180 -0.13189 -3.04534 D22 -2.87123 -0.00118 0.00000 -0.13926 -0.13925 -3.01049 D23 0.27922 -0.00090 0.00000 -0.15089 -0.15093 0.12829 D24 0.05687 -0.00010 0.00000 -0.01908 -0.01894 0.03792 D25 -3.08433 -0.00012 0.00000 -0.02110 -0.02096 -3.10529 D26 -3.13893 -0.00003 0.00000 0.00166 0.00152 -3.13741 D27 0.00306 -0.00004 0.00000 -0.00035 -0.00049 0.00256 D28 0.33036 0.00059 0.00000 0.07835 0.07820 0.40856 D29 3.11683 0.00039 0.00000 0.07128 0.07124 -3.09511 D30 -2.81993 0.00031 0.00000 0.08979 0.08967 -2.73026 D31 -0.03346 0.00011 0.00000 0.08272 0.08271 0.04925 D32 0.00558 -0.00023 0.00000 -0.00023 -0.00023 0.00535 D33 3.13331 -0.00008 0.00000 0.00254 0.00254 3.13585 D34 -3.12659 0.00007 0.00000 -0.01264 -0.01265 -3.13924 D35 0.00114 0.00023 0.00000 -0.00987 -0.00987 -0.00874 D36 -0.47292 0.00017 0.00000 -0.00420 -0.00402 -0.47694 D37 2.79878 -0.00037 0.00000 -0.00701 -0.00689 2.79189 D38 3.03862 0.00031 0.00000 0.00307 0.00315 3.04177 D39 0.02714 -0.00023 0.00000 0.00026 0.00028 0.02741 D40 2.06271 -0.00432 0.00000 -0.18235 -0.18235 1.88036 Item Value Threshold Converged? Maximum Force 0.004322 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.261540 0.001800 NO RMS Displacement 0.095877 0.001200 NO Predicted change in Energy=-9.529248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511975 -2.039323 0.519116 2 6 0 0.959193 -1.320783 -0.587744 3 6 0 1.425338 0.080176 -0.400247 4 6 0 0.726402 0.839673 0.670215 5 6 0 -0.234041 0.055009 1.476095 6 6 0 -0.101643 -1.322818 1.567074 7 1 0 2.928484 0.011789 -1.915680 8 1 0 0.498326 -3.123424 0.513047 9 1 0 1.253679 -1.827827 -1.508458 10 6 0 2.430032 0.571679 -1.137423 11 6 0 0.940325 2.142809 0.906113 12 1 0 -0.788531 0.606435 2.235975 13 1 0 -0.571925 -1.870024 2.384730 14 1 0 1.630839 2.748468 0.338708 15 16 0 -1.646574 0.032007 -0.379301 16 8 0 -2.031302 1.398005 -0.514112 17 8 0 -0.776069 -0.813878 -1.211661 18 1 0 2.824622 1.571146 -1.015221 19 1 0 0.429747 2.697190 1.679869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393356 0.000000 3 C 2.484298 1.488332 0.000000 4 C 2.890921 2.510820 1.487022 0.000000 5 C 2.420449 2.752461 2.504961 1.479051 0.000000 6 C 1.410008 2.401794 2.858394 2.483220 1.387160 7 H 3.996849 2.723466 2.135571 3.495913 4.637625 8 H 1.084204 2.161864 3.457819 3.972764 3.400920 9 H 2.169311 1.091572 2.213159 3.484277 3.829613 10 C 3.638735 2.459050 1.339557 2.498345 3.767586 11 C 4.221786 3.772060 2.489230 1.341483 2.462301 12 H 3.411591 3.839544 3.482503 2.191124 1.090389 13 H 2.164259 3.388449 3.943150 3.459432 2.155350 14 H 4.920096 4.227082 2.776340 2.138084 3.467874 15 S 3.123603 2.943384 3.072361 2.717503 2.332011 16 O 4.398982 4.042313 3.701081 3.052753 2.999119 17 O 2.481201 1.912422 2.510760 2.921148 2.876246 18 H 4.553900 3.467825 2.135223 2.788955 4.226197 19 H 4.877362 4.643973 3.488100 2.134894 2.731897 6 7 8 9 10 6 C 0.000000 7 H 4.805457 0.000000 8 H 2.170971 4.651230 0.000000 9 H 3.398651 2.520910 2.517065 0.000000 10 C 4.160865 1.080563 4.484342 2.697980 0.000000 11 C 3.678741 4.056666 5.299347 4.657713 2.977200 12 H 2.154359 5.604109 4.305384 4.910909 4.662635 13 H 1.090486 5.855562 2.493921 4.300177 5.232515 14 H 4.591922 3.775654 5.982650 4.949419 2.748833 15 S 2.830325 4.826181 3.918370 3.625664 4.181472 16 O 3.931641 5.337178 5.281799 4.710182 4.579829 17 O 2.904347 3.860192 3.151619 2.288243 3.493474 18 H 4.858631 1.803665 5.457677 3.776792 1.081466 19 H 4.056546 5.136442 5.936811 5.596433 4.056608 11 12 13 14 15 11 C 0.000000 12 H 2.667943 0.000000 13 H 4.536081 2.490360 0.000000 14 H 1.079621 3.747169 5.510793 0.000000 15 S 3.577684 2.811739 3.523132 4.316959 0.000000 16 O 3.376736 3.119943 4.605766 3.995289 1.425532 17 O 4.021564 3.728758 3.753817 4.570247 1.471775 18 H 2.751163 4.955382 5.910824 2.155070 4.771261 19 H 1.080150 2.482884 4.728595 1.801100 3.956576 16 17 18 19 16 O 0.000000 17 O 2.637160 0.000000 18 H 4.884781 4.323413 0.000000 19 H 3.543755 4.705585 3.777156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504858 -2.026534 0.572185 2 6 0 0.989308 -1.331785 -0.534194 3 6 0 1.446127 0.074199 -0.361982 4 6 0 0.708783 0.855657 0.666065 5 6 0 -0.277916 0.086764 1.455254 6 6 0 -0.146356 -1.288342 1.581698 7 1 0 3.001555 -0.024225 -1.821989 8 1 0 0.493342 -3.110531 0.589966 9 1 0 1.316759 -1.858537 -1.432436 10 6 0 2.475159 0.551654 -1.074402 11 6 0 0.912012 2.164283 0.880008 12 1 0 -0.859656 0.653628 2.182709 13 1 0 -0.644027 -1.818325 2.394472 14 1 0 1.620910 2.758861 0.323660 15 16 0 -1.624544 0.018683 -0.447436 16 8 0 -2.006722 1.380341 -0.626235 17 8 0 -0.723924 -0.843381 -1.229647 18 1 0 2.863463 1.554606 -0.960925 19 1 0 0.373666 2.734523 1.622796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3160142 1.0964898 0.9233125 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4762563950 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998376 0.007945 -0.003707 0.056285 Ang= 6.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964083072859E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260426 0.000115375 -0.000039431 2 6 -0.000033723 0.000103711 0.000190034 3 6 -0.000126580 -0.000224950 0.000287223 4 6 -0.000161606 -0.000207397 -0.000087367 5 6 0.000104052 -0.000312233 -0.000303343 6 6 0.000235391 0.000142615 0.000294186 7 1 0.000011238 0.000003654 0.000004677 8 1 -0.000014553 -0.000022570 -0.000023054 9 1 0.000037304 0.000022039 0.000034366 10 6 -0.000194153 0.000111916 -0.000405906 11 6 0.000289325 0.000012130 0.000350590 12 1 -0.000172311 0.000044894 -0.000145908 13 1 -0.000082038 -0.000010687 -0.000021484 14 1 -0.000000306 0.000024230 0.000003736 15 16 -0.000040478 -0.000114890 -0.000452169 16 8 0.000039350 0.000196524 -0.000043634 17 8 -0.000153039 0.000115587 0.000378174 18 1 0.000020030 -0.000004218 -0.000015012 19 1 -0.000018327 0.000004272 -0.000005676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452169 RMS 0.000170063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927734 RMS 0.000174286 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05270 0.00194 0.01033 0.01131 0.01321 Eigenvalues --- 0.01673 0.01806 0.01924 0.01991 0.02134 Eigenvalues --- 0.02462 0.02888 0.04064 0.04412 0.04565 Eigenvalues --- 0.05022 0.06673 0.07844 0.08357 0.08541 Eigenvalues --- 0.08596 0.10206 0.10454 0.10684 0.10805 Eigenvalues --- 0.10919 0.13734 0.14623 0.14871 0.15721 Eigenvalues --- 0.17950 0.20209 0.26031 0.26397 0.26848 Eigenvalues --- 0.26903 0.27276 0.27934 0.28014 0.28071 Eigenvalues --- 0.31241 0.36998 0.37447 0.39294 0.45804 Eigenvalues --- 0.50295 0.57517 0.61168 0.72345 0.75609 Eigenvalues --- 0.77230 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 0.77604 -0.19947 0.19432 -0.18604 -0.17281 D11 D37 D30 D4 R2 1 0.16556 0.16155 -0.16060 -0.13936 0.13712 RFO step: Lambda0=4.781928625D-07 Lambda=-2.38026784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07313609 RMS(Int)= 0.00108742 Iteration 2 RMS(Cart)= 0.00190207 RMS(Int)= 0.00023256 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00023256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00013 0.00000 -0.00189 -0.00177 2.63130 R2 2.66453 -0.00013 0.00000 0.00034 0.00056 2.66509 R3 2.04885 0.00002 0.00000 0.00064 0.00064 2.04949 R4 2.81254 -0.00028 0.00000 -0.00183 -0.00190 2.81064 R5 2.06277 -0.00003 0.00000 0.00023 0.00023 2.06300 R6 3.61395 0.00023 0.00000 0.01446 0.01446 3.62842 R7 2.81006 -0.00005 0.00000 -0.00004 -0.00026 2.80980 R8 2.53140 0.00015 0.00000 0.00106 0.00106 2.53245 R9 2.79500 -0.00012 0.00000 0.00056 0.00043 2.79543 R10 2.53503 0.00014 0.00000 0.00002 0.00002 2.53506 R11 2.62135 -0.00027 0.00000 -0.00067 -0.00059 2.62077 R12 2.06054 0.00001 0.00000 0.00021 0.00021 2.06075 R13 2.06072 0.00002 0.00000 -0.00012 -0.00012 2.06060 R14 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R15 2.04367 0.00000 0.00000 0.00008 0.00008 2.04376 R16 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R17 2.04119 0.00001 0.00000 -0.00021 -0.00021 2.04097 R18 2.69386 0.00018 0.00000 0.00180 0.00180 2.69566 R19 2.78125 -0.00023 0.00000 -0.00218 -0.00218 2.77907 A1 2.05786 0.00006 0.00000 0.00079 0.00059 2.05845 A2 2.11208 -0.00005 0.00000 -0.00108 -0.00099 2.11109 A3 2.10225 -0.00003 0.00000 -0.00064 -0.00053 2.10172 A4 2.07815 0.00005 0.00000 0.00837 0.00794 2.08609 A5 2.11425 -0.00012 0.00000 -0.00351 -0.00335 2.11090 A6 1.67561 0.00047 0.00000 0.00459 0.00468 1.68029 A7 2.04767 0.00005 0.00000 -0.00074 -0.00057 2.04710 A8 1.64666 -0.00025 0.00000 -0.01898 -0.01898 1.62767 A9 1.66366 -0.00017 0.00000 0.00073 0.00070 1.66436 A10 2.00892 -0.00011 0.00000 0.00125 0.00018 2.00910 A11 2.10709 -0.00008 0.00000 -0.00106 -0.00061 2.10648 A12 2.16673 0.00019 0.00000 0.00034 0.00080 2.16753 A13 2.01140 -0.00001 0.00000 0.00078 -0.00034 2.01106 A14 2.15051 0.00013 0.00000 0.00278 0.00329 2.15380 A15 2.12127 -0.00012 0.00000 -0.00360 -0.00309 2.11818 A16 2.09521 0.00008 0.00000 -0.00767 -0.00833 2.08688 A17 2.02822 -0.00005 0.00000 0.00075 0.00106 2.02927 A18 2.10034 -0.00004 0.00000 0.00200 0.00224 2.10258 A19 2.09154 -0.00015 0.00000 -0.00342 -0.00368 2.08786 A20 2.08285 0.00007 0.00000 0.00095 0.00109 2.08394 A21 2.10185 0.00007 0.00000 0.00193 0.00205 2.10389 A22 2.15581 -0.00001 0.00000 -0.00033 -0.00033 2.15548 A23 2.15384 0.00003 0.00000 0.00048 0.00048 2.15432 A24 1.97353 -0.00002 0.00000 -0.00014 -0.00014 1.97339 A25 2.15859 0.00003 0.00000 0.00048 0.00048 2.15907 A26 2.15216 -0.00002 0.00000 -0.00040 -0.00040 2.15176 A27 1.97239 -0.00001 0.00000 -0.00008 -0.00008 1.97231 A28 2.28747 -0.00019 0.00000 -0.00787 -0.00787 2.27959 A29 2.09961 0.00093 0.00000 -0.00084 -0.00084 2.09876 D1 0.53855 0.00010 0.00000 -0.00122 -0.00137 0.53718 D2 -2.92258 0.00003 0.00000 0.01353 0.01342 -2.90916 D3 -1.17843 0.00011 0.00000 0.01655 0.01648 -1.16195 D4 -2.76111 0.00002 0.00000 -0.00789 -0.00794 -2.76905 D5 0.06094 -0.00004 0.00000 0.00686 0.00685 0.06779 D6 1.80509 0.00003 0.00000 0.00989 0.00991 1.81500 D7 -0.00771 0.00001 0.00000 -0.01711 -0.01709 -0.02480 D8 3.00804 -0.00011 0.00000 -0.02187 -0.02175 2.98629 D9 -2.99216 0.00008 0.00000 -0.01044 -0.01051 -3.00267 D10 0.02359 -0.00003 0.00000 -0.01520 -0.01517 0.00842 D11 -0.57209 -0.00001 0.00000 0.05952 0.05958 -0.51252 D12 2.53866 0.00003 0.00000 0.07806 0.07812 2.61678 D13 2.87696 0.00009 0.00000 0.04592 0.04590 2.92286 D14 -0.29547 0.00012 0.00000 0.06446 0.06444 -0.23103 D15 1.16172 0.00040 0.00000 0.05532 0.05526 1.21698 D16 -2.01072 0.00043 0.00000 0.07386 0.07380 -1.93692 D17 1.09213 0.00031 0.00000 0.02427 0.02407 1.11620 D18 -0.99990 0.00024 0.00000 0.01821 0.01844 -0.98146 D19 -3.05930 0.00024 0.00000 0.02163 0.02161 -3.03770 D20 0.09908 -0.00009 0.00000 -0.09234 -0.09233 0.00674 D21 -3.04534 -0.00015 0.00000 -0.10811 -0.10811 3.12973 D22 -3.01049 -0.00012 0.00000 -0.11157 -0.11158 -3.12206 D23 0.12829 -0.00018 0.00000 -0.12733 -0.12736 0.00093 D24 0.03792 -0.00002 0.00000 -0.01586 -0.01585 0.02208 D25 -3.10529 -0.00001 0.00000 -0.01605 -0.01604 -3.12133 D26 -3.13741 0.00001 0.00000 0.00444 0.00443 -3.13298 D27 0.00256 0.00002 0.00000 0.00425 0.00424 0.00680 D28 0.40856 0.00020 0.00000 0.07694 0.07694 0.48550 D29 -3.09511 0.00016 0.00000 0.06304 0.06312 -3.03199 D30 -2.73026 0.00026 0.00000 0.09241 0.09236 -2.63791 D31 0.04925 0.00022 0.00000 0.07851 0.07854 0.12779 D32 0.00535 0.00003 0.00000 0.00381 0.00380 0.00915 D33 3.13585 0.00002 0.00000 0.00397 0.00396 3.13981 D34 -3.13924 -0.00003 0.00000 -0.01292 -0.01291 3.13103 D35 -0.00874 -0.00005 0.00000 -0.01276 -0.01275 -0.02149 D36 -0.47694 -0.00013 0.00000 -0.01954 -0.01932 -0.49626 D37 2.79189 -0.00001 0.00000 -0.01465 -0.01453 2.77736 D38 3.04177 -0.00009 0.00000 -0.00469 -0.00454 3.03723 D39 0.02741 0.00003 0.00000 0.00020 0.00025 0.02766 D40 1.88036 -0.00013 0.00000 -0.03061 -0.03061 1.84975 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.204076 0.001800 NO RMS Displacement 0.073216 0.001200 NO Predicted change in Energy=-1.312637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530521 -2.035952 0.556327 2 6 0 0.983695 -1.331572 -0.556022 3 6 0 1.412182 0.084379 -0.402313 4 6 0 0.729864 0.835754 0.684288 5 6 0 -0.266617 0.061756 1.456443 6 6 0 -0.122977 -1.312496 1.575402 7 1 0 2.842228 0.048377 -1.988462 8 1 0 0.538032 -3.120369 0.571036 9 1 0 1.297738 -1.854063 -1.461656 10 6 0 2.358905 0.602642 -1.196689 11 6 0 0.997544 2.117317 0.976783 12 1 0 -0.852739 0.621675 2.185926 13 1 0 -0.615083 -1.853132 2.384450 14 1 0 1.723139 2.714227 0.445066 15 16 0 -1.630115 0.027343 -0.430278 16 8 0 -1.981662 1.397760 -0.612558 17 8 0 -0.752005 -0.848884 -1.220138 18 1 0 2.716630 1.619759 -1.112019 19 1 0 0.499602 2.661785 1.765509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392422 0.000000 3 C 2.488397 1.487328 0.000000 4 C 2.881459 2.510001 1.486884 0.000000 5 C 2.417854 2.748574 2.504765 1.479280 0.000000 6 C 1.410305 2.401677 2.866936 2.477175 1.386850 7 H 4.020493 2.722184 2.135930 3.496518 4.640309 8 H 1.084543 2.160711 3.461496 3.962391 3.399608 9 H 2.166555 1.091692 2.211981 3.487502 3.825294 10 C 3.657626 2.458219 1.340117 2.499238 3.771608 11 C 4.200541 3.774192 2.491319 1.341496 2.460388 12 H 3.410569 3.834833 3.481025 2.192117 1.090501 13 H 2.165148 3.387402 3.953454 3.453917 2.156252 14 H 4.898869 4.232901 2.780441 2.138337 3.466643 15 S 3.146255 2.948638 3.042960 2.732268 2.328095 16 O 4.412226 4.030607 3.645182 3.057782 3.001175 17 O 2.491953 1.920076 2.494699 2.942920 2.868615 18 H 4.574568 3.467355 2.136039 2.790810 4.233690 19 H 4.850960 4.644432 3.489309 2.134584 2.728142 6 7 8 9 10 6 C 0.000000 7 H 4.831722 0.000000 8 H 2.171196 4.679883 0.000000 9 H 3.396387 2.506442 2.512473 0.000000 10 C 4.184731 1.080609 4.505690 2.689178 0.000000 11 C 3.657530 4.059071 5.273438 4.669900 2.978511 12 H 2.155530 5.604192 4.306392 4.904965 4.664451 13 H 1.090420 5.889915 2.494802 4.295511 5.263077 14 H 4.571684 3.779045 5.955071 4.968484 2.749245 15 S 2.844184 4.736057 3.951150 3.629842 4.102516 16 O 3.948084 5.194599 5.306906 4.695719 4.451285 17 O 2.902698 3.783372 3.167356 2.295683 3.432963 18 H 4.887097 1.803655 5.481586 3.768679 1.081510 19 H 4.027238 5.139075 5.904367 5.607539 4.058533 11 12 13 14 15 11 C 0.000000 12 H 2.668805 0.000000 13 H 4.510716 2.494105 0.000000 14 H 1.079589 3.747602 5.485368 0.000000 15 S 3.640386 2.793218 3.534002 4.385190 0.000000 16 O 3.452454 3.115813 4.627947 4.071512 1.426483 17 O 4.084818 3.711330 3.744372 4.647043 1.470623 18 H 2.750621 4.961150 5.948662 2.146951 4.679183 19 H 1.080037 2.483470 4.691491 1.800934 4.037011 16 17 18 19 16 O 0.000000 17 O 2.632227 0.000000 18 H 4.729978 4.258792 0.000000 19 H 3.661916 4.775500 3.779047 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427595 -2.054923 0.569500 2 6 0 0.917920 -1.379531 -0.545070 3 6 0 1.416354 0.013953 -0.397054 4 6 0 0.770050 0.803812 0.684259 5 6 0 -0.265623 0.084400 1.457627 6 6 0 -0.191170 -1.294719 1.583493 7 1 0 2.846349 -0.101271 -1.979469 8 1 0 0.380819 -3.138274 0.589399 9 1 0 1.207456 -1.921493 -1.447422 10 6 0 2.389589 0.480334 -1.191546 11 6 0 1.100847 2.071799 0.971301 12 1 0 -0.824631 0.676487 2.182979 13 1 0 -0.711511 -1.806108 2.393890 14 1 0 1.856578 2.629069 0.438542 15 16 0 -1.624917 0.108999 -0.432277 16 8 0 -1.907065 1.494375 -0.621961 17 8 0 -0.789974 -0.813895 -1.215775 18 1 0 2.797554 1.478690 -1.110843 19 1 0 0.629003 2.644335 1.756186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942440 1.0991365 0.9362753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4788640763 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.006527 -0.010482 0.026147 Ang= -3.31 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) = 0.954984946372E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443342 -0.000146907 -0.000362646 2 6 0.000453471 -0.000214941 0.000001510 3 6 0.000228976 0.000217334 -0.000159287 4 6 0.000102008 0.000341662 0.000017130 5 6 -0.000135876 0.000371527 0.000495868 6 6 -0.000310211 0.000062088 -0.000253590 7 1 -0.000001518 -0.000013288 0.000008274 8 1 -0.000025779 0.000039432 0.000024510 9 1 0.000158687 0.000039946 -0.000000341 10 6 -0.000110521 0.000034963 0.000177664 11 6 -0.000065366 -0.000132676 -0.000193684 12 1 0.000107459 -0.000020544 0.000086728 13 1 0.000063345 0.000008570 -0.000005608 14 1 0.000014932 -0.000043164 0.000006250 15 16 0.000137954 0.000213670 0.000088032 16 8 0.000099412 -0.000288895 0.000212074 17 8 -0.000244607 -0.000475253 -0.000150292 18 1 -0.000045677 0.000011555 0.000007687 19 1 0.000016652 -0.000005078 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495868 RMS 0.000192049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336456 RMS 0.000246231 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06093 0.00225 0.01021 0.01140 0.01386 Eigenvalues --- 0.01670 0.01806 0.01927 0.01975 0.02149 Eigenvalues --- 0.02388 0.02880 0.04052 0.04418 0.04566 Eigenvalues --- 0.05023 0.06673 0.07865 0.08375 0.08542 Eigenvalues --- 0.08596 0.10206 0.10447 0.10684 0.10805 Eigenvalues --- 0.10915 0.13747 0.14654 0.14877 0.15765 Eigenvalues --- 0.17968 0.20585 0.26033 0.26403 0.26848 Eigenvalues --- 0.26903 0.27280 0.27934 0.28017 0.28076 Eigenvalues --- 0.31152 0.36989 0.37484 0.39319 0.45797 Eigenvalues --- 0.50314 0.57536 0.61322 0.72442 0.75613 Eigenvalues --- 0.77245 Eigenvectors required to have negative eigenvalues: R6 D28 D1 D36 R19 1 -0.77369 0.19599 0.18932 -0.18827 0.17237 D11 D30 D37 D4 D12 1 -0.16653 0.16119 -0.15870 0.14160 -0.13802 RFO step: Lambda0=2.247745047D-08 Lambda=-2.86264346D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00700054 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63130 -0.00006 0.00000 0.00078 0.00078 2.63208 R2 2.66509 0.00040 0.00000 -0.00046 -0.00046 2.66463 R3 2.04949 -0.00004 0.00000 -0.00021 -0.00021 2.04928 R4 2.81064 0.00041 0.00000 0.00070 0.00070 2.81135 R5 2.06300 0.00003 0.00000 0.00003 0.00003 2.06303 R6 3.62842 -0.00018 0.00000 -0.00506 -0.00506 3.62336 R7 2.80980 0.00010 0.00000 0.00015 0.00015 2.80995 R8 2.53245 -0.00021 0.00000 -0.00026 -0.00026 2.53220 R9 2.79543 0.00015 0.00000 0.00024 0.00024 2.79567 R10 2.53506 -0.00022 0.00000 -0.00022 -0.00022 2.53484 R11 2.62077 0.00027 0.00000 0.00072 0.00072 2.62149 R12 2.06075 -0.00001 0.00000 -0.00011 -0.00011 2.06064 R13 2.06060 -0.00004 0.00000 0.00001 0.00001 2.06061 R14 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R15 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R16 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R17 2.04097 -0.00001 0.00000 0.00000 0.00000 2.04098 R18 2.69566 -0.00033 0.00000 -0.00034 -0.00034 2.69532 R19 2.77907 -0.00003 0.00000 0.00148 0.00148 2.78056 A1 2.05845 -0.00009 0.00000 0.00011 0.00011 2.05856 A2 2.11109 0.00007 0.00000 0.00014 0.00014 2.11123 A3 2.10172 0.00004 0.00000 0.00005 0.00005 2.10177 A4 2.08609 -0.00007 0.00000 0.00006 0.00006 2.08616 A5 2.11090 0.00024 0.00000 0.00071 0.00071 2.11161 A6 1.68029 -0.00086 0.00000 -0.00689 -0.00689 1.67340 A7 2.04710 -0.00012 0.00000 -0.00132 -0.00133 2.04577 A8 1.62767 0.00050 0.00000 0.00558 0.00558 1.63326 A9 1.66436 0.00022 0.00000 0.00338 0.00338 1.66774 A10 2.00910 0.00023 0.00000 0.00098 0.00097 2.01008 A11 2.10648 0.00008 0.00000 0.00018 0.00019 2.10667 A12 2.16753 -0.00031 0.00000 -0.00117 -0.00117 2.16636 A13 2.01106 0.00001 0.00000 0.00032 0.00031 2.01137 A14 2.15380 -0.00019 0.00000 -0.00099 -0.00098 2.15281 A15 2.11818 0.00018 0.00000 0.00070 0.00071 2.11888 A16 2.08688 -0.00017 0.00000 0.00109 0.00108 2.08796 A17 2.02927 0.00010 0.00000 -0.00025 -0.00025 2.02903 A18 2.10258 0.00010 0.00000 -0.00040 -0.00040 2.10219 A19 2.08786 0.00028 0.00000 0.00151 0.00151 2.08937 A20 2.08394 -0.00014 0.00000 -0.00045 -0.00045 2.08349 A21 2.10389 -0.00012 0.00000 -0.00078 -0.00078 2.10311 A22 2.15548 0.00001 0.00000 0.00013 0.00013 2.15562 A23 2.15432 -0.00004 0.00000 -0.00030 -0.00030 2.15402 A24 1.97339 0.00003 0.00000 0.00016 0.00016 1.97355 A25 2.15907 -0.00005 0.00000 -0.00023 -0.00023 2.15885 A26 2.15176 0.00003 0.00000 0.00015 0.00015 2.15191 A27 1.97231 0.00002 0.00000 0.00008 0.00008 1.97239 A28 2.27959 0.00034 0.00000 0.00170 0.00170 2.28130 A29 2.09876 -0.00134 0.00000 -0.00281 -0.00281 2.09595 D1 0.53718 -0.00022 0.00000 -0.00436 -0.00436 0.53282 D2 -2.90916 -0.00006 0.00000 -0.00667 -0.00667 -2.91584 D3 -1.16195 -0.00028 0.00000 -0.00684 -0.00684 -1.16879 D4 -2.76905 -0.00011 0.00000 -0.00228 -0.00228 -2.77133 D5 0.06779 0.00005 0.00000 -0.00459 -0.00459 0.06320 D6 1.81500 -0.00018 0.00000 -0.00476 -0.00476 1.81024 D7 -0.02480 -0.00009 0.00000 0.00219 0.00219 -0.02261 D8 2.98629 0.00010 0.00000 0.00456 0.00456 2.99085 D9 -3.00267 -0.00020 0.00000 0.00011 0.00011 -3.00256 D10 0.00842 0.00000 0.00000 0.00248 0.00248 0.01090 D11 -0.51252 0.00025 0.00000 -0.00097 -0.00097 -0.51348 D12 2.61678 0.00024 0.00000 -0.00136 -0.00136 2.61541 D13 2.92286 0.00004 0.00000 0.00092 0.00092 2.92378 D14 -0.23103 0.00002 0.00000 0.00052 0.00052 -0.23051 D15 1.21698 -0.00046 0.00000 -0.00569 -0.00569 1.21129 D16 -1.93692 -0.00048 0.00000 -0.00608 -0.00608 -1.94300 D17 1.11620 -0.00028 0.00000 0.00489 0.00488 1.12108 D18 -0.98146 -0.00017 0.00000 0.00482 0.00484 -0.97662 D19 -3.03770 -0.00015 0.00000 0.00501 0.00500 -3.03270 D20 0.00674 -0.00015 0.00000 0.00743 0.00743 0.01417 D21 3.12973 -0.00011 0.00000 0.00964 0.00964 3.13937 D22 -3.12206 -0.00013 0.00000 0.00783 0.00783 -3.11423 D23 0.00093 -0.00010 0.00000 0.01004 0.01004 0.01097 D24 0.02208 0.00000 0.00000 -0.00009 -0.00009 0.02198 D25 -3.12133 -0.00002 0.00000 -0.00033 -0.00033 -3.12166 D26 -3.13298 -0.00001 0.00000 -0.00051 -0.00051 -3.13349 D27 0.00680 -0.00003 0.00000 -0.00075 -0.00075 0.00605 D28 0.48550 -0.00018 0.00000 -0.00981 -0.00981 0.47569 D29 -3.03199 -0.00008 0.00000 -0.00870 -0.00870 -3.04069 D30 -2.63791 -0.00021 0.00000 -0.01195 -0.01195 -2.64986 D31 0.12779 -0.00011 0.00000 -0.01084 -0.01084 0.11695 D32 0.00915 -0.00004 0.00000 -0.00129 -0.00129 0.00785 D33 3.13981 -0.00001 0.00000 -0.00086 -0.00086 3.13895 D34 3.13103 0.00000 0.00000 0.00105 0.00105 3.13208 D35 -0.02149 0.00003 0.00000 0.00148 0.00148 -0.02001 D36 -0.49626 0.00025 0.00000 0.00471 0.00472 -0.49154 D37 2.77736 0.00005 0.00000 0.00229 0.00229 2.77965 D38 3.03723 0.00015 0.00000 0.00350 0.00351 3.04073 D39 0.02766 -0.00005 0.00000 0.00108 0.00108 0.02874 D40 1.84975 -0.00024 0.00000 -0.00584 -0.00584 1.84391 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.020979 0.001800 NO RMS Displacement 0.006990 0.001200 NO Predicted change in Energy=-1.432074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525136 -2.036410 0.551405 2 6 0 0.982283 -1.330624 -0.558943 3 6 0 1.413354 0.084542 -0.401674 4 6 0 0.729981 0.836884 0.683702 5 6 0 -0.263853 0.062476 1.459091 6 6 0 -0.124309 -1.313029 1.572786 7 1 0 2.848965 0.048169 -1.982733 8 1 0 0.528455 -3.120769 0.563407 9 1 0 1.299474 -1.851458 -1.464454 10 6 0 2.363818 0.602085 -1.191813 11 6 0 0.993586 2.120552 0.970080 12 1 0 -0.844589 0.621535 2.193436 13 1 0 -0.615511 -1.854106 2.382099 14 1 0 1.716616 2.717333 0.434716 15 16 0 -1.629008 0.023366 -0.423937 16 8 0 -1.979094 1.394592 -0.601457 17 8 0 -0.754329 -0.854270 -1.217494 18 1 0 2.722885 1.618534 -1.104234 19 1 0 0.495020 2.666903 1.757109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392835 0.000000 3 C 2.489122 1.487700 0.000000 4 C 2.883623 2.511158 1.486963 0.000000 5 C 2.419033 2.750645 2.505186 1.479406 0.000000 6 C 1.410063 2.401901 2.866375 2.478388 1.387232 7 H 4.020884 2.722637 2.135895 3.496003 4.640689 8 H 1.084431 2.161076 3.462434 3.964607 3.400449 9 H 2.167370 1.091709 2.211463 3.487991 3.828087 10 C 3.658034 2.458562 1.339982 2.498422 3.771356 11 C 4.204172 3.774739 2.490633 1.341381 2.460886 12 H 3.411317 3.837184 3.481561 2.192018 1.090442 13 H 2.164659 3.387729 3.952726 3.454900 2.156130 14 H 4.902174 4.232324 2.779048 2.138114 3.466968 15 S 3.135969 2.944547 3.043059 2.730111 2.326149 16 O 4.401367 4.024719 3.642095 3.049879 2.993733 17 O 2.482637 1.917400 2.499156 2.945798 2.871428 18 H 4.574916 3.467647 2.135789 2.789150 4.232323 19 H 4.855490 4.645616 3.488878 2.134567 2.729055 6 7 8 9 10 6 C 0.000000 7 H 4.830625 0.000000 8 H 2.170915 4.680787 0.000000 9 H 3.397336 2.505618 2.513532 0.000000 10 C 4.183473 1.080622 4.506551 2.688315 0.000000 11 C 3.660931 4.056637 5.277611 4.668767 2.976081 12 H 2.155585 5.604594 4.306633 4.908448 4.664136 13 H 1.090427 5.888379 2.494140 4.296876 5.261381 14 H 4.574716 3.775011 5.959172 4.965351 2.745677 15 S 2.834955 4.741593 3.938919 3.629552 4.106971 16 O 3.936848 5.199129 5.294639 4.693678 4.453928 17 O 2.897076 3.792587 3.155022 2.296406 3.441580 18 H 4.885388 1.803803 5.482477 3.767852 1.081558 19 H 4.032047 5.136656 5.909585 5.607246 4.056109 11 12 13 14 15 11 C 0.000000 12 H 2.668808 0.000000 13 H 4.514521 2.493365 0.000000 14 H 1.079600 3.747698 5.489006 0.000000 15 S 3.635859 2.797098 3.525041 4.380405 0.000000 16 O 3.439996 3.113863 4.616818 4.059750 1.426301 17 O 4.085371 3.717606 3.738451 4.646690 1.471408 18 H 2.746866 4.959385 5.946313 2.142032 4.684692 19 H 1.080038 2.483640 4.697172 1.800989 4.031965 16 17 18 19 16 O 0.000000 17 O 2.633806 0.000000 18 H 4.734083 4.268326 0.000000 19 H 3.647307 4.775751 3.774882 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394739 -2.055287 0.578155 2 6 0 0.903353 -1.391582 -0.535756 3 6 0 1.419872 -0.004063 -0.389991 4 6 0 0.775845 0.801176 0.681400 5 6 0 -0.270030 0.098368 1.456545 6 6 0 -0.216716 -1.281766 1.586156 7 1 0 2.862840 -0.146758 -1.958280 8 1 0 0.330897 -3.137579 0.601802 9 1 0 1.194817 -1.941138 -1.432900 10 6 0 2.406691 0.444900 -1.177503 11 6 0 1.116078 2.069247 0.956243 12 1 0 -0.820820 0.700427 2.179884 13 1 0 -0.746771 -1.782363 2.397005 14 1 0 1.878808 2.614195 0.420696 15 16 0 -1.620181 0.122511 -0.437518 16 8 0 -1.883393 1.510661 -0.632696 17 8 0 -0.795257 -0.816314 -1.214146 18 1 0 2.827234 1.438154 -1.097763 19 1 0 0.646099 2.654140 1.733097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957640 1.1016156 0.9362767 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5577216561 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003059 0.002305 0.005734 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953553103824E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083294 -0.000011047 0.000082236 2 6 0.000012533 0.000023472 -0.000067470 3 6 0.000007071 0.000021678 -0.000020104 4 6 0.000022506 -0.000003667 0.000026518 5 6 -0.000022526 0.000024799 -0.000028142 6 6 0.000025063 -0.000068674 -0.000014845 7 1 0.000000496 -0.000000690 0.000000580 8 1 0.000007016 -0.000000078 0.000006756 9 1 0.000026252 -0.000020063 0.000011546 10 6 -0.000012832 0.000003699 -0.000000470 11 6 -0.000009472 -0.000000922 -0.000013139 12 1 0.000006051 -0.000002568 0.000002242 13 1 0.000008235 0.000000741 0.000003787 14 1 0.000000530 -0.000001611 0.000000275 15 16 -0.000062054 0.000065182 0.000090920 16 8 -0.000008781 0.000006920 -0.000010252 17 8 0.000085402 -0.000039008 -0.000069984 18 1 -0.000003375 0.000001965 -0.000000384 19 1 0.000001181 -0.000000129 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090920 RMS 0.000032695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128620 RMS 0.000020567 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05856 0.00223 0.01015 0.01139 0.01287 Eigenvalues --- 0.01662 0.01800 0.01924 0.01970 0.02125 Eigenvalues --- 0.02389 0.02882 0.04040 0.04417 0.04563 Eigenvalues --- 0.05068 0.06681 0.07872 0.08390 0.08542 Eigenvalues --- 0.08596 0.10205 0.10447 0.10684 0.10805 Eigenvalues --- 0.10916 0.13753 0.14658 0.14878 0.15786 Eigenvalues --- 0.17967 0.20787 0.26034 0.26404 0.26848 Eigenvalues --- 0.26902 0.27279 0.27934 0.28020 0.28080 Eigenvalues --- 0.31003 0.36986 0.37497 0.39317 0.45794 Eigenvalues --- 0.50325 0.57546 0.61407 0.72482 0.75613 Eigenvalues --- 0.77250 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.77868 0.18944 -0.18828 0.17872 0.17556 D11 D37 D30 D4 R2 1 -0.16272 -0.16133 0.14451 0.13894 -0.13832 RFO step: Lambda0=4.650785065D-08 Lambda=-2.78440517D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062189 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00008 0.00000 0.00007 0.00007 2.63215 R2 2.66463 -0.00006 0.00000 -0.00010 -0.00010 2.66453 R3 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81135 0.00001 0.00000 -0.00001 -0.00001 2.81134 R5 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R6 3.62336 -0.00001 0.00000 0.00048 0.00048 3.62384 R7 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R8 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00001 0.00000 0.00000 0.00000 2.79567 R10 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R11 2.62149 0.00003 0.00000 0.00002 0.00002 2.62151 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R13 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69532 0.00001 0.00000 0.00002 0.00002 2.69534 R19 2.78056 0.00013 0.00000 0.00021 0.00021 2.78077 A1 2.05856 0.00000 0.00000 0.00014 0.00014 2.05870 A2 2.11123 0.00000 0.00000 -0.00006 -0.00006 2.11117 A3 2.10177 -0.00001 0.00000 -0.00002 -0.00002 2.10175 A4 2.08616 0.00001 0.00000 0.00022 0.00022 2.08638 A5 2.11161 -0.00001 0.00000 -0.00025 -0.00025 2.11136 A6 1.67340 0.00001 0.00000 0.00000 0.00000 1.67340 A7 2.04577 0.00001 0.00000 0.00001 0.00001 2.04578 A8 1.63326 -0.00004 0.00000 -0.00071 -0.00071 1.63255 A9 1.66774 0.00003 0.00000 0.00078 0.00078 1.66852 A10 2.01008 -0.00002 0.00000 -0.00001 -0.00001 2.01006 A11 2.10667 0.00002 0.00000 0.00007 0.00007 2.10674 A12 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A13 2.01137 0.00001 0.00000 0.00006 0.00006 2.01143 A14 2.15281 -0.00001 0.00000 -0.00006 -0.00006 2.15276 A15 2.11888 0.00000 0.00000 0.00000 0.00000 2.11889 A16 2.08796 0.00001 0.00000 0.00007 0.00007 2.08803 A17 2.02903 -0.00001 0.00000 -0.00005 -0.00005 2.02898 A18 2.10219 -0.00001 0.00000 -0.00007 -0.00007 2.10211 A19 2.08937 -0.00001 0.00000 -0.00005 -0.00005 2.08932 A20 2.08349 0.00001 0.00000 0.00006 0.00006 2.08355 A21 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A22 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A23 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A24 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A26 2.15191 0.00000 0.00000 0.00002 0.00002 2.15194 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28130 -0.00001 0.00000 -0.00018 -0.00018 2.28112 A29 2.09595 -0.00001 0.00000 0.00003 0.00003 2.09599 D1 0.53282 -0.00001 0.00000 -0.00081 -0.00081 0.53201 D2 -2.91584 -0.00001 0.00000 -0.00089 -0.00089 -2.91673 D3 -1.16879 0.00003 0.00000 -0.00003 -0.00003 -1.16882 D4 -2.77133 -0.00001 0.00000 -0.00039 -0.00039 -2.77172 D5 0.06320 0.00000 0.00000 -0.00047 -0.00047 0.06273 D6 1.81024 0.00004 0.00000 0.00040 0.00040 1.81064 D7 -0.02261 0.00001 0.00000 0.00029 0.00029 -0.02231 D8 2.99085 0.00001 0.00000 0.00047 0.00047 2.99132 D9 -3.00256 0.00001 0.00000 -0.00012 -0.00012 -3.00268 D10 0.01090 0.00000 0.00000 0.00005 0.00005 0.01095 D11 -0.51348 0.00001 0.00000 0.00100 0.00100 -0.51248 D12 2.61541 0.00001 0.00000 0.00141 0.00141 2.61683 D13 2.92378 0.00001 0.00000 0.00113 0.00113 2.92491 D14 -0.23051 0.00001 0.00000 0.00154 0.00154 -0.22897 D15 1.21129 0.00000 0.00000 0.00062 0.00062 1.21191 D16 -1.94300 0.00000 0.00000 0.00103 0.00103 -1.94197 D17 1.12108 0.00000 0.00000 -0.00050 -0.00050 1.12058 D18 -0.97662 0.00000 0.00000 -0.00061 -0.00061 -0.97723 D19 -3.03270 0.00000 0.00000 -0.00061 -0.00061 -3.03331 D20 0.01417 0.00000 0.00000 -0.00061 -0.00061 0.01356 D21 3.13937 0.00001 0.00000 -0.00017 -0.00017 3.13921 D22 -3.11423 0.00000 0.00000 -0.00104 -0.00104 -3.11528 D23 0.01097 0.00000 0.00000 -0.00060 -0.00060 0.01037 D24 0.02198 0.00000 0.00000 -0.00036 -0.00036 0.02163 D25 -3.12166 0.00000 0.00000 -0.00040 -0.00040 -3.12206 D26 -3.13349 0.00000 0.00000 0.00009 0.00009 -3.13339 D27 0.00605 0.00000 0.00000 0.00005 0.00005 0.00610 D28 0.47569 0.00000 0.00000 0.00014 0.00014 0.47583 D29 -3.04069 0.00000 0.00000 -0.00003 -0.00003 -3.04071 D30 -2.64986 0.00000 0.00000 -0.00030 -0.00030 -2.65016 D31 0.11695 -0.00001 0.00000 -0.00047 -0.00047 0.11648 D32 0.00785 0.00000 0.00000 -0.00041 -0.00041 0.00745 D33 3.13895 0.00000 0.00000 -0.00025 -0.00025 3.13870 D34 3.13208 0.00000 0.00000 0.00007 0.00007 3.13215 D35 -0.02001 0.00000 0.00000 0.00022 0.00022 -0.01978 D36 -0.49154 -0.00001 0.00000 0.00007 0.00007 -0.49148 D37 2.77965 0.00000 0.00000 -0.00011 -0.00011 2.77954 D38 3.04073 0.00000 0.00000 0.00023 0.00023 3.04097 D39 0.02874 0.00000 0.00000 0.00005 0.00005 0.02879 D40 1.84391 0.00002 0.00000 0.00081 0.00081 1.84472 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-1.159662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524855 -2.036588 0.551572 2 6 0 0.982719 -1.330882 -0.558582 3 6 0 1.413466 0.084405 -0.401546 4 6 0 0.730167 0.836653 0.683958 5 6 0 -0.263866 0.062344 1.459187 6 6 0 -0.124617 -1.313202 1.572860 7 1 0 2.848308 0.048559 -1.983312 8 1 0 0.528070 -3.120954 0.563562 9 1 0 1.300713 -1.852056 -1.463620 10 6 0 2.363248 0.602340 -1.192246 11 6 0 0.993690 2.120360 0.970232 12 1 0 -0.844457 0.621452 2.193606 13 1 0 -0.615934 -1.854196 2.382155 14 1 0 1.716819 2.717077 0.434927 15 16 0 -1.628620 0.023837 -0.424165 16 8 0 -1.978821 1.395023 -0.601841 17 8 0 -0.753684 -0.853663 -1.217800 18 1 0 2.721752 1.619022 -1.105030 19 1 0 0.495070 2.666776 1.757179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392875 0.000000 3 C 2.489312 1.487696 0.000000 4 C 2.883607 2.511154 1.486974 0.000000 5 C 2.418959 2.750716 2.505245 1.479404 0.000000 6 C 1.410011 2.401989 2.866581 2.478443 1.387242 7 H 4.021431 2.722708 2.135894 3.495990 4.640756 8 H 1.084437 2.161080 3.462612 3.964592 3.400396 9 H 2.167257 1.091713 2.211469 3.488089 3.828267 10 C 3.658487 2.458604 1.339981 2.498399 3.771394 11 C 4.204200 3.774713 2.490602 1.341380 2.460884 12 H 3.411226 3.837279 3.481586 2.191983 1.090440 13 H 2.164648 3.387843 3.952926 3.454928 2.156142 14 H 4.902215 4.232249 2.778969 2.138105 3.466962 15 S 3.136059 2.944897 3.042773 2.729924 2.326166 16 O 4.401671 4.025313 3.642176 3.050192 2.994151 17 O 2.482872 1.917656 2.498556 2.945449 2.871454 18 H 4.575387 3.467676 2.135779 2.789084 4.232300 19 H 4.855513 4.645623 3.488865 2.134578 2.729075 6 7 8 9 10 6 C 0.000000 7 H 4.831050 0.000000 8 H 2.170864 4.681440 0.000000 9 H 3.397373 2.505487 2.513274 0.000000 10 C 4.183848 1.080622 4.507067 2.688249 0.000000 11 C 3.661027 4.056525 5.277646 4.668831 2.975968 12 H 2.155546 5.604584 4.306561 4.908695 4.664089 13 H 1.090424 5.888867 2.494133 4.296920 5.261790 14 H 4.574815 3.774803 5.959217 4.965339 2.745482 15 S 2.835102 4.740722 3.939114 3.630486 4.106047 16 O 3.937242 5.198327 5.294970 4.694840 4.453143 17 O 2.897358 3.791354 3.155432 2.297338 3.440329 18 H 4.885780 1.803816 5.483047 3.767800 1.081561 19 H 4.032147 5.136542 5.909621 5.607356 4.055994 11 12 13 14 15 11 C 0.000000 12 H 2.668736 0.000000 13 H 4.514589 2.493312 0.000000 14 H 1.079601 3.747630 5.489077 0.000000 15 S 3.635418 2.797280 3.525333 4.379902 0.000000 16 O 3.439963 3.114437 4.617263 4.059614 1.426310 17 O 4.084802 3.717780 3.738946 4.645974 1.471521 18 H 2.746680 4.959233 5.946751 2.141747 4.683368 19 H 1.080036 2.483577 4.697245 1.800986 4.031557 16 17 18 19 16 O 0.000000 17 O 2.633809 0.000000 18 H 4.732733 4.266796 0.000000 19 H 3.647255 4.775288 3.774670 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395686 -2.055613 0.577177 2 6 0 0.904588 -1.391038 -0.536132 3 6 0 1.419859 -0.003119 -0.389782 4 6 0 0.775335 0.800963 0.682194 5 6 0 -0.270276 0.097111 1.456742 6 6 0 -0.216337 -1.283086 1.585523 7 1 0 2.862228 -0.143366 -1.958841 8 1 0 0.332465 -3.137961 0.600178 9 1 0 1.197219 -1.940256 -1.433107 10 6 0 2.405741 0.447391 -1.177580 11 6 0 1.114632 2.069145 0.957681 12 1 0 -0.821340 0.698418 2.180493 13 1 0 -0.746183 -1.784422 2.396048 14 1 0 1.877103 2.614847 0.422529 15 16 0 -1.619962 0.122028 -0.437665 16 8 0 -1.884216 1.510080 -0.632195 17 8 0 -0.794126 -0.815669 -1.214899 18 1 0 2.825072 1.441143 -1.097620 19 1 0 0.644194 2.653336 1.734782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955573 1.1017039 0.9364023 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5570907356 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000312 0.000055 -0.000297 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) = 0.953541141149E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018638 -0.000004840 0.000013844 2 6 0.000008644 0.000004782 -0.000003716 3 6 0.000002170 0.000003745 -0.000000164 4 6 0.000002682 0.000002454 -0.000001495 5 6 -0.000006259 0.000017857 -0.000008795 6 6 0.000001678 -0.000017774 -0.000003781 7 1 -0.000000193 0.000000096 -0.000000153 8 1 0.000004514 -0.000000584 0.000002354 9 1 -0.000005590 -0.000000191 -0.000003234 10 6 -0.000002005 0.000001357 -0.000000876 11 6 0.000003217 -0.000001315 0.000002919 12 1 -0.000002156 0.000000104 -0.000000507 13 1 0.000001057 0.000000084 0.000000547 14 1 -0.000000707 0.000000391 -0.000000550 15 16 -0.000003092 0.000004569 0.000023123 16 8 -0.000000529 -0.000000936 0.000000875 17 8 0.000014828 -0.000009652 -0.000020396 18 1 0.000000142 -0.000000079 -0.000000155 19 1 0.000000237 -0.000000069 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023123 RMS 0.000007102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041358 RMS 0.000006545 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06191 0.00129 0.01030 0.01113 0.01345 Eigenvalues --- 0.01671 0.01802 0.01927 0.01978 0.02088 Eigenvalues --- 0.02407 0.02889 0.04039 0.04417 0.04563 Eigenvalues --- 0.05099 0.06697 0.07872 0.08426 0.08545 Eigenvalues --- 0.08596 0.10204 0.10447 0.10684 0.10806 Eigenvalues --- 0.10916 0.13754 0.14676 0.14878 0.15798 Eigenvalues --- 0.17966 0.21069 0.26034 0.26406 0.26848 Eigenvalues --- 0.26902 0.27278 0.27934 0.28023 0.28085 Eigenvalues --- 0.30909 0.36984 0.37492 0.39316 0.45788 Eigenvalues --- 0.50331 0.57553 0.61457 0.72494 0.75613 Eigenvalues --- 0.77249 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R19 D1 1 -0.78218 0.19691 -0.18835 0.18093 0.16685 D37 D11 D30 R2 R1 1 -0.16343 -0.14383 0.14202 -0.14171 0.13300 RFO step: Lambda0=7.465381025D-09 Lambda=-4.47985102D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099190 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00001 0.00000 -0.00003 -0.00003 2.63213 R2 2.66453 -0.00001 0.00000 0.00002 0.00002 2.66455 R3 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62384 -0.00001 0.00000 0.00044 0.00044 3.62428 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R11 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 R19 2.78077 0.00002 0.00000 -0.00001 -0.00001 2.78076 A1 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A4 2.08638 0.00000 0.00000 0.00016 0.00016 2.08653 A5 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A6 1.67340 -0.00001 0.00000 0.00001 0.00001 1.67341 A7 2.04578 0.00000 0.00000 -0.00001 -0.00001 2.04577 A8 1.63255 0.00000 0.00000 -0.00029 -0.00029 1.63226 A9 1.66852 0.00001 0.00000 -0.00013 -0.00013 1.66839 A10 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A11 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A12 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A13 2.01143 0.00000 0.00000 -0.00001 -0.00001 2.01143 A14 2.15276 0.00000 0.00000 0.00004 0.00004 2.15279 A15 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11885 A16 2.08803 0.00000 0.00000 -0.00010 -0.00010 2.08792 A17 2.02898 0.00000 0.00000 0.00003 0.00003 2.02901 A18 2.10211 0.00000 0.00000 0.00003 0.00003 2.10214 A19 2.08932 0.00000 0.00000 -0.00003 -0.00003 2.08929 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A22 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A23 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 0.00000 0.00000 0.00000 0.00000 2.28112 A29 2.09599 -0.00004 0.00000 -0.00031 -0.00031 2.09568 D1 0.53201 0.00000 0.00000 -0.00027 -0.00027 0.53174 D2 -2.91673 0.00000 0.00000 0.00019 0.00019 -2.91654 D3 -1.16882 0.00000 0.00000 0.00003 0.00003 -1.16879 D4 -2.77172 0.00000 0.00000 -0.00015 -0.00015 -2.77187 D5 0.06273 0.00000 0.00000 0.00030 0.00030 0.06303 D6 1.81064 0.00000 0.00000 0.00015 0.00015 1.81079 D7 -0.02231 0.00000 0.00000 -0.00013 -0.00013 -0.02244 D8 2.99132 0.00000 0.00000 -0.00014 -0.00014 2.99118 D9 -3.00268 0.00000 0.00000 -0.00025 -0.00025 -3.00293 D10 0.01095 0.00000 0.00000 -0.00026 -0.00026 0.01069 D11 -0.51248 0.00000 0.00000 0.00102 0.00102 -0.51146 D12 2.61683 0.00000 0.00000 0.00137 0.00137 2.61820 D13 2.92491 0.00000 0.00000 0.00059 0.00059 2.92550 D14 -0.22897 0.00000 0.00000 0.00093 0.00093 -0.22804 D15 1.21191 -0.00001 0.00000 0.00089 0.00089 1.21280 D16 -1.94197 -0.00001 0.00000 0.00124 0.00124 -1.94073 D17 1.12058 -0.00001 0.00000 -0.00021 -0.00021 1.12038 D18 -0.97723 -0.00001 0.00000 -0.00032 -0.00032 -0.97756 D19 -3.03331 -0.00001 0.00000 -0.00025 -0.00025 -3.03356 D20 0.01356 -0.00001 0.00000 -0.00130 -0.00130 0.01226 D21 3.13921 0.00000 0.00000 -0.00147 -0.00147 3.13774 D22 -3.11528 -0.00001 0.00000 -0.00166 -0.00166 -3.11693 D23 0.01037 0.00000 0.00000 -0.00182 -0.00182 0.00855 D24 0.02163 0.00000 0.00000 -0.00028 -0.00028 0.02135 D25 -3.12206 0.00000 0.00000 -0.00028 -0.00028 -3.12235 D26 -3.13339 0.00000 0.00000 0.00010 0.00010 -3.13330 D27 0.00610 0.00000 0.00000 0.00009 0.00009 0.00619 D28 0.47583 0.00000 0.00000 0.00094 0.00094 0.47677 D29 -3.04071 0.00000 0.00000 0.00082 0.00082 -3.03990 D30 -2.65016 0.00000 0.00000 0.00110 0.00110 -2.64906 D31 0.11648 0.00000 0.00000 0.00098 0.00098 0.11746 D32 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D33 3.13870 0.00000 0.00000 0.00005 0.00005 3.13875 D34 3.13215 0.00000 0.00000 -0.00017 -0.00017 3.13198 D35 -0.01978 0.00000 0.00000 -0.00013 -0.00013 -0.01992 D36 -0.49148 0.00000 0.00000 -0.00018 -0.00018 -0.49166 D37 2.77954 0.00000 0.00000 -0.00017 -0.00017 2.77936 D38 3.04097 0.00000 0.00000 -0.00005 -0.00005 3.04092 D39 0.02879 0.00000 0.00000 -0.00004 -0.00004 0.02875 D40 1.84472 0.00000 0.00000 0.00037 0.00037 1.84509 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002758 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-1.866689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524934 -2.036500 0.552004 2 6 0 0.983181 -1.331014 -0.558113 3 6 0 1.413421 0.084471 -0.401528 4 6 0 0.730335 0.836653 0.684152 5 6 0 -0.264274 0.062565 1.458878 6 6 0 -0.125060 -1.312966 1.572870 7 1 0 2.847210 0.049076 -1.984263 8 1 0 0.528370 -3.120865 0.564294 9 1 0 1.301449 -1.852379 -1.462947 10 6 0 2.362350 0.602779 -1.193016 11 6 0 0.994610 2.120038 0.971158 12 1 0 -0.845268 0.621820 2.192871 13 1 0 -0.616761 -1.853839 2.382009 14 1 0 1.718271 2.716563 0.436358 15 16 0 -1.628319 0.023392 -0.424735 16 8 0 -1.978819 1.394474 -0.602600 17 8 0 -0.753197 -0.854029 -1.218243 18 1 0 2.720293 1.619705 -1.106325 19 1 0 0.496152 2.666361 1.758269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392861 0.000000 3 C 2.489408 1.487691 0.000000 4 C 2.883515 2.511162 1.486972 0.000000 5 C 2.418955 2.750720 2.505245 1.479412 0.000000 6 C 1.410021 2.402002 2.866705 2.478382 1.387249 7 H 4.021845 2.722710 2.135896 3.495980 4.640768 8 H 1.084440 2.161069 3.462703 3.964480 3.400411 9 H 2.167235 1.091715 2.211456 3.488137 3.828258 10 C 3.658824 2.458610 1.339986 2.498386 3.771410 11 C 4.203938 3.774726 2.490622 1.341376 2.460864 12 H 3.411241 3.837278 3.481570 2.192011 1.090444 13 H 2.164659 3.387843 3.953071 3.454871 2.156160 14 H 4.901943 4.232282 2.779010 2.138103 3.466950 15 S 3.135868 2.944849 3.042442 2.730251 2.325972 16 O 4.401531 4.025382 3.641954 3.050641 2.993883 17 O 2.483070 1.917888 2.498408 2.945909 2.871614 18 H 4.575750 3.467684 2.135789 2.789070 4.232327 19 H 4.855184 4.645625 3.488877 2.134573 2.729036 6 7 8 9 10 6 C 0.000000 7 H 4.831432 0.000000 8 H 2.170874 4.681953 0.000000 9 H 3.397363 2.505329 2.513248 0.000000 10 C 4.184186 1.080624 4.507455 2.688155 0.000000 11 C 3.660769 4.056540 5.277308 4.668952 2.975976 12 H 2.155574 5.604541 4.306605 4.908673 4.664056 13 H 1.090423 5.889356 2.494147 4.296885 5.262213 14 H 4.574564 3.774837 5.958843 4.965514 2.745502 15 S 2.834795 4.739530 3.939015 3.630419 4.105044 16 O 3.936918 5.197080 5.294896 4.694934 4.452092 17 O 2.897497 3.790160 3.155694 2.297424 3.439413 18 H 4.886172 1.803818 5.483475 3.767713 1.081562 19 H 4.031789 5.136556 5.909197 5.607473 4.056002 11 12 13 14 15 11 C 0.000000 12 H 2.668781 0.000000 13 H 4.514279 2.493367 0.000000 14 H 1.079602 3.747669 5.488763 0.000000 15 S 3.636509 2.796989 3.524919 4.381132 0.000000 16 O 3.441574 3.113934 4.616777 4.061505 1.426308 17 O 4.085753 3.717837 3.738991 4.647041 1.471516 18 H 2.746679 4.959203 5.947261 2.141732 4.682222 19 H 1.080035 2.483633 4.696791 1.800985 4.032886 16 17 18 19 16 O 0.000000 17 O 2.633805 0.000000 18 H 4.731397 4.265796 0.000000 19 H 3.649230 4.776363 3.774678 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393236 -2.055868 0.577774 2 6 0 0.902975 -1.392284 -0.535728 3 6 0 1.419602 -0.004797 -0.390128 4 6 0 0.776701 0.800127 0.682188 5 6 0 -0.270105 0.097942 1.456650 6 6 0 -0.217940 -1.282293 1.585843 7 1 0 2.860220 -0.146531 -1.960662 8 1 0 0.328842 -3.138142 0.601186 9 1 0 1.194840 -1.942159 -1.432551 10 6 0 2.404967 0.444792 -1.179107 11 6 0 1.118460 2.067531 0.958194 12 1 0 -0.820527 0.700188 2.180116 13 1 0 -0.748526 -1.782734 2.396435 14 1 0 1.881963 2.611985 0.423242 15 16 0 -1.619754 0.123740 -0.437533 16 8 0 -1.882584 1.512030 -0.632274 17 8 0 -0.795214 -0.815019 -1.214853 18 1 0 2.825068 1.438280 -1.099907 19 1 0 0.649205 2.652292 1.735579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953839 1.1016442 0.9365491 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5554094484 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000118 0.000613 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541178654E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004448 0.000001618 0.000010555 2 6 0.000006672 0.000002984 -0.000006958 3 6 -0.000002712 0.000001003 -0.000006081 4 6 -0.000002265 0.000002644 -0.000002169 5 6 0.000000237 -0.000002433 0.000001654 6 6 0.000004906 -0.000010473 -0.000003301 7 1 -0.000000128 -0.000000047 -0.000000136 8 1 0.000000112 0.000000333 0.000000412 9 1 0.000001567 -0.000001668 0.000000285 10 6 0.000003238 -0.000001460 0.000005021 11 6 -0.000000338 -0.000001013 -0.000002200 12 1 0.000001681 0.000000279 0.000001211 13 1 0.000000861 0.000000035 0.000000328 14 1 -0.000000323 -0.000000135 -0.000000300 15 16 -0.000019384 0.000007452 -0.000000588 16 8 0.000002318 0.000004859 -0.000000556 17 8 0.000008321 -0.000003973 0.000002475 18 1 -0.000000202 -0.000000015 0.000000259 19 1 -0.000000113 0.000000010 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019384 RMS 0.000004309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030248 RMS 0.000004842 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06388 0.00202 0.01064 0.01147 0.01279 Eigenvalues --- 0.01669 0.01785 0.01923 0.01970 0.02073 Eigenvalues --- 0.02414 0.02900 0.04007 0.04416 0.04561 Eigenvalues --- 0.05139 0.06706 0.07869 0.08486 0.08556 Eigenvalues --- 0.08596 0.10198 0.10447 0.10684 0.10805 Eigenvalues --- 0.10916 0.13762 0.14675 0.14877 0.15808 Eigenvalues --- 0.17961 0.21130 0.26034 0.26410 0.26848 Eigenvalues --- 0.26902 0.27277 0.27934 0.28024 0.28086 Eigenvalues --- 0.30857 0.36981 0.37482 0.39311 0.45780 Eigenvalues --- 0.50335 0.57556 0.61481 0.72492 0.75613 Eigenvalues --- 0.77249 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R19 D1 1 -0.78649 0.19197 -0.18651 0.18425 0.17019 D37 D11 R2 R1 D30 1 -0.15812 -0.15001 -0.14402 0.13514 0.13501 RFO step: Lambda0=1.331204799D-10 Lambda=-2.15235297D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051987 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00001 0.00000 0.00002 0.00002 2.63214 R2 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62428 0.00001 0.00000 -0.00007 -0.00007 3.62421 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78076 0.00002 0.00000 0.00003 0.00003 2.78079 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08653 0.00000 0.00000 -0.00006 -0.00006 2.08647 A5 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A6 1.67341 0.00001 0.00000 -0.00002 -0.00002 1.67339 A7 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A8 1.63226 -0.00001 0.00000 0.00009 0.00009 1.63235 A9 1.66839 0.00000 0.00000 0.00004 0.00004 1.66843 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A14 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A15 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A16 2.08792 0.00000 0.00000 0.00006 0.00006 2.08798 A17 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A18 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 -0.00001 0.00000 -0.00004 -0.00004 2.28108 A29 2.09568 0.00003 0.00000 0.00016 0.00016 2.09584 D1 0.53174 0.00000 0.00000 0.00007 0.00007 0.53181 D2 -2.91654 0.00000 0.00000 -0.00005 -0.00005 -2.91659 D3 -1.16879 0.00000 0.00000 -0.00001 -0.00001 -1.16880 D4 -2.77187 0.00000 0.00000 0.00009 0.00009 -2.77179 D5 0.06303 0.00000 0.00000 -0.00004 -0.00004 0.06300 D6 1.81079 0.00000 0.00000 0.00000 0.00000 1.81079 D7 -0.02244 0.00000 0.00000 0.00011 0.00011 -0.02233 D8 2.99118 0.00000 0.00000 0.00013 0.00013 2.99131 D9 -3.00293 0.00000 0.00000 0.00010 0.00010 -3.00283 D10 0.01069 0.00000 0.00000 0.00012 0.00012 0.01081 D11 -0.51146 0.00000 0.00000 -0.00047 -0.00047 -0.51193 D12 2.61820 0.00000 0.00000 -0.00067 -0.00067 2.61753 D13 2.92550 0.00000 0.00000 -0.00035 -0.00035 2.92514 D14 -0.22804 0.00000 0.00000 -0.00055 -0.00055 -0.22859 D15 1.21280 0.00001 0.00000 -0.00045 -0.00045 1.21235 D16 -1.94073 0.00000 0.00000 -0.00065 -0.00065 -1.94137 D17 1.12038 0.00000 0.00000 0.00001 0.00001 1.12039 D18 -0.97756 0.00000 0.00000 0.00006 0.00006 -0.97749 D19 -3.03356 0.00000 0.00000 0.00002 0.00002 -3.03354 D20 0.01226 0.00000 0.00000 0.00066 0.00066 0.01291 D21 3.13774 0.00000 0.00000 0.00072 0.00072 3.13846 D22 -3.11693 0.00001 0.00000 0.00086 0.00086 -3.11607 D23 0.00855 0.00000 0.00000 0.00092 0.00092 0.00947 D24 0.02135 0.00000 0.00000 0.00016 0.00016 0.02151 D25 -3.12235 0.00000 0.00000 0.00015 0.00015 -3.12220 D26 -3.13330 0.00000 0.00000 -0.00006 -0.00006 -3.13335 D27 0.00619 0.00000 0.00000 -0.00006 -0.00006 0.00613 D28 0.47677 0.00000 0.00000 -0.00050 -0.00050 0.47627 D29 -3.03990 0.00000 0.00000 -0.00045 -0.00045 -3.04034 D30 -2.64906 0.00000 0.00000 -0.00056 -0.00056 -2.64962 D31 0.11746 0.00000 0.00000 -0.00051 -0.00051 0.11695 D32 0.00746 0.00000 0.00000 0.00003 0.00003 0.00749 D33 3.13875 0.00000 0.00000 0.00000 0.00000 3.13874 D34 3.13198 0.00000 0.00000 0.00010 0.00010 3.13208 D35 -0.01992 0.00000 0.00000 0.00006 0.00006 -0.01985 D36 -0.49166 0.00000 0.00000 0.00009 0.00009 -0.49157 D37 2.77936 0.00000 0.00000 0.00007 0.00007 2.77944 D38 3.04092 0.00000 0.00000 0.00004 0.00004 3.04095 D39 0.02875 0.00000 0.00000 0.00002 0.00002 0.02877 D40 1.84509 -0.00001 0.00000 -0.00018 -0.00018 1.84491 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-1.069519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,19) 1.08 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.956 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9611 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4215 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5496 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9706 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8794 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2138 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5217 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5915 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1692 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7077 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1193 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2462 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.346 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4012 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6291 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2534 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.444 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7074 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3791 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5011 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5073 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.4155 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.6918 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.2968 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0091 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6986 -DE/DX = 0.0 ! ! A29 A(2,17,15) 120.0736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4663 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.1057 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -66.9665 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -158.8166 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.6115 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 103.7507 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2859 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 171.382 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0553 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.6126 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3043 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 150.0116 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 167.6185 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -13.0656 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 69.4886 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -111.1956 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 64.1928 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) -56.0098 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -173.8103 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7023 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.7793 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -178.5871 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.4899 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.2232 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -178.8972 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5247 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.3549 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.3169 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.1733 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -151.7797 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 6.7301 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 0.4274 -DE/DX = 0.0 ! ! D33 D(3,4,11,19) 179.837 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 179.4493 -DE/DX = 0.0 ! ! D35 D(5,4,11,19) -1.1411 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.17 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 159.2458 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.2316 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 1.6474 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) 105.7159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524934 -2.036500 0.552004 2 6 0 0.983181 -1.331014 -0.558113 3 6 0 1.413421 0.084471 -0.401528 4 6 0 0.730335 0.836653 0.684152 5 6 0 -0.264274 0.062565 1.458878 6 6 0 -0.125060 -1.312966 1.572870 7 1 0 2.847210 0.049076 -1.984263 8 1 0 0.528370 -3.120865 0.564294 9 1 0 1.301449 -1.852379 -1.462947 10 6 0 2.362350 0.602779 -1.193016 11 6 0 0.994610 2.120038 0.971158 12 1 0 -0.845268 0.621820 2.192871 13 1 0 -0.616761 -1.853839 2.382009 14 1 0 1.718271 2.716563 0.436358 15 16 0 -1.628319 0.023392 -0.424735 16 8 0 -1.978819 1.394474 -0.602600 17 8 0 -0.753197 -0.854029 -1.218243 18 1 0 2.720293 1.619705 -1.106325 19 1 0 0.496152 2.666361 1.758269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392861 0.000000 3 C 2.489408 1.487691 0.000000 4 C 2.883515 2.511162 1.486972 0.000000 5 C 2.418955 2.750720 2.505245 1.479412 0.000000 6 C 1.410021 2.402002 2.866705 2.478382 1.387249 7 H 4.021845 2.722710 2.135896 3.495980 4.640768 8 H 1.084440 2.161069 3.462703 3.964480 3.400411 9 H 2.167235 1.091715 2.211456 3.488137 3.828258 10 C 3.658824 2.458610 1.339986 2.498386 3.771410 11 C 4.203938 3.774726 2.490622 1.341376 2.460864 12 H 3.411241 3.837278 3.481570 2.192011 1.090444 13 H 2.164659 3.387843 3.953071 3.454871 2.156160 14 H 4.901943 4.232282 2.779010 2.138103 3.466950 15 S 3.135868 2.944849 3.042442 2.730251 2.325972 16 O 4.401531 4.025382 3.641954 3.050641 2.993883 17 O 2.483070 1.917888 2.498408 2.945909 2.871614 18 H 4.575750 3.467684 2.135789 2.789070 4.232327 19 H 4.855184 4.645625 3.488877 2.134573 2.729036 6 7 8 9 10 6 C 0.000000 7 H 4.831432 0.000000 8 H 2.170874 4.681953 0.000000 9 H 3.397363 2.505329 2.513248 0.000000 10 C 4.184186 1.080624 4.507455 2.688155 0.000000 11 C 3.660769 4.056540 5.277308 4.668952 2.975976 12 H 2.155574 5.604541 4.306605 4.908673 4.664056 13 H 1.090423 5.889356 2.494147 4.296885 5.262213 14 H 4.574564 3.774837 5.958843 4.965514 2.745502 15 S 2.834795 4.739530 3.939015 3.630419 4.105044 16 O 3.936918 5.197080 5.294896 4.694934 4.452092 17 O 2.897497 3.790160 3.155694 2.297424 3.439413 18 H 4.886172 1.803818 5.483475 3.767713 1.081562 19 H 4.031789 5.136556 5.909197 5.607473 4.056002 11 12 13 14 15 11 C 0.000000 12 H 2.668781 0.000000 13 H 4.514279 2.493367 0.000000 14 H 1.079602 3.747669 5.488763 0.000000 15 S 3.636509 2.796989 3.524919 4.381132 0.000000 16 O 3.441574 3.113934 4.616777 4.061505 1.426308 17 O 4.085753 3.717837 3.738991 4.647041 1.471516 18 H 2.746679 4.959203 5.947261 2.141732 4.682222 19 H 1.080035 2.483633 4.696791 1.800985 4.032886 16 17 18 19 16 O 0.000000 17 O 2.633805 0.000000 18 H 4.731397 4.265796 0.000000 19 H 3.649230 4.776363 3.774678 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393236 -2.055868 0.577774 2 6 0 0.902975 -1.392284 -0.535728 3 6 0 1.419602 -0.004797 -0.390128 4 6 0 0.776701 0.800127 0.682188 5 6 0 -0.270105 0.097942 1.456650 6 6 0 -0.217940 -1.282293 1.585843 7 1 0 2.860220 -0.146531 -1.960662 8 1 0 0.328842 -3.138142 0.601186 9 1 0 1.194840 -1.942159 -1.432551 10 6 0 2.404967 0.444792 -1.179107 11 6 0 1.118460 2.067531 0.958194 12 1 0 -0.820527 0.700188 2.180116 13 1 0 -0.748526 -1.782734 2.396435 14 1 0 1.881963 2.611985 0.423242 15 16 0 -1.619754 0.123740 -0.437533 16 8 0 -1.882584 1.512030 -0.632274 17 8 0 -0.795214 -0.815019 -1.214853 18 1 0 2.825068 1.438280 -1.099907 19 1 0 0.649205 2.652292 1.735579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953839 1.1016442 0.9365491 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.07806 -0.28541 -0.14943 0.33853 0.18686 2 1PX -0.00903 0.00751 -0.01286 -0.05061 0.06063 3 1PY 0.04383 -0.11363 -0.05611 0.06456 0.01340 4 1PZ -0.00472 0.01956 -0.00359 0.05451 -0.11476 5 2 C 1S 0.08538 -0.30688 -0.16302 0.07347 0.37940 6 1PX -0.02477 0.03347 -0.03791 -0.08477 0.03941 7 1PY 0.03191 -0.05143 -0.02827 -0.11759 0.01498 8 1PZ 0.02667 -0.07934 -0.05411 0.10508 0.00061 9 3 C 1S 0.09646 -0.29669 -0.24428 -0.34328 0.25805 10 1PX -0.03863 0.04828 -0.00091 -0.09990 0.08163 11 1PY -0.00439 0.03575 -0.00905 -0.13120 -0.13777 12 1PZ 0.01847 -0.03500 -0.02843 0.05454 -0.14816 13 4 C 1S 0.12207 -0.26232 -0.25379 -0.26366 -0.35631 14 1PX -0.03360 0.00499 -0.00985 -0.11125 0.06780 15 1PY -0.03008 0.07157 0.01765 -0.11324 -0.12605 16 1PZ -0.01254 0.01807 0.00648 0.07670 -0.13455 17 5 C 1S 0.13615 -0.25191 -0.18789 0.16748 -0.33897 18 1PX 0.00150 -0.06301 -0.05363 -0.03950 -0.04873 19 1PY -0.01141 0.07129 0.01120 -0.16969 -0.05825 20 1PZ -0.05514 0.04923 0.02276 0.03360 0.00312 21 6 C 1S 0.09752 -0.28304 -0.16295 0.39602 -0.11289 22 1PX 0.00431 -0.03998 -0.03126 0.01926 0.03156 23 1PY 0.03261 -0.04333 -0.03444 -0.00732 -0.12229 24 1PZ -0.03773 0.08731 0.03376 -0.06430 -0.04832 25 7 H 1S 0.00801 -0.04389 -0.04801 -0.13015 0.12839 26 8 H 1S 0.01824 -0.08181 -0.04335 0.12601 0.07650 27 9 H 1S 0.02077 -0.09667 -0.05224 0.00662 0.17541 28 10 C 1S 0.02797 -0.12917 -0.14397 -0.36944 0.27118 29 1PX -0.01889 0.05782 0.04947 0.08631 -0.05894 30 1PY -0.00557 0.02877 0.01935 0.01328 -0.08015 31 1PZ 0.01253 -0.04593 -0.04697 -0.07878 0.02177 32 11 C 1S 0.04179 -0.10384 -0.14570 -0.28320 -0.36018 33 1PX -0.01343 0.01281 0.01496 -0.00343 0.05882 34 1PY -0.02796 0.06513 0.07021 0.08494 0.10810 35 1PZ -0.00763 0.01556 0.01751 0.04938 -0.00806 36 12 H 1S 0.04512 -0.06917 -0.06751 0.04977 -0.16006 37 13 H 1S 0.02572 -0.08306 -0.04977 0.15432 -0.04952 38 14 H 1S 0.01221 -0.03655 -0.05410 -0.13035 -0.11570 39 15 S 1S 0.61124 0.09350 0.11894 -0.00069 -0.01377 40 1PX 0.10432 -0.14106 0.14513 -0.02201 -0.02974 41 1PY 0.13452 0.27111 -0.30299 0.02926 0.03424 42 1PZ -0.12868 -0.01762 -0.14968 0.05177 -0.03982 43 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 44 1D+1 -0.02005 0.00938 -0.03633 0.00885 -0.00191 45 1D-1 0.01505 -0.02118 0.04639 -0.00978 -0.00683 46 1D+2 -0.05956 -0.04308 0.01937 -0.00413 -0.00795 47 1D-2 -0.05831 -0.00221 -0.02864 0.00223 -0.00450 48 16 O 1S 0.47364 0.42968 -0.33875 0.05211 0.09467 49 1PX 0.07177 0.01582 -0.00628 -0.00253 -0.00488 50 1PY -0.25715 -0.15234 0.07580 -0.01188 -0.02035 51 1PZ 0.02072 0.02009 -0.03886 0.01027 -0.00905 52 17 O 1S 0.37406 -0.27266 0.59729 -0.10083 0.01959 53 1PX -0.09380 -0.01978 -0.13292 0.02323 0.05902 54 1PY 0.16063 -0.01285 0.12041 -0.03725 -0.02321 55 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00277 56 18 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07422 57 19 H 1S 0.01454 -0.03217 -0.04943 -0.09146 -0.15501 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S -0.24216 0.32342 -0.10589 0.11440 -0.23693 2 1PX -0.09565 -0.09888 0.06962 0.05350 -0.02403 3 1PY 0.02704 -0.08048 -0.00936 -0.05524 0.13171 4 1PZ 0.19829 0.16186 -0.17871 -0.08839 0.07237 5 2 C 1S -0.33545 -0.18360 0.25069 0.03585 0.13537 6 1PX 0.05842 -0.05458 0.02294 0.03258 0.13180 7 1PY 0.12470 -0.14163 -0.12688 -0.11892 0.20558 8 1PZ -0.05994 0.06650 -0.16670 0.07629 -0.11327 9 3 C 1S 0.11452 -0.15042 -0.23553 -0.10148 0.18765 10 1PX 0.15806 0.17231 0.10631 0.04906 -0.04401 11 1PY 0.10547 0.14095 -0.17730 -0.00789 -0.17910 12 1PZ -0.11539 -0.08514 -0.21666 -0.03612 -0.06260 13 4 C 1S -0.14364 -0.12560 -0.21662 -0.03474 -0.20505 14 1PX -0.04434 0.13596 -0.14310 -0.08771 0.13459 15 1PY -0.15771 0.24427 0.14899 0.02419 0.07234 16 1PZ -0.02113 0.00194 0.22556 0.04795 -0.10411 17 5 C 1S 0.26474 -0.26038 0.27557 0.04580 -0.13659 18 1PX -0.06631 -0.04461 -0.12058 -0.05998 -0.12162 19 1PY -0.15817 -0.10305 0.05349 0.10344 -0.22542 20 1PZ 0.07082 0.06086 0.16305 -0.06818 0.08530 21 6 C 1S 0.29882 0.26220 -0.04298 -0.15156 0.21144 22 1PX -0.07636 0.01633 -0.08180 0.01038 -0.11089 23 1PY 0.13500 -0.25074 0.19097 0.00722 0.01533 24 1PZ 0.09297 -0.02088 0.09136 -0.08067 0.13658 25 7 H 1S 0.16670 0.11901 0.18435 0.08555 -0.14790 26 8 H 1S -0.11859 0.19701 -0.04710 0.08135 -0.18727 27 9 H 1S -0.14880 -0.07830 0.24037 0.01706 0.07497 28 10 C 1S 0.37683 0.25401 0.17504 0.10572 -0.22437 29 1PX -0.01631 0.06094 0.11017 0.06736 -0.15780 30 1PY -0.00806 0.06973 -0.04460 0.01532 -0.12652 31 1PZ 0.01200 -0.02093 -0.14258 -0.05520 0.09130 32 11 C 1S -0.31332 0.32630 0.18665 -0.00416 0.24493 33 1PX 0.01845 0.05545 -0.03889 -0.02793 0.09331 34 1PY 0.03380 0.06695 0.13316 0.01894 0.20251 35 1PZ 0.00026 -0.01790 0.10708 0.02073 0.00353 36 12 H 1S 0.11425 -0.11200 0.24348 0.04733 -0.06643 37 13 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 38 14 H 1S -0.12194 0.20296 0.08705 -0.00996 0.20651 39 15 S 1S 0.04862 -0.00909 -0.07788 0.48626 0.16513 40 1PX 0.00663 -0.04611 -0.00323 0.00170 -0.02102 41 1PY -0.02470 -0.02003 0.01871 -0.05944 -0.01556 42 1PZ 0.02895 -0.06762 0.04457 0.06963 -0.00785 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 0.00059 -0.00780 0.00485 0.00259 -0.00358 45 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00294 -0.01172 -0.00242 0.00999 0.00393 47 1D-2 0.00062 -0.00756 0.00103 0.00606 -0.00179 48 16 O 1S -0.05661 0.04161 0.08318 -0.46899 -0.14907 49 1PX -0.00088 -0.01637 -0.00745 0.04827 0.00594 50 1PY -0.00394 -0.00394 0.03587 -0.22340 -0.09510 51 1PZ 0.00643 -0.01891 0.01488 0.05228 0.00177 52 17 O 1S -0.05034 0.05063 0.13592 -0.46265 -0.15590 53 1PX -0.06758 -0.08123 0.09715 -0.18350 -0.01972 54 1PY 0.04205 -0.00056 -0.08564 0.16101 0.08156 55 1PZ -0.00739 -0.02127 -0.03066 0.16085 0.04602 56 18 H 1S 0.16066 0.17274 0.08384 0.07090 -0.19840 57 19 H 1S -0.13802 0.15015 0.18451 0.01921 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.05134 -0.05322 0.17619 0.04394 -0.02460 2 1PX 0.00565 0.04694 0.10238 -0.22738 0.02606 3 1PY 0.37515 -0.04645 -0.13193 -0.10994 -0.09774 4 1PZ -0.05543 -0.27918 -0.07041 0.06434 -0.05877 5 2 C 1S -0.01777 0.08524 -0.12957 -0.10494 0.04554 6 1PX -0.14259 -0.14219 0.02160 -0.21239 0.05811 7 1PY 0.10355 -0.26796 -0.00671 0.15059 0.01231 8 1PZ 0.22021 -0.05039 0.25293 -0.11552 0.01721 9 3 C 1S -0.10192 -0.05144 0.19261 0.06045 -0.01378 10 1PX -0.10625 -0.03435 0.17824 -0.09636 -0.11207 11 1PY -0.05215 0.28948 0.06609 0.07542 -0.03538 12 1PZ 0.09405 0.14279 -0.02831 -0.15026 0.02905 13 4 C 1S -0.10776 0.00356 -0.20195 -0.07732 0.01245 14 1PX -0.01867 0.20460 0.02314 -0.15948 -0.02566 15 1PY -0.13195 0.01878 -0.13042 0.00023 0.02378 16 1PZ -0.03498 -0.23209 -0.02449 -0.13320 -0.08833 17 5 C 1S -0.02497 0.03193 0.19431 0.00642 -0.01797 18 1PX 0.08838 -0.18995 -0.13261 -0.20707 -0.09510 19 1PY -0.22107 -0.18502 0.05592 0.16347 0.04565 20 1PZ -0.17319 0.10072 0.16671 -0.14047 -0.00417 21 6 C 1S -0.02568 0.00247 -0.16635 -0.06182 -0.01403 22 1PX 0.13863 -0.17857 0.07038 -0.10998 -0.13513 23 1PY 0.20472 0.20146 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-0.01042 -0.01002 0.01307 -0.02748 0.01871 44 1D+1 0.00405 0.01057 -0.00630 0.01263 -0.03867 45 1D-1 -0.00604 -0.00947 0.02105 -0.01389 0.03306 46 1D+2 0.00444 -0.00744 -0.00372 0.00861 0.04228 47 1D-2 -0.00695 -0.00214 -0.00770 0.01597 0.00754 48 16 O 1S 0.06903 -0.03789 0.11002 -0.05882 0.29030 49 1PX 0.01218 -0.00803 -0.06247 0.18293 0.17775 50 1PY 0.06422 -0.05206 0.11272 -0.00598 0.49712 51 1PZ 0.01493 0.06057 -0.03355 0.25410 -0.10890 52 17 O 1S -0.02522 0.02457 0.01038 0.07328 -0.25968 53 1PX 0.06848 0.07651 -0.18674 0.42679 -0.11801 54 1PY -0.01296 -0.11992 0.01753 -0.09826 0.35965 55 1PZ 0.11534 0.05196 -0.02285 0.17445 0.32360 56 18 H 1S 0.17566 0.20012 -0.09397 -0.02888 0.04087 57 19 H 1S 0.10084 -0.21070 0.13498 0.07764 -0.03593 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S -0.00793 0.01972 0.05439 -0.06015 0.00985 2 1PX -0.07372 0.08720 0.06343 0.00206 -0.15030 3 1PY 0.23087 0.14873 0.26756 0.15224 0.17548 4 1PZ -0.07604 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-0.01573 0.01901 -0.00640 0.01883 44 1D+1 0.00696 0.00168 -0.01657 0.00020 0.00072 45 1D-1 0.03849 0.01424 -0.04612 0.00329 0.00695 46 1D+2 -0.01769 -0.01381 0.01103 0.00040 0.02010 47 1D-2 -0.04268 -0.02790 0.04993 -0.00848 -0.00593 48 16 O 1S 0.15562 -0.02207 -0.11523 0.02898 0.04480 49 1PX -0.18849 -0.15504 0.36796 -0.03639 -0.13894 50 1PY 0.18151 -0.07411 -0.10736 0.03685 0.07099 51 1PZ 0.18297 0.09346 -0.19441 -0.02588 -0.06798 52 17 O 1S -0.03169 0.06170 -0.01910 -0.03925 -0.03519 53 1PX -0.14956 -0.02189 0.22518 -0.03992 -0.08639 54 1PY -0.22464 -0.11552 0.27617 -0.01803 0.03503 55 1PZ 0.30944 0.03263 -0.14434 0.08262 -0.03472 56 18 H 1S -0.16849 0.10078 -0.00878 0.27112 0.15717 57 19 H 1S -0.08176 -0.02852 -0.08707 0.28992 -0.22510 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01391 0.02473 -0.02008 -0.01444 0.01773 2 1PX 0.23393 -0.00034 -0.00235 -0.17047 0.02161 3 1PY 0.03474 -0.27172 -0.10086 0.00941 0.15155 4 1PZ 0.11083 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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 O 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 C -0.339786 2 C 0.122735 3 C -0.021879 4 C 0.069602 5 C -0.345788 6 C -0.005674 7 H 0.156598 8 H 0.166727 9 H 0.143175 10 C -0.319841 11 C -0.358031 12 H 0.167771 13 H 0.136610 14 H 0.158951 15 S 1.169941 16 O -0.612422 17 O -0.610828 18 H 0.161125 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173060 2 C 0.265910 3 C -0.021879 4 C 0.069602 5 C -0.178017 6 C 0.130935 10 C -0.002118 11 C -0.038064 15 S 1.169941 16 O -0.612422 17 O -0.610828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6152 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495554094484D+02 E-N=-6.274445188416D+02 KE=-3.453930385528D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927414 2 O -1.107201 -1.027375 3 O -1.071312 -0.931039 4 O -1.014356 -1.021958 5 O -0.990060 -1.003303 6 O -0.899029 -0.909160 7 O -0.848101 -0.862473 8 O -0.772128 -0.773509 9 O -0.748546 -0.638205 10 O -0.716589 -0.719274 11 O -0.633579 -0.629357 12 O -0.607324 -0.580551 13 O -0.601196 -0.604327 14 O -0.586717 -0.497727 15 O -0.546538 -0.405674 16 O -0.539333 -0.464969 17 O -0.525070 -0.511741 18 O -0.518669 -0.434595 19 O -0.510345 -0.528872 20 O -0.490994 -0.485154 21 O -0.471884 -0.380336 22 O -0.454011 -0.435159 23 O -0.443490 -0.394809 24 O -0.433315 -0.382214 25 O -0.426177 -0.355332 26 O -0.402676 -0.386087 27 O -0.369121 -0.361201 28 O -0.350105 -0.281342 29 O -0.307685 -0.336496 30 V -0.030771 -0.282000 31 V -0.015045 -0.177746 32 V 0.022355 -0.140867 33 V 0.028392 -0.244964 34 V 0.044688 -0.247386 35 V 0.084179 -0.212020 36 V 0.101590 -0.067996 37 V 0.133933 -0.221187 38 V 0.138730 -0.224527 39 V 0.152068 -0.239700 40 V 0.166329 -0.180799 41 V 0.173049 -0.214219 42 V 0.188406 -0.249071 43 V 0.195932 -0.212932 44 V 0.208026 -0.210091 45 V 0.209864 -0.233985 46 V 0.211688 -0.217185 47 V 0.214687 -0.225431 48 V 0.219734 -0.241870 49 V 0.222775 -0.243514 50 V 0.227002 -0.244668 51 V 0.228412 -0.232244 52 V 0.238940 -0.253141 53 V 0.275054 -0.067950 54 V 0.285039 -0.126674 55 V 0.290439 -0.107165 56 V 0.297722 -0.108783 57 V 0.326602 -0.045365 Total kinetic energy from orbitals=-3.453930385528D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|DT2315|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.5249339524, -2.0365001284,0.5520043911|C,0.9831807892,-1.3310135897,-0.5581134875| C,1.4134214866,0.0844711168,-0.401527813|C,0.7303352632,0.836652619,0. 6841524159|C,-0.2642741197,0.0625651656,1.4588778104|C,-0.1250595889,- 1.3129659106,1.5728696281|H,2.8472095003,0.0490755705,-1.9842627735|H, 0.5283700911,-3.1208652369,0.5642940473|H,1.3014491134,-1.8523788974,- 1.4629472476|C,2.3623504949,0.602779328,-1.1930161651|C,0.9946101383,2 .1200377522,0.9711578558|H,-0.8452684005,0.6218204448,2.192871369|H,-0 .6167609553,-1.8538394507,2.3820092921|H,1.7182713342,2.7165633928,0.4 363578122|S,-1.6283187258,0.023391751,-0.4247345269|O,-1.9788185486,1. 3944741831,-0.6025996166|O,-0.7531972453,-0.8540285927,-1.2182431939|H ,2.7202925473,1.6197050024,-1.106325114|H,0.4961518731,2.6663614802,1. 7582693161||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=3.143 e-009|RMSF=4.309e-006|Dipole=0.2727765,-0.4140901,0.5776508|PG=C01 [X( C8H8O2S1)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:39:23 2017. 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5249339524,-2.0365001284,0.5520043911 C,0,0.9831807892,-1.3310135897,-0.5581134875 C,0,1.4134214866,0.0844711168,-0.401527813 C,0,0.7303352632,0.836652619,0.6841524159 C,0,-0.2642741197,0.0625651656,1.4588778104 C,0,-0.1250595889,-1.3129659106,1.5728696281 H,0,2.8472095003,0.0490755705,-1.9842627735 H,0,0.5283700911,-3.1208652369,0.5642940473 H,0,1.3014491134,-1.8523788974,-1.4629472476 C,0,2.3623504949,0.602779328,-1.1930161651 C,0,0.9946101383,2.1200377522,0.9711578558 H,0,-0.8452684005,0.6218204448,2.192871369 H,0,-0.6167609553,-1.8538394507,2.3820092921 H,0,1.7182713342,2.7165633928,0.4363578122 S,0,-1.6283187258,0.023391751,-0.4247345269 O,0,-1.9788185486,1.3944741831,-0.6025996166 O,0,-0.7531972453,-0.8540285927,-1.2182431939 H,0,2.7202925473,1.6197050024,-1.106325114 H,0,0.4961518731,2.6663614802,1.7582693161 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.08 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.956 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9611 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4215 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5496 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9706 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.8794 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2138 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 93.5217 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5915 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1692 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7077 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1193 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2462 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.346 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4012 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6291 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2534 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.444 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7074 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3791 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.5011 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5073 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.4155 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6918 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.2968 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.6986 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 120.0736 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.4663 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.1057 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -66.9665 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -158.8166 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.6115 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 103.7507 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.2859 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 171.382 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.0553 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.6126 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -29.3043 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 150.0116 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 167.6185 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.0656 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 69.4886 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -111.1956 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 64.1928 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) -56.0098 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) -173.8103 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.7023 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.7793 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -178.5871 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 0.4899 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.2232 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -178.8972 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5247 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.3549 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 27.3169 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.1733 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -151.7797 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 6.7301 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 0.4274 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,19) 179.837 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 179.4493 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,19) -1.1411 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -28.17 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 159.2458 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 174.2316 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 1.6474 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) 105.7159 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524934 -2.036500 0.552004 2 6 0 0.983181 -1.331014 -0.558113 3 6 0 1.413421 0.084471 -0.401528 4 6 0 0.730335 0.836653 0.684152 5 6 0 -0.264274 0.062565 1.458878 6 6 0 -0.125060 -1.312966 1.572870 7 1 0 2.847210 0.049076 -1.984263 8 1 0 0.528370 -3.120865 0.564294 9 1 0 1.301449 -1.852379 -1.462947 10 6 0 2.362350 0.602779 -1.193016 11 6 0 0.994610 2.120038 0.971158 12 1 0 -0.845268 0.621820 2.192871 13 1 0 -0.616761 -1.853839 2.382009 14 1 0 1.718271 2.716563 0.436358 15 16 0 -1.628319 0.023392 -0.424735 16 8 0 -1.978819 1.394474 -0.602600 17 8 0 -0.753197 -0.854029 -1.218243 18 1 0 2.720293 1.619705 -1.106325 19 1 0 0.496152 2.666361 1.758269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392861 0.000000 3 C 2.489408 1.487691 0.000000 4 C 2.883515 2.511162 1.486972 0.000000 5 C 2.418955 2.750720 2.505245 1.479412 0.000000 6 C 1.410021 2.402002 2.866705 2.478382 1.387249 7 H 4.021845 2.722710 2.135896 3.495980 4.640768 8 H 1.084440 2.161069 3.462703 3.964480 3.400411 9 H 2.167235 1.091715 2.211456 3.488137 3.828258 10 C 3.658824 2.458610 1.339986 2.498386 3.771410 11 C 4.203938 3.774726 2.490622 1.341376 2.460864 12 H 3.411241 3.837278 3.481570 2.192011 1.090444 13 H 2.164659 3.387843 3.953071 3.454871 2.156160 14 H 4.901943 4.232282 2.779010 2.138103 3.466950 15 S 3.135868 2.944849 3.042442 2.730251 2.325972 16 O 4.401531 4.025382 3.641954 3.050641 2.993883 17 O 2.483070 1.917888 2.498408 2.945909 2.871614 18 H 4.575750 3.467684 2.135789 2.789070 4.232327 19 H 4.855184 4.645625 3.488877 2.134573 2.729036 6 7 8 9 10 6 C 0.000000 7 H 4.831432 0.000000 8 H 2.170874 4.681953 0.000000 9 H 3.397363 2.505329 2.513248 0.000000 10 C 4.184186 1.080624 4.507455 2.688155 0.000000 11 C 3.660769 4.056540 5.277308 4.668952 2.975976 12 H 2.155574 5.604541 4.306605 4.908673 4.664056 13 H 1.090423 5.889356 2.494147 4.296885 5.262213 14 H 4.574564 3.774837 5.958843 4.965514 2.745502 15 S 2.834795 4.739530 3.939015 3.630419 4.105044 16 O 3.936918 5.197080 5.294896 4.694934 4.452092 17 O 2.897497 3.790160 3.155694 2.297424 3.439413 18 H 4.886172 1.803818 5.483475 3.767713 1.081562 19 H 4.031789 5.136556 5.909197 5.607473 4.056002 11 12 13 14 15 11 C 0.000000 12 H 2.668781 0.000000 13 H 4.514279 2.493367 0.000000 14 H 1.079602 3.747669 5.488763 0.000000 15 S 3.636509 2.796989 3.524919 4.381132 0.000000 16 O 3.441574 3.113934 4.616777 4.061505 1.426308 17 O 4.085753 3.717837 3.738991 4.647041 1.471516 18 H 2.746679 4.959203 5.947261 2.141732 4.682222 19 H 1.080035 2.483633 4.696791 1.800985 4.032886 16 17 18 19 16 O 0.000000 17 O 2.633805 0.000000 18 H 4.731397 4.265796 0.000000 19 H 3.649230 4.776363 3.774678 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393236 -2.055868 0.577774 2 6 0 0.902975 -1.392284 -0.535728 3 6 0 1.419602 -0.004797 -0.390128 4 6 0 0.776701 0.800127 0.682188 5 6 0 -0.270105 0.097942 1.456650 6 6 0 -0.217940 -1.282293 1.585843 7 1 0 2.860220 -0.146531 -1.960662 8 1 0 0.328842 -3.138142 0.601186 9 1 0 1.194840 -1.942159 -1.432551 10 6 0 2.404967 0.444792 -1.179107 11 6 0 1.118460 2.067531 0.958194 12 1 0 -0.820527 0.700188 2.180116 13 1 0 -0.748526 -1.782734 2.396435 14 1 0 1.881963 2.611985 0.423242 15 16 0 -1.619754 0.123740 -0.437533 16 8 0 -1.882584 1.512030 -0.632274 17 8 0 -0.795214 -0.815019 -1.214853 18 1 0 2.825068 1.438280 -1.099907 19 1 0 0.649205 2.652292 1.735579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953839 1.1016442 0.9365491 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.743108541003 -3.885028253117 1.091834305612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.706375452654 -2.631036021012 -1.012378511985 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 2.682658315914 -0.009065266199 -0.737234343125 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 1.467751709548 1.512021675183 1.289148069210 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 -0.510425062658 0.185083521447 2.752669087971 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 -0.411847740646 -2.423182513764 2.996808970219 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 5.405033375262 -0.276903122832 -3.705115144547 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 0.621420918122 -5.930228628604 1.136077122821 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 2.257920742008 -3.670149048687 -2.707129864703 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 4.544729417182 0.840534518126 -2.228188752167 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 2.113583223272 3.907067568785 1.810723304464 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 -1.550571001219 1.323163416251 4.119822064852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.414509290496 -3.368879627218 4.528605098638 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 3.556394044577 4.935936049835 0.799811061692 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 -3.060891775542 0.233834271322 -0.826818468726 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 -3.557568489228 2.857322672734 -1.194823762994 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -1.502737513134 -1.540162604158 -2.295740395928 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.338605650421 2.717954454243 -2.078523371558 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.226818851280 5.012106240548 3.279769022612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5554094484 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: "H:\Y3\TS\Exercise 3\extra DA\exo\exo_TS_PM6.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) = 0.953541178330E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.07806 -0.28541 -0.14943 0.33853 0.18686 2 1PX -0.00903 0.00751 -0.01286 -0.05061 0.06063 3 1PY 0.04383 -0.11363 -0.05611 0.06456 0.01340 4 1PZ -0.00472 0.01956 -0.00359 0.05451 -0.11476 5 2 C 1S 0.08538 -0.30688 -0.16302 0.07347 0.37940 6 1PX -0.02477 0.03347 -0.03791 -0.08477 0.03941 7 1PY 0.03191 -0.05143 -0.02827 -0.11759 0.01498 8 1PZ 0.02667 -0.07934 -0.05411 0.10508 0.00061 9 3 C 1S 0.09646 -0.29669 -0.24428 -0.34328 0.25805 10 1PX -0.03863 0.04828 -0.00091 -0.09990 0.08163 11 1PY -0.00439 0.03575 -0.00905 -0.13120 -0.13777 12 1PZ 0.01847 -0.03500 -0.02843 0.05454 -0.14816 13 4 C 1S 0.12207 -0.26232 -0.25379 -0.26366 -0.35631 14 1PX -0.03360 0.00499 -0.00985 -0.11125 0.06780 15 1PY -0.03008 0.07157 0.01765 -0.11324 -0.12605 16 1PZ -0.01254 0.01807 0.00648 0.07670 -0.13455 17 5 C 1S 0.13615 -0.25191 -0.18789 0.16748 -0.33897 18 1PX 0.00150 -0.06301 -0.05363 -0.03950 -0.04873 19 1PY -0.01141 0.07129 0.01120 -0.16969 -0.05825 20 1PZ -0.05514 0.04923 0.02276 0.03360 0.00312 21 6 C 1S 0.09752 -0.28304 -0.16295 0.39602 -0.11289 22 1PX 0.00431 -0.03998 -0.03126 0.01926 0.03156 23 1PY 0.03261 -0.04333 -0.03444 -0.00732 -0.12229 24 1PZ -0.03773 0.08731 0.03376 -0.06430 -0.04832 25 7 H 1S 0.00801 -0.04389 -0.04801 -0.13015 0.12839 26 8 H 1S 0.01824 -0.08181 -0.04335 0.12601 0.07650 27 9 H 1S 0.02077 -0.09667 -0.05224 0.00662 0.17541 28 10 C 1S 0.02797 -0.12917 -0.14397 -0.36944 0.27118 29 1PX -0.01889 0.05782 0.04947 0.08631 -0.05894 30 1PY -0.00557 0.02877 0.01935 0.01328 -0.08015 31 1PZ 0.01253 -0.04593 -0.04697 -0.07878 0.02177 32 11 C 1S 0.04179 -0.10384 -0.14570 -0.28320 -0.36018 33 1PX -0.01343 0.01281 0.01496 -0.00343 0.05882 34 1PY -0.02796 0.06513 0.07021 0.08494 0.10810 35 1PZ -0.00763 0.01556 0.01751 0.04938 -0.00806 36 12 H 1S 0.04512 -0.06917 -0.06751 0.04977 -0.16006 37 13 H 1S 0.02572 -0.08306 -0.04977 0.15432 -0.04952 38 14 H 1S 0.01221 -0.03655 -0.05410 -0.13035 -0.11570 39 15 S 1S 0.61124 0.09350 0.11894 -0.00069 -0.01377 40 1PX 0.10432 -0.14106 0.14513 -0.02201 -0.02974 41 1PY 0.13452 0.27111 -0.30299 0.02926 0.03424 42 1PZ -0.12868 -0.01762 -0.14968 0.05177 -0.03982 43 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 44 1D+1 -0.02005 0.00938 -0.03633 0.00885 -0.00191 45 1D-1 0.01505 -0.02118 0.04639 -0.00978 -0.00683 46 1D+2 -0.05956 -0.04308 0.01937 -0.00413 -0.00795 47 1D-2 -0.05831 -0.00221 -0.02864 0.00223 -0.00450 48 16 O 1S 0.47364 0.42968 -0.33875 0.05211 0.09467 49 1PX 0.07177 0.01582 -0.00628 -0.00253 -0.00488 50 1PY -0.25715 -0.15234 0.07580 -0.01188 -0.02035 51 1PZ 0.02072 0.02009 -0.03886 0.01027 -0.00905 52 17 O 1S 0.37406 -0.27266 0.59729 -0.10083 0.01959 53 1PX -0.09380 -0.01978 -0.13292 0.02323 0.05902 54 1PY 0.16063 -0.01285 0.12041 -0.03725 -0.02321 55 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00277 56 18 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07422 57 19 H 1S 0.01454 -0.03217 -0.04943 -0.09146 -0.15501 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S -0.24216 0.32342 -0.10589 0.11440 -0.23693 2 1PX -0.09565 -0.09888 0.06962 0.05350 -0.02403 3 1PY 0.02704 -0.08048 -0.00936 -0.05524 0.13171 4 1PZ 0.19829 0.16186 -0.17871 -0.08839 0.07237 5 2 C 1S -0.33545 -0.18360 0.25069 0.03585 0.13537 6 1PX 0.05842 -0.05458 0.02294 0.03258 0.13180 7 1PY 0.12470 -0.14163 -0.12688 -0.11892 0.20558 8 1PZ -0.05994 0.06650 -0.16670 0.07629 -0.11327 9 3 C 1S 0.11452 -0.15042 -0.23553 -0.10148 0.18765 10 1PX 0.15806 0.17231 0.10631 0.04906 -0.04401 11 1PY 0.10547 0.14095 -0.17730 -0.00789 -0.17910 12 1PZ -0.11539 -0.08514 -0.21666 -0.03612 -0.06260 13 4 C 1S -0.14364 -0.12560 -0.21662 -0.03474 -0.20505 14 1PX -0.04434 0.13596 -0.14310 -0.08771 0.13459 15 1PY -0.15771 0.24427 0.14899 0.02419 0.07234 16 1PZ -0.02113 0.00194 0.22556 0.04795 -0.10411 17 5 C 1S 0.26474 -0.26038 0.27557 0.04580 -0.13659 18 1PX -0.06631 -0.04461 -0.12058 -0.05998 -0.12162 19 1PY -0.15817 -0.10305 0.05349 0.10344 -0.22542 20 1PZ 0.07082 0.06086 0.16305 -0.06818 0.08530 21 6 C 1S 0.29882 0.26220 -0.04298 -0.15156 0.21144 22 1PX -0.07636 0.01633 -0.08180 0.01038 -0.11089 23 1PY 0.13500 -0.25074 0.19097 0.00722 0.01533 24 1PZ 0.09297 -0.02088 0.09136 -0.08067 0.13658 25 7 H 1S 0.16670 0.11901 0.18435 0.08555 -0.14790 26 8 H 1S -0.11859 0.19701 -0.04710 0.08135 -0.18727 27 9 H 1S -0.14880 -0.07830 0.24037 0.01706 0.07497 28 10 C 1S 0.37683 0.25401 0.17504 0.10572 -0.22437 29 1PX -0.01631 0.06094 0.11017 0.06736 -0.15780 30 1PY -0.00806 0.06973 -0.04460 0.01532 -0.12652 31 1PZ 0.01200 -0.02093 -0.14258 -0.05520 0.09130 32 11 C 1S -0.31332 0.32630 0.18665 -0.00416 0.24493 33 1PX 0.01845 0.05545 -0.03889 -0.02793 0.09331 34 1PY 0.03380 0.06695 0.13316 0.01894 0.20251 35 1PZ 0.00026 -0.01790 0.10708 0.02073 0.00353 36 12 H 1S 0.11425 -0.11200 0.24348 0.04733 -0.06643 37 13 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 38 14 H 1S -0.12194 0.20296 0.08705 -0.00996 0.20651 39 15 S 1S 0.04862 -0.00909 -0.07788 0.48626 0.16513 40 1PX 0.00663 -0.04611 -0.00323 0.00170 -0.02102 41 1PY -0.02470 -0.02003 0.01871 -0.05944 -0.01556 42 1PZ 0.02895 -0.06762 0.04457 0.06963 -0.00785 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 0.00059 -0.00780 0.00485 0.00259 -0.00358 45 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00294 -0.01172 -0.00242 0.00999 0.00393 47 1D-2 0.00062 -0.00756 0.00103 0.00606 -0.00179 48 16 O 1S -0.05661 0.04161 0.08318 -0.46899 -0.14907 49 1PX -0.00088 -0.01637 -0.00745 0.04827 0.00594 50 1PY -0.00394 -0.00394 0.03587 -0.22340 -0.09510 51 1PZ 0.00643 -0.01891 0.01488 0.05228 0.00177 52 17 O 1S -0.05034 0.05063 0.13592 -0.46265 -0.15590 53 1PX -0.06758 -0.08123 0.09715 -0.18350 -0.01972 54 1PY 0.04205 -0.00056 -0.08564 0.16101 0.08156 55 1PZ -0.00739 -0.02127 -0.03066 0.16085 0.04602 56 18 H 1S 0.16066 0.17274 0.08384 0.07090 -0.19840 57 19 H 1S -0.13802 0.15015 0.18451 0.01921 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.05134 -0.05322 0.17619 0.04394 -0.02460 2 1PX 0.00565 0.04694 0.10238 -0.22738 0.02606 3 1PY 0.37515 -0.04645 -0.13193 -0.10994 -0.09774 4 1PZ -0.05543 -0.27918 -0.07041 0.06434 -0.05877 5 2 C 1S -0.01777 0.08524 -0.12957 -0.10494 0.04554 6 1PX -0.14259 -0.14219 0.02160 -0.21239 0.05811 7 1PY 0.10355 -0.26796 -0.00671 0.15059 0.01231 8 1PZ 0.22021 -0.05039 0.25293 -0.11552 0.01721 9 3 C 1S -0.10192 -0.05144 0.19261 0.06045 -0.01378 10 1PX -0.10625 -0.03435 0.17824 -0.09636 -0.11207 11 1PY -0.05215 0.28948 0.06609 0.07542 -0.03538 12 1PZ 0.09405 0.14279 -0.02831 -0.15026 0.02905 13 4 C 1S -0.10776 0.00356 -0.20195 -0.07732 0.01245 14 1PX -0.01867 0.20460 0.02314 -0.15948 -0.02566 15 1PY -0.13195 0.01878 -0.13042 0.00023 0.02378 16 1PZ -0.03498 -0.23209 -0.02449 -0.13320 -0.08833 17 5 C 1S -0.02497 0.03193 0.19431 0.00642 -0.01797 18 1PX 0.08838 -0.18995 -0.13261 -0.20707 -0.09510 19 1PY -0.22107 -0.18502 0.05592 0.16347 0.04565 20 1PZ -0.17319 0.10072 0.16671 -0.14047 -0.00417 21 6 C 1S -0.02568 0.00247 -0.16635 -0.06182 -0.01403 22 1PX 0.13863 -0.17857 0.07038 -0.10998 -0.13513 23 1PY 0.20472 0.20146 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-0.01573 0.01901 -0.00640 0.01883 44 1D+1 0.00696 0.00168 -0.01657 0.00020 0.00072 45 1D-1 0.03849 0.01424 -0.04612 0.00329 0.00695 46 1D+2 -0.01769 -0.01381 0.01103 0.00040 0.02010 47 1D-2 -0.04268 -0.02790 0.04993 -0.00848 -0.00593 48 16 O 1S 0.15562 -0.02207 -0.11523 0.02898 0.04480 49 1PX -0.18849 -0.15504 0.36796 -0.03639 -0.13894 50 1PY 0.18151 -0.07411 -0.10736 0.03685 0.07099 51 1PZ 0.18297 0.09346 -0.19441 -0.02588 -0.06798 52 17 O 1S -0.03169 0.06170 -0.01910 -0.03925 -0.03519 53 1PX -0.14956 -0.02189 0.22518 -0.03992 -0.08639 54 1PY -0.22464 -0.11552 0.27617 -0.01803 0.03503 55 1PZ 0.30944 0.03263 -0.14434 0.08262 -0.03472 56 18 H 1S -0.16849 0.10078 -0.00878 0.27112 0.15717 57 19 H 1S -0.08176 -0.02852 -0.08707 0.28992 -0.22510 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01391 0.02473 -0.02008 -0.01444 0.01773 2 1PX 0.23393 -0.00034 -0.00235 -0.17047 0.02161 3 1PY 0.03474 -0.27172 -0.10086 0.00941 0.15155 4 1PZ 0.11083 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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 O 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 C -0.339786 2 C 0.122735 3 C -0.021879 4 C 0.069602 5 C -0.345788 6 C -0.005674 7 H 0.156598 8 H 0.166727 9 H 0.143175 10 C -0.319841 11 C -0.358031 12 H 0.167771 13 H 0.136610 14 H 0.158951 15 S 1.169941 16 O -0.612422 17 O -0.610828 18 H 0.161125 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173060 2 C 0.265910 3 C -0.021879 4 C 0.069602 5 C -0.178017 6 C 0.130935 10 C -0.002118 11 C -0.038064 15 S 1.169941 16 O -0.612422 17 O -0.610828 APT charges: 1 1 C -0.749231 2 C 0.317552 3 C -0.021362 4 C 0.124561 5 C -0.604705 6 C 0.315955 7 H 0.211952 8 H 0.217135 9 H 0.142619 10 C -0.384155 11 C -0.441918 12 H 0.180116 13 H 0.156105 14 H 0.158402 15 S 1.197197 16 O -0.678049 17 O -0.518490 18 H 0.162697 19 H 0.213623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532096 2 C 0.460171 3 C -0.021362 4 C 0.124561 5 C -0.424589 6 C 0.472060 10 C -0.009506 11 C -0.069893 15 S 1.197197 16 O -0.678049 17 O -0.518490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6152 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495554094484D+02 E-N=-6.274445188460D+02 KE=-3.453930385581D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927414 2 O -1.107201 -1.027375 3 O -1.071312 -0.931039 4 O -1.014356 -1.021958 5 O -0.990060 -1.003303 6 O -0.899029 -0.909160 7 O -0.848101 -0.862473 8 O -0.772128 -0.773509 9 O -0.748546 -0.638205 10 O -0.716589 -0.719274 11 O -0.633579 -0.629357 12 O -0.607324 -0.580551 13 O -0.601196 -0.604327 14 O -0.586717 -0.497727 15 O -0.546538 -0.405674 16 O -0.539333 -0.464969 17 O -0.525070 -0.511741 18 O -0.518669 -0.434595 19 O -0.510345 -0.528872 20 O -0.490994 -0.485154 21 O -0.471884 -0.380336 22 O -0.454011 -0.435159 23 O -0.443490 -0.394809 24 O -0.433315 -0.382214 25 O -0.426177 -0.355332 26 O -0.402676 -0.386087 27 O -0.369121 -0.361201 28 O -0.350105 -0.281342 29 O -0.307685 -0.336496 30 V -0.030771 -0.282000 31 V -0.015045 -0.177746 32 V 0.022355 -0.140867 33 V 0.028392 -0.244964 34 V 0.044688 -0.247386 35 V 0.084179 -0.212020 36 V 0.101590 -0.067996 37 V 0.133933 -0.221187 38 V 0.138730 -0.224527 39 V 0.152068 -0.239700 40 V 0.166329 -0.180799 41 V 0.173049 -0.214219 42 V 0.188406 -0.249071 43 V 0.195932 -0.212932 44 V 0.208026 -0.210091 45 V 0.209864 -0.233985 46 V 0.211688 -0.217185 47 V 0.214687 -0.225431 48 V 0.219734 -0.241870 49 V 0.222775 -0.243514 50 V 0.227002 -0.244668 51 V 0.228412 -0.232244 52 V 0.238940 -0.253141 53 V 0.275054 -0.067950 54 V 0.285039 -0.126674 55 V 0.290439 -0.107165 56 V 0.297722 -0.108783 57 V 0.326602 -0.045365 Total kinetic energy from orbitals=-3.453930385581D+01 Exact polarizability: 93.820 -11.174 130.090 -19.070 6.238 92.235 Approx polarizability: 69.717 -17.877 123.317 -17.774 5.520 75.237 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 --- -482.8287 -1.6695 -1.3853 -0.0455 0.0462 0.4018 Low frequencies --- 1.9360 53.3868 97.5693 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8990680 14.0372897 46.6111044 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 -- -482.8287 53.3868 97.5693 Red. masses -- 9.3138 4.0847 6.4759 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8288 0.2384 1.9929 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.07 -0.02 -0.01 -0.07 -0.05 0.06 0.03 2 6 0.45 -0.19 0.25 -0.02 0.00 -0.06 0.02 0.01 0.03 3 6 0.02 -0.04 0.02 0.07 -0.04 0.02 0.06 0.00 0.00 4 6 0.01 -0.02 0.00 -0.01 0.01 -0.07 0.11 0.02 0.01 5 6 0.24 -0.05 0.29 0.05 -0.01 -0.01 -0.02 0.11 -0.07 6 6 -0.02 0.07 0.05 0.04 -0.01 -0.03 -0.07 0.11 -0.02 7 1 0.03 0.00 0.03 0.32 -0.17 0.25 0.04 -0.07 -0.01 8 1 -0.28 -0.01 -0.07 -0.07 -0.01 -0.10 -0.07 0.07 0.07 9 1 0.31 -0.08 0.14 -0.06 0.03 -0.08 0.03 -0.03 0.06 10 6 -0.02 0.02 -0.01 0.25 -0.14 0.19 0.07 -0.05 -0.02 11 6 -0.01 0.00 -0.02 -0.15 0.08 -0.21 0.32 -0.06 0.14 12 1 0.11 0.02 0.13 0.08 -0.02 0.03 -0.04 0.16 -0.13 13 1 -0.22 -0.06 -0.16 0.07 -0.02 -0.01 -0.13 0.16 -0.03 14 1 -0.05 0.01 -0.06 -0.21 0.10 -0.28 0.45 -0.16 0.24 15 16 -0.07 0.02 -0.13 -0.02 0.01 0.04 -0.03 -0.06 -0.05 16 8 -0.04 0.01 0.01 -0.13 0.00 0.14 -0.41 -0.12 0.07 17 8 -0.36 0.13 -0.14 0.00 0.09 -0.02 0.10 0.09 -0.08 18 1 -0.11 0.06 -0.09 0.35 -0.19 0.28 0.10 -0.06 -0.04 19 1 0.01 -0.01 0.00 -0.21 0.12 -0.28 0.38 -0.05 0.17 4 5 6 A A A Frequencies -- 146.6856 181.2541 222.1808 Red. masses -- 6.8157 10.3154 5.5498 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2177 0.3203 14.9015 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 2 6 -0.04 0.09 -0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 3 6 0.01 0.07 -0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 4 6 0.04 0.04 0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 5 6 0.06 0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 6 6 0.12 0.01 -0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 7 1 0.24 0.01 0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 8 1 0.10 0.04 -0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 9 1 -0.12 0.16 -0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 10 6 0.20 0.00 0.17 0.11 0.03 0.06 -0.06 0.00 0.04 11 6 0.14 -0.02 0.13 0.12 0.04 0.03 0.03 0.10 -0.01 12 1 0.07 -0.03 0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 13 1 0.18 -0.04 -0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 14 1 0.16 -0.01 0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 15 16 -0.14 -0.01 0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 16 8 0.00 -0.03 -0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 17 8 -0.25 -0.14 0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 18 1 0.32 -0.06 0.32 0.13 0.02 0.09 0.07 -0.06 0.13 19 1 0.21 -0.07 0.21 0.11 0.05 0.02 0.15 0.11 0.04 7 8 9 A A A Frequencies -- 252.8460 296.5387 327.8678 Red. masses -- 4.6269 11.4251 3.0715 Frc consts -- 0.1743 0.5919 0.1945 IR Inten -- 13.9146 40.5945 16.3023 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 0.12 -0.07 0.00 -0.07 0.02 -0.03 0.03 2 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 -0.03 -0.03 -0.01 3 6 -0.13 0.01 -0.05 -0.03 0.01 -0.02 -0.01 -0.05 0.02 4 6 -0.10 0.01 -0.03 0.02 0.02 0.01 -0.02 -0.06 0.02 5 6 -0.02 -0.02 0.03 0.03 0.02 0.01 -0.01 -0.03 0.04 6 6 0.24 0.00 0.16 -0.13 0.01 -0.11 0.02 -0.04 0.03 7 1 0.02 -0.18 0.11 0.11 0.27 0.07 0.10 0.40 0.06 8 1 0.38 0.01 0.24 -0.13 0.00 -0.10 0.06 -0.03 0.04 9 1 -0.21 -0.01 -0.05 0.11 0.00 -0.01 -0.04 -0.03 -0.02 10 6 0.00 -0.11 0.05 0.00 0.15 0.10 -0.04 0.19 0.12 11 6 0.00 -0.04 0.10 0.04 0.03 -0.06 0.16 -0.06 -0.20 12 1 -0.10 -0.04 -0.03 0.02 0.02 0.00 0.00 -0.03 0.04 13 1 0.47 -0.01 0.30 -0.29 0.01 -0.22 0.05 -0.05 0.04 14 1 -0.01 -0.02 0.12 0.01 0.01 -0.12 0.19 -0.27 -0.37 15 16 -0.01 0.05 -0.17 0.27 0.12 -0.13 -0.09 0.00 -0.06 16 8 -0.02 0.07 0.10 -0.20 0.04 0.21 0.02 0.03 0.01 17 8 -0.04 -0.03 -0.08 -0.21 -0.50 0.21 0.08 0.03 0.07 18 1 0.11 -0.16 0.08 -0.05 0.16 0.27 -0.21 0.25 0.31 19 1 0.07 -0.11 0.20 0.10 0.06 -0.04 0.32 0.15 -0.26 10 11 12 A A A Frequencies -- 335.0035 401.4666 427.4353 Red. masses -- 7.2726 2.5834 3.0209 Frc consts -- 0.4809 0.2453 0.3252 IR Inten -- 72.0401 0.0320 2.6787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 2 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 3 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 4 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 5 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.01 -0.10 6 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 7 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 8 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 9 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 10 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 11 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 12 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 13 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 14 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 15 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 16 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 17 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 18 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 19 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 13 14 15 A A A Frequencies -- 455.3213 490.9915 550.0975 Red. masses -- 2.7433 3.6157 3.3723 Frc consts -- 0.3351 0.5136 0.6013 IR Inten -- 7.1868 3.2496 3.2741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 -0.06 -0.12 0.10 2 6 0.08 -0.04 0.03 0.07 0.17 0.01 -0.08 0.10 0.17 3 6 -0.02 0.00 0.13 0.12 0.12 0.01 0.07 0.10 -0.01 4 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 0.06 0.06 -0.01 5 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 0.06 -0.14 -0.14 6 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 -0.04 -0.17 0.09 7 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 0.31 -0.09 0.21 8 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 -0.13 -0.07 9 1 0.16 0.07 -0.01 0.09 0.14 0.03 -0.10 0.10 0.16 10 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 0.07 0.06 -0.04 11 6 0.07 0.09 0.01 0.01 -0.14 -0.08 0.05 0.07 -0.02 12 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.05 0.02 -0.13 -0.17 13 1 0.42 0.03 0.17 0.21 -0.17 0.21 -0.08 -0.03 0.13 14 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 -0.23 0.20 -0.30 15 16 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 16 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 17 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 -0.06 -0.02 -0.08 18 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 -0.15 0.18 -0.31 19 1 0.04 0.21 -0.10 0.04 0.09 -0.24 0.34 -0.04 0.24 16 17 18 A A A Frequencies -- 596.8318 603.7238 720.9668 Red. masses -- 1.1844 1.4058 3.5496 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4585 5.3242 5.5961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 2 6 -0.05 0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 3 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 4 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 5 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 6 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 7 1 0.24 -0.09 0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 8 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 9 1 -0.09 0.02 -0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 10 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.03 -0.03 11 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 12 1 0.15 -0.03 0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 13 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 14 1 0.43 -0.19 0.42 0.21 -0.07 0.19 -0.03 -0.02 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 18 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 0.06 0.00 0.00 19 1 -0.39 0.18 -0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 19 20 21 A A A Frequencies -- 779.3202 823.6057 840.7449 Red. masses -- 1.4029 5.1097 2.8440 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2427 0.7727 1.6238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 2 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 3 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 4 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 5 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 6 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 7 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 8 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 9 1 0.49 -0.13 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 10 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 11 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 13 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 14 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 15 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 17 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 18 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 19 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1275 916.8265 947.1523 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6259 2.7877 7.9030 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.07 0.08 0.04 0.05 0.02 -0.01 -0.02 2 6 0.02 -0.06 -0.04 0.03 0.00 0.01 -0.03 0.12 0.07 3 6 0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 -0.04 0.00 4 6 -0.03 0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 5 6 -0.03 0.00 0.05 -0.07 -0.01 -0.06 -0.03 0.02 0.05 6 6 0.05 -0.02 0.04 -0.07 -0.02 -0.03 0.02 0.00 -0.04 7 1 0.09 0.11 -0.08 0.09 0.07 -0.01 0.36 0.39 -0.17 8 1 -0.68 0.04 -0.28 -0.35 0.05 -0.21 0.06 -0.01 -0.19 9 1 0.06 -0.17 0.04 -0.26 0.04 -0.10 0.29 0.09 0.18 10 6 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 -0.01 -0.13 -0.06 11 6 0.00 0.05 0.03 0.01 0.02 0.01 0.02 0.00 -0.03 12 1 -0.03 -0.06 0.10 0.56 -0.07 0.48 -0.18 -0.02 -0.04 13 1 -0.38 -0.10 -0.27 0.28 -0.01 0.21 0.06 -0.08 -0.06 14 1 0.05 -0.04 -0.01 -0.05 0.03 -0.06 -0.01 0.14 0.09 15 16 -0.05 0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 16 8 -0.04 0.14 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 17 8 0.10 -0.15 -0.13 -0.02 0.03 0.02 -0.01 0.01 0.00 18 1 -0.02 0.01 0.08 -0.09 0.00 0.12 -0.42 0.06 0.45 19 1 0.06 0.15 -0.02 0.01 0.07 -0.02 -0.08 -0.14 0.03 25 26 27 A A A Frequencies -- 949.8971 980.5345 989.3735 Red. masses -- 1.5537 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4813 2.6696 47.8319 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 2 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 3 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 4 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 8 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 9 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.62 -0.27 0.35 10 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 11 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 12 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 13 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 14 1 -0.04 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 15 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 17 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 18 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 19 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 28 29 30 A A A Frequencies -- 1028.5603 1039.6182 1138.6172 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0687 102.9076 7.8812 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 3 6 0.02 -0.01 0.02 0.04 -0.02 0.03 -0.01 0.02 0.01 4 6 -0.04 0.02 -0.04 0.01 0.00 0.01 0.03 0.00 -0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 7 1 0.14 -0.08 0.14 0.44 -0.23 0.43 0.02 0.03 -0.01 8 1 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.08 -0.12 -0.23 9 1 0.04 -0.01 0.02 0.06 -0.01 0.02 0.33 0.47 -0.25 10 6 -0.04 0.02 -0.04 -0.11 0.06 -0.11 0.00 0.00 0.00 11 6 0.11 -0.05 0.11 -0.04 0.02 -0.03 -0.01 0.01 0.02 12 1 -0.06 0.01 -0.06 0.03 -0.01 0.03 0.27 0.59 -0.16 13 1 0.03 0.01 0.02 -0.02 0.00 -0.01 -0.11 0.05 0.10 14 1 -0.45 0.20 -0.43 0.15 -0.07 0.15 0.00 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.16 -0.08 0.14 0.45 -0.22 0.42 0.00 0.00 -0.01 19 1 -0.44 0.22 -0.43 0.16 -0.07 0.15 0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1861 1168.0774 1182.6672 Red. masses -- 1.4809 9.6175 1.0942 Frc consts -- 1.1463 7.7313 0.9017 IR Inten -- 31.9633 180.9352 7.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 -0.01 0.02 0.00 2 6 0.02 -0.04 -0.08 0.09 0.00 0.02 -0.01 0.00 0.03 3 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 -0.06 0.00 0.06 0.01 0.00 -0.02 0.04 0.00 -0.04 5 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 -0.01 -0.02 0.00 6 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 7 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 0.01 0.00 8 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 -0.28 0.05 0.56 9 1 0.20 0.34 -0.24 -0.24 -0.09 -0.03 0.07 0.20 -0.07 10 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 -0.01 0.00 11 6 0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 0.01 12 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 0.09 0.17 -0.09 13 1 -0.14 0.45 0.20 -0.02 -0.03 0.00 0.21 -0.62 -0.26 14 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 0.01 -0.04 -0.03 15 16 -0.01 0.03 0.00 -0.12 0.32 0.03 -0.01 0.01 0.00 16 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 -0.02 0.00 17 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 0.01 -0.01 -0.01 18 1 -0.07 0.02 0.07 0.01 -0.01 0.00 -0.03 0.00 0.03 19 1 -0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1243.9547 1305.8648 1328.8544 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6718 15.7661 19.1436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.01 0.05 -0.01 0.04 0.01 2 6 0.01 -0.02 -0.04 -0.02 -0.09 0.00 -0.01 0.01 0.04 3 6 0.01 0.11 0.06 -0.02 0.05 0.04 -0.02 -0.08 -0.02 4 6 -0.08 0.00 0.08 -0.03 0.02 0.04 -0.06 -0.03 0.05 5 6 0.03 -0.01 -0.02 0.05 0.05 -0.05 0.02 -0.03 -0.02 6 6 0.01 -0.02 -0.01 -0.02 0.04 0.02 0.02 0.01 -0.03 7 1 0.11 0.11 -0.05 0.24 0.30 -0.09 0.25 0.34 -0.09 8 1 -0.02 -0.02 0.02 0.19 -0.01 -0.40 0.02 0.03 -0.02 9 1 -0.25 -0.55 0.21 0.07 0.14 -0.10 0.06 0.16 -0.04 10 6 0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 11 6 0.02 -0.02 -0.03 0.01 0.00 -0.01 0.00 -0.03 -0.02 12 1 0.30 0.56 -0.27 -0.05 -0.17 0.06 0.09 0.11 -0.08 13 1 0.02 -0.04 -0.02 0.13 -0.39 -0.15 0.02 0.01 -0.03 14 1 -0.01 0.08 0.06 0.06 -0.26 -0.19 -0.10 0.41 0.31 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.02 0.08 0.19 -0.07 -0.23 0.32 -0.12 -0.40 19 1 -0.08 -0.13 0.02 -0.24 -0.31 0.09 0.25 0.32 -0.11 37 38 39 A A A Frequencies -- 1344.5219 1371.1356 1433.9741 Red. masses -- 1.3759 2.4255 4.2645 Frc consts -- 1.4654 2.6867 5.1665 IR Inten -- 4.7589 26.3478 10.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 2 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 3 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 5 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 6 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 7 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 8 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 9 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 10 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 11 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 12 1 0.05 0.13 -0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 13 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 14 1 0.09 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.28 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 19 1 -0.24 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.2136 1600.3883 1761.1686 Red. masses -- 9.7061 8.6316 9.9172 Frc consts -- 12.7167 13.0255 18.1235 IR Inten -- 233.3268 50.8409 3.2484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 2 6 0.21 0.11 -0.22 -0.16 -0.22 0.26 0.00 -0.02 -0.01 3 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 4 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 5 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 6 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 8 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 9 1 0.09 0.15 -0.24 0.01 0.16 0.07 0.04 0.02 -0.04 10 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 11 6 -0.01 0.01 0.02 -0.02 -0.06 -0.01 -0.13 -0.49 -0.11 12 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 13 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 14 1 0.01 -0.07 -0.01 -0.05 0.00 0.04 -0.19 -0.14 0.14 15 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 19 1 0.01 0.05 -0.01 0.03 0.00 -0.03 0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6215 2723.0388 2728.1421 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0441 4.7818 4.8015 IR Inten -- 3.6867 37.0374 40.8654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.48 0.24 -0.38 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.17 0.20 0.30 -0.32 -0.48 0.03 -0.04 -0.05 8 1 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.07 0.09 -0.03 -0.04 0.08 0.13 0.00 0.00 0.00 10 6 -0.39 -0.18 0.31 0.00 0.08 0.04 0.00 0.01 0.00 11 6 0.05 0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 12 1 -0.04 -0.01 0.03 -0.01 0.01 0.01 0.06 -0.07 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 14 1 0.07 0.05 -0.05 0.05 0.04 -0.04 -0.50 -0.40 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.27 -0.03 -0.31 -0.65 -0.02 -0.03 -0.07 0.00 19 1 -0.07 0.02 0.08 0.03 -0.04 -0.05 -0.26 0.40 0.47 46 47 48 A A A Frequencies -- 2736.1254 2743.3492 2753.0300 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1851 23.7552 127.2295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 7 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 9 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 13 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 14 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.05 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 19 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0388 2779.5095 2788.2665 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3951 220.5015 122.7758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.07 -0.09 -0.28 0.35 0.47 0.14 -0.18 -0.24 8 1 0.05 0.94 -0.03 0.01 0.13 0.00 0.00 -0.08 0.00 9 1 -0.04 0.07 0.11 -0.01 0.02 0.04 0.01 -0.02 -0.03 10 6 -0.01 0.00 0.01 0.04 0.02 -0.04 -0.02 -0.01 0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 12 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 13 1 0.10 0.10 -0.16 0.01 0.01 -0.01 -0.02 -0.02 0.04 14 1 0.02 0.02 -0.01 0.22 0.16 -0.15 0.43 0.30 -0.30 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.11 0.01 -0.23 -0.54 -0.04 0.12 0.28 0.02 19 1 -0.01 0.01 0.01 -0.15 0.18 0.24 -0.28 0.35 0.47 ------------------- - 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 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.209501638.225081927.01188 X 0.99023 0.11604 -0.07727 Y -0.11452 0.99313 0.02388 Z 0.07951 -0.01479 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29538 1.10164 0.93655 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.38 211.05 260.78 319.67 (Kelvin) 363.79 426.65 471.73 481.99 577.62 614.98 655.11 706.43 791.47 858.71 868.62 1037.31 1121.27 1184.98 1209.64 1231.78 1319.11 1362.74 1366.69 1410.77 1423.49 1479.87 1495.78 1638.21 1649.10 1680.60 1701.59 1789.77 1878.85 1911.92 1934.46 1972.76 2063.17 2145.52 2302.60 2533.93 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115986D-43 -43.935594 -101.165444 Total V=0 0.276684D+17 16.441984 37.859068 Vib (Bot) 0.180471D-57 -57.743592 -132.959534 Vib (Bot) 1 0.387086D+01 0.587807 1.353477 Vib (Bot) 2 0.210438D+01 0.323125 0.744022 Vib (Bot) 3 0.138365D+01 0.141025 0.324722 Vib (Bot) 4 0.110764D+01 0.044397 0.102228 Vib (Bot) 5 0.889465D+00 -0.050871 -0.117135 Vib (Bot) 6 0.770854D+00 -0.113028 -0.260257 Vib (Bot) 7 0.642566D+00 -0.192082 -0.442286 Vib (Bot) 8 0.570628D+00 -0.243647 -0.561017 Vib (Bot) 9 0.556019D+00 -0.254910 -0.586953 Vib (Bot) 10 0.443486D+00 -0.353120 -0.813089 Vib (Bot) 11 0.408452D+00 -0.388859 -0.895381 Vib (Bot) 12 0.374998D+00 -0.425971 -0.980835 Vib (Bot) 13 0.337404D+00 -0.471850 -1.086474 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254373 Vib (Bot) 15 0.251002D+00 -0.600322 -1.382293 Vib (Bot) 16 0.246384D+00 -0.608388 -1.400866 Vib (V=0) 0.430513D+03 2.633987 6.064979 Vib (V=0) 1 0.440302D+01 0.643751 1.482290 Vib (V=0) 2 0.266297D+01 0.425366 0.979441 Vib (V=0) 3 0.197122D+01 0.294734 0.678650 Vib (V=0) 4 0.171526D+01 0.234330 0.539565 Vib (V=0) 5 0.152037D+01 0.181948 0.418952 Vib (V=0) 6 0.141881D+01 0.151925 0.349820 Vib (V=0) 7 0.131418D+01 0.118655 0.273214 Vib (V=0) 8 0.125869D+01 0.099920 0.230075 Vib (V=0) 9 0.124777D+01 0.096134 0.221357 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114563D+01 0.059043 0.135951 Vib (V=0) 12 0.112500D+01 0.051152 0.117782 Vib (V=0) 13 0.110319D+01 0.042651 0.098208 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057765 Vib (V=0) 16 0.105741D+01 0.024243 0.055822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750730D+06 5.875484 13.528801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004449 0.000001618 0.000010557 2 6 0.000006671 0.000002985 -0.000006960 3 6 -0.000002711 0.000001003 -0.000006080 4 6 -0.000002265 0.000002644 -0.000002170 5 6 0.000000236 -0.000002432 0.000001653 6 6 0.000004907 -0.000010475 -0.000003302 7 1 -0.000000128 -0.000000047 -0.000000136 8 1 0.000000113 0.000000333 0.000000412 9 1 0.000001567 -0.000001668 0.000000285 10 6 0.000003238 -0.000001460 0.000005020 11 6 -0.000000338 -0.000001013 -0.000002199 12 1 0.000001681 0.000000279 0.000001211 13 1 0.000000861 0.000000035 0.000000327 14 1 -0.000000323 -0.000000135 -0.000000300 15 16 -0.000019384 0.000007453 -0.000000587 16 8 0.000002318 0.000004859 -0.000000556 17 8 0.000008322 -0.000003974 0.000002475 18 1 -0.000000202 -0.000000015 0.000000259 19 1 -0.000000113 0.000000010 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019384 RMS 0.000004309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030245 RMS 0.000004842 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 --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05445 0.07219 0.07904 0.08497 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15125 0.16088 Eigenvalues --- 0.18493 0.22378 0.25907 0.26451 0.26827 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28524 0.36632 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53860 0.62496 0.75611 0.76645 Eigenvalues --- 0.81678 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 -0.76462 0.23249 0.18913 -0.18352 -0.16936 D37 R1 R11 D1 D30 1 -0.16463 0.16223 0.15556 0.15017 0.14114 Angle between quadratic step and forces= 78.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054602 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00001 0.00000 0.00002 0.00002 2.63214 R2 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62428 0.00001 0.00000 -0.00004 -0.00004 3.62425 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78076 0.00002 0.00000 0.00003 0.00003 2.78079 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08653 0.00000 0.00000 -0.00007 -0.00007 2.08647 A5 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A6 1.67341 0.00001 0.00000 -0.00002 -0.00002 1.67340 A7 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A8 1.63226 -0.00001 0.00000 0.00009 0.00009 1.63235 A9 1.66839 0.00000 0.00000 0.00002 0.00002 1.66841 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A14 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A15 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A16 2.08792 0.00000 0.00000 0.00006 0.00006 2.08798 A17 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A18 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 -0.00001 0.00000 -0.00004 -0.00004 2.28108 A29 2.09568 0.00003 0.00000 0.00015 0.00015 2.09583 D1 0.53174 0.00000 0.00000 0.00008 0.00008 0.53181 D2 -2.91654 0.00000 0.00000 -0.00003 -0.00003 -2.91657 D3 -1.16879 0.00000 0.00000 -0.00001 -0.00001 -1.16880 D4 -2.77187 0.00000 0.00000 0.00010 0.00010 -2.77177 D5 0.06303 0.00000 0.00000 -0.00001 -0.00001 0.06303 D6 1.81079 0.00000 0.00000 0.00001 0.00001 1.81080 D7 -0.02244 0.00000 0.00000 0.00011 0.00011 -0.02233 D8 2.99118 0.00000 0.00000 0.00013 0.00013 2.99131 D9 -3.00293 0.00000 0.00000 0.00009 0.00009 -3.00284 D10 0.01069 0.00000 0.00000 0.00011 0.00011 0.01080 D11 -0.51146 0.00000 0.00000 -0.00050 -0.00050 -0.51195 D12 2.61820 0.00000 0.00000 -0.00072 -0.00072 2.61748 D13 2.92550 0.00000 0.00000 -0.00039 -0.00039 2.92510 D14 -0.22804 0.00000 0.00000 -0.00061 -0.00061 -0.22865 D15 1.21280 0.00001 0.00000 -0.00047 -0.00047 1.21234 D16 -1.94073 0.00000 0.00000 -0.00069 -0.00069 -1.94142 D17 1.12038 0.00000 0.00000 0.00000 0.00000 1.12037 D18 -0.97756 0.00000 0.00000 0.00005 0.00005 -0.97750 D19 -3.03356 0.00000 0.00000 0.00001 0.00001 -3.03355 D20 0.01226 0.00000 0.00000 0.00068 0.00068 0.01294 D21 3.13774 0.00000 0.00000 0.00074 0.00074 3.13848 D22 -3.11693 0.00001 0.00000 0.00092 0.00092 -3.11602 D23 0.00855 0.00000 0.00000 0.00097 0.00097 0.00952 D24 0.02135 0.00000 0.00000 0.00018 0.00018 0.02153 D25 -3.12235 0.00000 0.00000 0.00017 0.00017 -3.12218 D26 -3.13330 0.00000 0.00000 -0.00006 -0.00006 -3.13336 D27 0.00619 0.00000 0.00000 -0.00007 -0.00007 0.00612 D28 0.47677 0.00000 0.00000 -0.00052 -0.00052 0.47625 D29 -3.03990 0.00000 0.00000 -0.00046 -0.00046 -3.04035 D30 -2.64906 0.00000 0.00000 -0.00057 -0.00057 -2.64963 D31 0.11746 0.00000 0.00000 -0.00051 -0.00051 0.11695 D32 0.00746 0.00000 0.00000 0.00004 0.00004 0.00750 D33 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D34 3.13198 0.00000 0.00000 0.00010 0.00010 3.13208 D35 -0.01992 0.00000 0.00000 0.00006 0.00006 -0.01985 D36 -0.49166 0.00000 0.00000 0.00010 0.00010 -0.49156 D37 2.77936 0.00000 0.00000 0.00008 0.00008 2.77944 D38 3.04092 0.00000 0.00000 0.00003 0.00003 3.04095 D39 0.02875 0.00000 0.00000 0.00001 0.00001 0.02877 D40 1.84509 -0.00001 0.00000 -0.00014 -0.00014 1.84495 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001515 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.083183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,19) 1.08 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.956 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9611 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4215 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5496 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9706 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8794 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2138 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5217 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5915 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1692 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7077 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1193 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2462 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.346 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4012 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6291 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2534 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.444 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7074 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3791 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5011 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5073 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.4155 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.6918 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.2968 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0091 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6986 -DE/DX = 0.0 ! ! A29 A(2,17,15) 120.0736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4663 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.1057 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -66.9665 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -158.8166 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.6115 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 103.7507 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2859 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 171.382 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0553 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.6126 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3043 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 150.0116 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 167.6185 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -13.0656 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 69.4886 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -111.1956 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 64.1928 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) -56.0098 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) -173.8103 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7023 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.7793 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -178.5871 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.4899 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.2232 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -178.8972 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5247 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.3549 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.3169 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.1733 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -151.7797 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 6.7301 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 0.4274 -DE/DX = 0.0 ! ! D33 D(3,4,11,19) 179.837 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 179.4493 -DE/DX = 0.0 ! ! D35 D(5,4,11,19) -1.1411 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.17 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 159.2458 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.2316 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 1.6474 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) 105.7159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|DT2315|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.5249339524,-2.0365001284,0.5520043911|C,0. 9831807892,-1.3310135897,-0.5581134875|C,1.4134214866,0.0844711168,-0. 401527813|C,0.7303352632,0.836652619,0.6841524159|C,-0.2642741197,0.06 25651656,1.4588778104|C,-0.1250595889,-1.3129659106,1.5728696281|H,2.8 472095003,0.0490755705,-1.9842627735|H,0.5283700911,-3.1208652369,0.56 42940473|H,1.3014491134,-1.8523788974,-1.4629472476|C,2.3623504949,0.6 02779328,-1.1930161651|C,0.9946101383,2.1200377522,0.9711578558|H,-0.8 452684005,0.6218204448,2.192871369|H,-0.6167609553,-1.8538394507,2.382 0092921|H,1.7182713342,2.7165633928,0.4363578122|S,-1.6283187258,0.023 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:39:26 2017.