Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4540. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optT S.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -5.17028 -0.91331 0. C -5.25903 -2.36615 0.25254 C -4.1691 -3.20993 -0.2437 C -3.09597 -2.68468 -0.87252 C -2.99453 -1.251 -1.09856 C -3.97641 -0.41813 -0.69381 C -6.21596 -0.09418 0.2613 C -6.38938 -2.91046 0.77334 H -4.26078 -4.28254 -0.07139 H -2.27832 -3.30922 -1.23157 H -2.10285 -0.88425 -1.60615 H -3.91627 0.65775 -0.85858 H -7.03286 -0.30996 0.9391 H -7.09773 -2.38276 1.40597 S -7.69246 -1.8483 -0.93949 O -7.2986 -2.25758 -2.24021 O -8.97136 -1.697 -0.33693 H -6.23407 0.93793 -0.0686 H -6.54416 -3.9833 0.80993 Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.75D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4669 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3538 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.465 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3584 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3502 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4549 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3497 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.5161 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.478 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4193 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4218 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.4982 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.0414 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0425 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6342 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6379 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.2098 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6709 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.7792 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5467 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7383 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7941 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.4673 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.715 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4586 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.826 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7094 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.7146 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5736 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 125.645 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 122.034 calculate D2E/DX2 analytically ! ! A21 A(13,7,18) 111.5686 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 124.8297 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 90.0482 calculate D2E/DX2 analytically ! ! A24 A(2,8,19) 121.8751 calculate D2E/DX2 analytically ! ! A25 A(14,8,19) 111.5774 calculate D2E/DX2 analytically ! ! A26 A(15,8,19) 112.6042 calculate D2E/DX2 analytically ! ! A27 A(7,13,15) 81.5065 calculate D2E/DX2 analytically ! ! A28 A(8,15,13) 66.1334 calculate D2E/DX2 analytically ! ! A29 A(8,15,16) 112.0708 calculate D2E/DX2 analytically ! ! A30 A(8,15,17) 103.4748 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 50.3759 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 141.9799 calculate D2E/DX2 analytically ! ! A33 A(13,15,17) 81.6232 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 137.6138 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 80.6596 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.9646 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.815 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.658 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.8409 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4448 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.2111 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 8.3441 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 21.301 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -169.489 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -166.3038 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) 2.9062 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 2.1061 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -178.5301 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 173.8998 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -6.7364 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -26.8706 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 52.3934 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,19) 169.3388 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,14) 161.5809 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,15) -119.1551 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) -2.2098 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.944 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 179.2347 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.7225 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.0988 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.5431 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) 179.6605 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.2856 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.5107 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7666 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.8155 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.446 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -0.0281 calculate D2E/DX2 analytically ! ! D35 D(1,7,13,15) -73.7068 calculate D2E/DX2 analytically ! ! D36 D(18,7,13,15) 116.119 calculate D2E/DX2 analytically ! ! D37 D(2,8,15,13) -78.8692 calculate D2E/DX2 analytically ! ! D38 D(2,8,15,16) 59.737 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,17) -153.2151 calculate D2E/DX2 analytically ! ! D40 D(19,8,15,13) 156.2158 calculate D2E/DX2 analytically ! ! D41 D(19,8,15,16) -65.178 calculate D2E/DX2 analytically ! ! D42 D(19,8,15,17) 81.8699 calculate D2E/DX2 analytically ! ! D43 D(7,13,15,8) 94.1541 calculate D2E/DX2 analytically ! ! D44 D(7,13,15,14) 118.2053 calculate D2E/DX2 analytically ! ! D45 D(7,13,15,16) -1.6543 calculate D2E/DX2 analytically ! ! D46 D(7,13,15,17) -157.0193 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 -5.170279 -0.913313 0.000000 2 6 0 -5.259034 -2.366149 0.252541 3 6 0 -4.169098 -3.209928 -0.243701 4 6 0 -3.095968 -2.684684 -0.872522 5 6 0 -2.994527 -1.251001 -1.098558 6 6 0 -3.976407 -0.418134 -0.693809 7 6 0 -6.215961 -0.094176 0.261295 8 6 0 -6.389376 -2.910462 0.773343 9 1 0 -4.260781 -4.282545 -0.071385 10 1 0 -2.278324 -3.309225 -1.231574 11 1 0 -2.102851 -0.884246 -1.606153 12 1 0 -3.916275 0.657747 -0.858581 13 1 0 -7.032859 -0.309965 0.939102 14 1 0 -7.097735 -2.382756 1.405967 15 16 0 -7.692462 -1.848305 -0.939488 16 8 0 -7.298602 -2.257585 -2.240212 17 8 0 -8.971361 -1.696997 -0.336925 18 1 0 -6.234074 0.937927 -0.068602 19 1 0 -6.544165 -3.983304 0.809926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477290 0.000000 3 C 2.517180 1.464985 0.000000 4 C 2.863881 2.458879 1.350150 0.000000 5 C 2.460642 2.863043 2.438810 1.454933 0.000000 6 C 1.466937 2.517037 2.834403 2.438106 1.349658 7 C 1.353777 2.465288 3.761991 4.210775 3.683080 8 C 2.464318 1.358376 2.460425 3.688683 4.216969 9 H 3.490560 2.184951 1.090232 2.133488 3.442200 10 H 3.952287 3.460726 2.135598 1.089730 2.183329 11 H 3.462613 3.951237 3.396240 2.183134 1.089609 12 H 2.185845 3.490206 3.924399 3.441648 2.133196 13 H 2.171439 2.801020 4.243811 4.941698 4.620144 14 H 2.801980 2.170596 3.461580 4.614847 4.938606 15 S 2.849255 2.758744 3.840863 4.672448 4.738425 16 O 3.369774 3.222645 3.832337 4.440171 4.565265 17 O 3.895626 3.817932 5.035810 5.981859 6.041651 18 H 2.136225 3.459878 4.636754 4.859764 4.043127 19 H 3.459536 2.139493 2.710938 4.050569 4.869057 6 7 8 9 10 6 C 0.000000 7 C 2.456171 0.000000 8 C 3.766517 2.867705 0.000000 9 H 3.924532 4.634203 2.669662 0.000000 10 H 3.395745 5.298130 4.591237 2.494700 0.000000 11 H 2.135379 4.585766 5.304889 4.308203 2.460005 12 H 1.090085 2.666096 4.638051 5.014464 4.308001 13 H 3.466987 1.083194 2.684051 4.948423 6.026027 14 H 4.243994 2.706547 1.086489 3.720225 5.571507 15 S 3.989337 2.588224 2.400000 4.295994 5.615380 16 O 4.100234 3.479941 3.214725 4.246484 5.227474 17 O 5.168406 3.243321 3.061346 5.380068 6.942364 18 H 2.706815 1.083696 3.942472 5.580970 5.919355 19 H 4.643817 3.941323 1.084568 2.465785 4.776976 11 12 13 14 15 11 H 0.000000 12 H 2.495018 0.000000 13 H 5.577912 3.725752 0.000000 14 H 6.022231 4.949194 2.125708 0.000000 15 S 5.711182 4.532817 2.516082 2.478003 0.000000 16 O 5.411462 4.674206 3.737898 3.653852 1.419337 17 O 7.031922 5.600968 2.703681 2.649229 1.421815 18 H 4.769841 2.464703 1.791859 3.734595 3.263193 19 H 5.930166 5.588298 3.707955 1.795399 2.989524 16 17 18 19 16 O 0.000000 17 O 2.595165 0.000000 18 H 4.007544 3.808879 0.000000 19 H 3.584777 3.526152 5.008641 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 -0.697108 0.880471 -0.523394 2 6 0 -0.608353 -0.572365 -0.775935 3 6 0 -1.698289 -1.416144 -0.279693 4 6 0 -2.771419 -0.890900 0.349128 5 6 0 -2.872860 0.542783 0.575164 6 6 0 -1.890980 1.375650 0.170415 7 6 0 0.348574 1.699608 -0.784689 8 6 0 0.521989 -1.116678 -1.296737 9 1 0 -1.606606 -2.488761 -0.452009 10 1 0 -3.589063 -1.515441 0.708180 11 1 0 -3.764536 0.909538 1.082759 12 1 0 -1.951112 2.451531 0.335187 13 1 0 1.165472 1.483819 -1.462496 14 1 0 1.230348 -0.588972 -1.929361 15 16 0 1.825075 -0.054521 0.416094 16 8 0 1.431215 -0.463801 1.716818 17 8 0 3.103974 0.096787 -0.186469 18 1 0 0.366687 2.731711 -0.454792 19 1 0 0.676778 -2.189520 -1.333320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117130 0.7002299 0.6554078 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.317343161445 1.663849010156 -0.989071276647 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 -1.149620732197 -1.081613158894 -1.466304603972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.209301398669 -2.676124225272 -0.528543128337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.237223126402 -1.683556754499 0.659756348270 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.428918624188 1.025711491794 1.086902484443 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.573434206336 2.599601882502 0.322037721884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.658709561118 3.211793451676 -1.482847266540 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.986416004246 -2.110215825709 -2.450477753431 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.036045795383 -4.703076614233 -0.854173176651 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.782346452454 -2.863768083002 1.338266295735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.113942009515 1.718778130804 2.046118020865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.687067059923 4.632722332921 0.633411676252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.202423027883 2.804011219041 -2.763716867492 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.325020595624 -1.112996111211 -3.645963858522 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 3.448891828061 -0.103030177234 0.786303748485 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 2.704604233168 -0.876457230974 3.244315882957 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.865660711936 0.182900316386 -0.352375299325 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 0.692938322360 5.162185459941 -0.859432284479 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 1.278924664841 -4.137593412332 -2.519609604551 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 336.6345193114 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) = 0.123450049011E-02 A.U. after 20 cycles NFock= 19 Conv=0.91D-08 -V/T= 1.0000 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=1.45D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.85D-06 Max=4.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.17D-07 Max=4.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.98D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.12D-09 Max=5.25D-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 -- -1.17695 -1.10706 -1.09664 -1.03127 -1.00070 Alpha occ. eigenvalues -- -0.91352 -0.85471 -0.78090 -0.73572 -0.72961 Alpha occ. eigenvalues -- -0.64134 -0.62092 -0.60395 -0.55397 -0.54769 Alpha occ. eigenvalues -- -0.54221 -0.53810 -0.53191 -0.51860 -0.50739 Alpha occ. eigenvalues -- -0.48452 -0.46484 -0.44096 -0.43221 -0.42960 Alpha occ. eigenvalues -- -0.41401 -0.40561 -0.33695 -0.32639 Alpha virt. eigenvalues -- -0.04960 -0.01273 0.02045 0.02709 0.03677 Alpha virt. eigenvalues -- 0.08159 0.10701 0.12728 0.13205 0.14341 Alpha virt. eigenvalues -- 0.15720 0.17304 0.17981 0.18497 0.19829 Alpha virt. eigenvalues -- 0.19861 0.20420 0.20486 0.20949 0.21378 Alpha virt. eigenvalues -- 0.21469 0.21513 0.22250 0.29878 0.30517 Alpha virt. eigenvalues -- 0.30986 0.31674 0.34793 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17695 -1.10706 -1.09664 -1.03127 -1.00070 1 1 C 1S 0.04863 0.40886 -0.06257 -0.25290 -0.31193 2 1PX 0.02008 -0.02552 -0.00276 -0.18125 0.00640 3 1PY -0.00951 -0.05987 0.00181 0.00005 -0.20054 4 1PZ 0.00014 0.01920 0.00541 0.07436 -0.04602 5 2 C 1S 0.05693 0.41114 -0.05625 -0.26127 0.30028 6 1PX 0.02479 -0.03114 -0.00060 -0.17938 0.01443 7 1PY 0.00601 0.04532 -0.00803 -0.04193 -0.20362 8 1PZ 0.00403 0.03877 0.00529 0.06879 -0.02032 9 3 C 1S 0.01743 0.33078 -0.03911 0.16819 0.37630 10 1PX 0.00917 0.00716 0.00000 -0.15684 0.03455 11 1PY 0.00693 0.11580 -0.01399 0.04081 0.00935 12 1PZ -0.00188 0.01082 0.00019 0.08415 -0.01730 13 4 C 1S 0.00754 0.30164 -0.03705 0.38572 0.17512 14 1PX 0.00505 0.09469 -0.01087 0.03130 0.08161 15 1PY 0.00180 0.05758 -0.00766 0.06849 -0.10282 16 1PZ -0.00195 -0.04296 0.00539 -0.00981 -0.05585 17 5 C 1S 0.00706 0.30127 -0.03846 0.38890 -0.16358 18 1PX 0.00471 0.10095 -0.01264 0.04199 -0.06615 19 1PY -0.00086 -0.02837 0.00296 -0.05473 -0.12746 20 1PZ -0.00215 -0.05578 0.00735 -0.02977 0.01814 21 6 C 1S 0.01396 0.32947 -0.04407 0.17697 -0.37427 22 1PX 0.00753 0.02231 -0.00389 -0.14691 -0.04136 23 1PY -0.00507 -0.11111 0.01300 -0.08530 -0.00387 24 1PZ -0.00308 -0.02450 0.00477 0.06208 0.01920 25 7 C 1S 0.04744 0.20245 -0.05607 -0.31252 -0.31577 26 1PX 0.00500 -0.08257 0.00173 0.04818 0.10358 27 1PY -0.02242 -0.07643 0.01491 0.08547 0.01763 28 1PZ 0.00747 0.02138 0.00381 0.00020 -0.03876 29 8 C 1S 0.06635 0.20368 -0.05212 -0.32345 0.30383 30 1PX 0.00798 -0.09127 -0.00078 0.06108 -0.09923 31 1PY 0.02008 0.05372 -0.01577 -0.07372 -0.01159 32 1PZ 0.02349 0.04599 0.00234 -0.03014 0.04060 33 9 H 1S 0.00634 0.10193 -0.01219 0.04240 0.17153 34 10 H 1S 0.00135 0.08619 -0.01070 0.14400 0.06998 35 11 H 1S 0.00123 0.08608 -0.01117 0.14519 -0.06528 36 12 H 1S 0.00449 0.10162 -0.01452 0.04647 -0.17196 37 13 H 1S 0.03202 0.07066 -0.03769 -0.14135 -0.09458 38 14 H 1S 0.03889 0.07068 -0.03815 -0.14405 0.09100 39 15 S 1S 0.63559 -0.02524 -0.00751 -0.01468 -0.00043 40 1PX 0.15417 -0.10742 -0.29866 0.08901 -0.00612 41 1PY -0.05353 -0.00665 -0.10554 -0.00604 -0.03635 42 1PZ 0.12840 0.00513 0.36319 0.05605 -0.01962 43 1D 0 0.03769 0.00488 0.06467 0.00088 -0.00041 44 1D+1 -0.07730 0.01396 0.01308 -0.01411 0.00243 45 1D-1 -0.03650 0.00092 -0.02506 -0.00366 0.00362 46 1D+2 0.04581 -0.01062 -0.04503 0.00615 0.00025 47 1D-2 0.02211 -0.00283 -0.00162 0.00268 0.00277 48 16 O 1S 0.44859 0.02532 0.58574 0.04241 -0.01514 49 1PX 0.09845 -0.01619 0.03087 0.02216 -0.00337 50 1PY 0.07069 0.00155 0.05427 0.00316 -0.01008 51 1PZ -0.23267 -0.00917 -0.16963 -0.00093 -0.00060 52 17 O 1S 0.43138 -0.14240 -0.57179 0.08758 -0.00377 53 1PX -0.21854 0.04043 0.17356 -0.00824 -0.00019 54 1PY -0.03656 0.00681 0.01221 -0.00523 -0.00919 55 1PZ 0.13065 -0.03059 -0.05342 0.02907 -0.00486 56 18 H 1S 0.01453 0.06600 -0.01903 -0.10408 -0.14396 57 19 H 1S 0.02346 0.06637 -0.01708 -0.10873 0.13951 6 7 8 9 10 O O O O O Eigenvalues -- -0.91352 -0.85471 -0.78090 -0.73572 -0.72961 1 1 C 1S 0.13842 -0.18582 0.21192 -0.19014 -0.08618 2 1PX 0.15039 0.21239 0.05543 0.14767 0.02823 3 1PY 0.10654 0.09982 -0.29946 -0.07870 -0.06995 4 1PZ -0.04675 -0.07677 -0.07968 -0.09258 0.01510 5 2 C 1S -0.12861 -0.19473 0.21224 0.20611 0.03112 6 1PX -0.16087 0.21683 0.01626 -0.11283 -0.06241 7 1PY 0.06443 -0.03609 0.31289 -0.14182 -0.01571 8 1PZ 0.08132 -0.10281 0.02483 0.02646 0.07738 9 3 C 1S 0.29062 -0.19455 -0.28406 0.11230 0.07797 10 1PX -0.16413 -0.14849 0.00942 0.24584 0.06653 11 1PY -0.00993 -0.03806 0.20153 0.02277 0.00921 12 1PZ 0.08269 0.07937 0.01736 -0.13398 -0.02365 13 4 C 1S 0.28289 0.29600 0.09691 -0.21993 -0.09990 14 1PX 0.07890 -0.16408 -0.11570 0.03908 0.06763 15 1PY -0.17657 0.09069 0.18490 0.15509 0.02377 16 1PZ -0.06394 0.09885 0.08210 -0.00451 -0.02806 17 5 C 1S -0.29031 0.28829 0.09923 0.23971 0.04501 18 1PX -0.05105 -0.14843 -0.08815 -0.09026 0.01864 19 1PY -0.19480 -0.14314 -0.21375 0.11706 0.07559 20 1PZ 0.00359 0.06149 0.01803 0.05995 0.00390 21 6 C 1S -0.28819 -0.19711 -0.28318 -0.13600 -0.00598 22 1PX 0.16834 -0.14404 0.03501 -0.24042 -0.08625 23 1PY 0.03836 -0.00793 -0.19449 -0.04666 -0.02338 24 1PZ -0.07867 0.07953 -0.04596 0.11880 0.05149 25 7 C 1S 0.35041 0.28525 -0.17097 0.25979 0.01777 26 1PX -0.03364 0.10389 -0.04697 0.17225 0.11404 27 1PY -0.00698 0.02489 -0.18204 0.10172 -0.00636 28 1PZ 0.00714 -0.04698 -0.01504 -0.07800 -0.00396 29 8 C 1S -0.34977 0.27759 -0.17289 -0.20934 -0.15110 30 1PX 0.03030 0.10714 -0.06995 -0.21041 0.00119 31 1PY 0.00036 0.00633 0.16894 0.02418 0.04950 32 1PZ -0.00663 -0.05294 0.04837 0.08549 0.08084 33 9 H 1S 0.11971 -0.07793 -0.24829 0.06275 0.03449 34 10 H 1S 0.13774 0.19236 0.04896 -0.17211 -0.09079 35 11 H 1S -0.14174 0.18797 0.05046 0.19447 0.02723 36 12 H 1S -0.11895 -0.07926 -0.24861 -0.07020 -0.00991 37 13 H 1S 0.13971 0.19741 -0.08093 0.20375 0.06590 38 14 H 1S -0.14172 0.19326 -0.08258 -0.19382 -0.07517 39 15 S 1S -0.00571 0.07362 0.00409 -0.15786 0.48488 40 1PX 0.01007 -0.06709 -0.00788 0.02435 -0.05939 41 1PY 0.04995 0.00473 0.00987 0.06076 0.03709 42 1PZ 0.02344 -0.05848 0.00271 0.04029 -0.03944 43 1D 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24 1PZ 1.00413 25 7 C 1S 1.13047 26 1PX 1.06554 27 1PY 1.11084 28 1PZ 1.07552 29 8 C 1S 1.13139 30 1PX 1.06026 31 1PY 1.15180 32 1PZ 1.07054 33 9 H 1S 0.84282 34 10 H 1S 0.84972 35 11 H 1S 0.84920 36 12 H 1S 0.84470 37 13 H 1S 0.82583 38 14 H 1S 0.82035 39 15 S 1S 1.87094 40 1PX 0.83237 41 1PY 0.76893 42 1PZ 0.80726 43 1D 0 0.10287 44 1D+1 0.20744 45 1D-1 0.06819 46 1D+2 0.06810 47 1D-2 0.05564 48 16 O 1S 1.87362 49 1PX 1.64390 50 1PY 1.59528 51 1PZ 1.49829 52 17 O 1S 1.87357 53 1PX 1.54619 54 1PY 1.61276 55 1PZ 1.60703 56 18 H 1S 0.83641 57 19 H 1S 0.83270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.923573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.179817 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117986 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.128659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170958 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.382371 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.413988 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842820 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849720 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844703 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.825826 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.820350 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.781734 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.611101 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.639560 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836411 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832696 Mulliken charges: 1 1 C 0.051478 2 C 0.076427 3 C -0.179817 4 C -0.117986 5 C -0.128659 6 C -0.170958 7 C -0.382371 8 C -0.413988 9 H 0.157180 10 H 0.150280 11 H 0.150796 12 H 0.155297 13 H 0.174174 14 H 0.179650 15 S 1.218266 16 O -0.611101 17 O -0.639560 18 H 0.163589 19 H 0.167304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051478 2 C 0.076427 3 C -0.022637 4 C 0.032294 5 C 0.022137 6 C -0.015662 7 C -0.044608 8 C -0.067034 15 S 1.218266 16 O -0.611101 17 O -0.639560 APT charges: 1 1 C 0.051478 2 C 0.076427 3 C -0.179817 4 C -0.117986 5 C -0.128659 6 C -0.170958 7 C -0.382371 8 C -0.413988 9 H 0.157180 10 H 0.150280 11 H 0.150796 12 H 0.155297 13 H 0.174174 14 H 0.179650 15 S 1.218266 16 O -0.611101 17 O -0.639560 18 H 0.163589 19 H 0.167304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051478 2 C 0.076427 3 C -0.022637 4 C 0.032294 5 C 0.022137 6 C -0.015662 7 C -0.044608 8 C -0.067034 15 S 1.218266 16 O -0.611101 17 O -0.639560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2905 Y= 0.6190 Z= -1.6676 Tot= 3.7406 N-N= 3.366345193114D+02 E-N=-6.014104977543D+02 KE=-3.431957240416D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176948 -0.908364 2 O -1.107063 -1.100109 3 O -1.096638 -0.875733 4 O -1.031268 -1.024556 5 O -1.000704 -1.004617 6 O -0.913515 -0.911239 7 O -0.854708 -0.857187 8 O -0.780897 -0.776177 9 O -0.735722 -0.723604 10 O -0.729606 -0.615276 11 O -0.641337 -0.623874 12 O -0.620918 -0.578039 13 O -0.603950 -0.609650 14 O -0.553973 -0.411954 15 O -0.547695 -0.453249 16 O -0.542213 -0.444592 17 O -0.538103 -0.516881 18 O -0.531914 -0.414074 19 O -0.518599 -0.525739 20 O -0.507395 -0.482241 21 O -0.484524 -0.443825 22 O -0.464840 -0.448113 23 O -0.440956 -0.435479 24 O -0.432207 -0.269824 25 O -0.429604 -0.272512 26 O -0.414005 -0.394890 27 O -0.405610 -0.410429 28 O -0.336949 -0.312432 29 O -0.326387 -0.315130 30 V -0.049601 -0.303073 31 V -0.012725 -0.154443 32 V 0.020455 -0.251237 33 V 0.027088 -0.247162 34 V 0.036774 -0.109705 35 V 0.081594 -0.238676 36 V 0.107005 -0.027316 37 V 0.127279 -0.219051 38 V 0.132053 -0.211156 39 V 0.143407 -0.230675 40 V 0.157203 -0.197079 41 V 0.173043 -0.211423 42 V 0.179812 -0.198220 43 V 0.184973 -0.210676 44 V 0.198286 -0.219364 45 V 0.198608 -0.234944 46 V 0.204202 -0.239512 47 V 0.204864 -0.238177 48 V 0.209492 -0.266725 49 V 0.213783 -0.218542 50 V 0.214687 -0.228349 51 V 0.215131 -0.230322 52 V 0.222497 -0.240629 53 V 0.298778 -0.060013 54 V 0.305169 -0.123953 55 V 0.309857 -0.097109 56 V 0.316742 -0.104927 57 V 0.347926 -0.041263 Total kinetic energy from orbitals=-3.431957240416D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.431 9.291 77.755 -36.758 -2.030 55.944 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 -0.000085318 0.000026123 0.000045636 2 6 0.000027662 -0.000029231 -0.000009065 3 6 0.000016889 0.000031892 -0.000027746 4 6 -0.000021697 -0.000047235 0.000009216 5 6 0.000005345 0.000035347 0.000001558 6 6 0.000026811 -0.000011083 -0.000019424 7 6 0.004459432 0.005216423 0.003555909 8 6 0.006506416 -0.005328123 0.008539761 9 1 0.000003418 -0.000001922 0.000007140 10 1 -0.000002676 0.000008487 0.000012147 11 1 -0.000003311 -0.000007959 -0.000002058 12 1 -0.000000670 0.000010428 -0.000008683 13 1 -0.000015222 0.000003235 -0.000006676 14 1 -0.000006520 0.000012234 0.000005101 15 16 -0.010909445 0.000075492 -0.012117830 16 8 -0.000003049 0.000003959 0.000024971 17 8 0.000028033 -0.000011184 -0.000006227 18 1 -0.000008317 -0.000010537 0.000010690 19 1 -0.000017783 0.000023655 -0.000014422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012117830 RMS 0.002869313 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009765092 RMS 0.001570200 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00364 0.00349 0.00448 0.00661 0.00791 Eigenvalues --- 0.00871 0.01031 0.01263 0.01512 0.01604 Eigenvalues --- 0.01950 0.02067 0.02237 0.02275 0.02445 Eigenvalues --- 0.02705 0.02885 0.03009 0.03035 0.03774 Eigenvalues --- 0.03955 0.06787 0.07655 0.09216 0.10360 Eigenvalues --- 0.10404 0.10928 0.11069 0.11106 0.13754 Eigenvalues --- 0.14688 0.14785 0.16189 0.23396 0.24868 Eigenvalues --- 0.25962 0.26198 0.27144 0.27443 0.27633 Eigenvalues --- 0.27960 0.30812 0.38169 0.38716 0.41909 Eigenvalues --- 0.50328 0.53130 0.63178 0.65384 0.67147 Eigenvalues --- 0.71849 Eigenvectors required to have negative eigenvalues: R16 D17 D9 R18 D20 1 -0.42779 -0.34038 0.33084 -0.28728 -0.24233 D11 D35 A27 R19 D18 1 0.24152 -0.23749 -0.19798 -0.18383 -0.16897 RFO step: Lambda0=8.479472473D-03 Lambda=-3.15322281D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.09006596 RMS(Int)= 0.00573092 Iteration 2 RMS(Cart)= 0.00573363 RMS(Int)= 0.00228290 Iteration 3 RMS(Cart)= 0.00004280 RMS(Int)= 0.00228267 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00228267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79167 0.00184 0.00000 -0.01716 -0.01768 2.77399 R2 2.77211 -0.00002 0.00000 -0.00786 -0.00815 2.76396 R3 2.55827 0.00082 0.00000 0.01790 0.01803 2.57630 R4 2.76842 -0.00004 0.00000 -0.00798 -0.00829 2.76013 R5 2.56696 0.00111 0.00000 0.01752 0.01751 2.58447 R6 2.55141 0.00003 0.00000 0.00446 0.00478 2.55619 R7 2.06024 0.00000 0.00000 -0.00041 -0.00041 2.05983 R8 2.74942 0.00012 0.00000 -0.00653 -0.00590 2.74353 R9 2.05929 -0.00001 0.00000 -0.00031 -0.00031 2.05898 R10 2.55048 0.00003 0.00000 0.00448 0.00482 2.55530 R11 2.05906 0.00000 0.00000 0.00010 0.00010 2.05916 R12 2.05996 0.00001 0.00000 -0.00010 -0.00010 2.05986 R13 2.04694 0.00148 0.00000 -0.00181 -0.00155 2.04539 R14 2.04789 -0.00001 0.00000 0.00050 0.00050 2.04839 R15 2.05317 -0.00030 0.00000 -0.00067 -0.00014 2.05302 R16 4.53534 0.00977 0.00000 -0.10106 -0.10231 4.43304 R17 2.04954 -0.00002 0.00000 0.00112 0.00112 2.05066 R18 4.75471 0.00561 0.00000 -0.08338 -0.08387 4.67084 R19 4.68275 0.00174 0.00000 -0.06949 -0.06829 4.61446 R20 2.68216 -0.00002 0.00000 0.00723 0.00723 2.68939 R21 2.68684 -0.00003 0.00000 0.00524 0.00524 2.69208 A1 2.05073 -0.00013 0.00000 0.00361 0.00377 2.05450 A2 2.11257 0.00036 0.00000 -0.01027 -0.01468 2.09790 A3 2.11259 -0.00017 0.00000 0.00064 0.00365 2.11624 A4 2.05310 -0.00025 0.00000 0.00376 0.00413 2.05724 A5 2.10553 0.00046 0.00000 -0.00985 -0.01430 2.09123 A6 2.11551 -0.00010 0.00000 -0.00063 0.00220 2.11771 A7 2.12356 0.00005 0.00000 -0.00154 -0.00237 2.12119 A8 2.03818 -0.00003 0.00000 0.00320 0.00360 2.04178 A9 2.12139 -0.00003 0.00000 -0.00173 -0.00132 2.12007 A10 2.10728 0.00018 0.00000 -0.00174 -0.00163 2.10565 A11 2.12571 -0.00009 0.00000 -0.00127 -0.00133 2.12438 A12 2.05019 -0.00009 0.00000 0.00302 0.00297 2.05316 A13 2.10687 0.00015 0.00000 -0.00095 -0.00082 2.10605 A14 2.05004 -0.00008 0.00000 0.00297 0.00290 2.05294 A15 2.12627 -0.00007 0.00000 -0.00201 -0.00207 2.12419 A16 2.12423 0.00000 0.00000 -0.00208 -0.00288 2.12135 A17 2.03705 0.00000 0.00000 0.00332 0.00370 2.04076 A18 2.12186 0.00000 0.00000 -0.00131 -0.00092 2.12094 A19 2.19292 -0.00231 0.00000 -0.00833 -0.01402 2.17890 A20 2.12990 0.00112 0.00000 -0.00867 -0.00746 2.12243 A21 1.94724 0.00133 0.00000 0.00337 0.00425 1.95149 A22 2.17869 0.00009 0.00000 -0.00651 -0.00811 2.17058 A23 1.57164 0.00400 0.00000 0.05704 0.05478 1.62642 A24 2.12712 0.00023 0.00000 -0.01161 -0.01076 2.11636 A25 1.94739 -0.00016 0.00000 0.00006 -0.00160 1.94580 A26 1.96531 -0.00170 0.00000 -0.00603 -0.00535 1.95996 A27 1.42256 0.00625 0.00000 -0.10875 -0.11214 1.31042 A28 1.15425 -0.00230 0.00000 0.03664 0.03745 1.19170 A29 1.95601 0.00042 0.00000 0.04251 0.04543 2.00144 A30 1.80598 0.00027 0.00000 0.09553 0.09363 1.89961 A31 0.87923 -0.00089 0.00000 0.03974 0.04176 0.92099 A32 2.47802 -0.00104 0.00000 -0.11880 -0.12521 2.35281 A33 1.42459 0.00159 0.00000 0.08019 0.07619 1.50078 A34 2.40181 -0.00015 0.00000 0.05583 0.05559 2.45741 A35 1.40778 0.00037 0.00000 0.09225 0.08958 1.49736 A36 2.30322 -0.00006 0.00000 -0.04775 -0.05997 2.24325 D1 -0.03168 -0.00006 0.00000 0.04491 0.04513 0.01345 D2 -3.03090 -0.00088 0.00000 0.09742 0.09717 -2.93373 D3 2.98174 0.00034 0.00000 -0.00768 -0.00682 2.97492 D4 -0.01749 -0.00047 0.00000 0.04483 0.04523 0.02774 D5 0.00776 0.00023 0.00000 -0.03576 -0.03602 -0.02826 D6 -3.12414 0.00016 0.00000 -0.02740 -0.02760 3.13144 D7 -3.00565 -0.00022 0.00000 0.01767 0.01792 -2.98773 D8 0.14563 -0.00029 0.00000 0.02603 0.02634 0.17197 D9 0.37177 -0.00201 0.00000 0.19913 0.19859 0.57036 D10 -2.95814 -0.00085 0.00000 0.10253 0.10283 -2.85531 D11 -2.90255 -0.00159 0.00000 0.14486 0.14472 -2.75783 D12 0.05072 -0.00042 0.00000 0.04826 0.04896 0.09968 D13 0.03676 -0.00015 0.00000 -0.02700 -0.02690 0.00986 D14 -3.11594 -0.00023 0.00000 -0.03400 -0.03386 3.13338 D15 3.03512 0.00071 0.00000 -0.08061 -0.08119 2.95394 D16 -0.11757 0.00064 0.00000 -0.08761 -0.08816 -0.20573 D17 -0.46898 0.00191 0.00000 -0.18165 -0.18006 -0.64904 D18 0.91444 0.00038 0.00000 -0.12682 -0.12655 0.78789 D19 2.95552 0.00117 0.00000 -0.09804 -0.09808 2.85744 D20 2.82012 0.00107 0.00000 -0.12757 -0.12626 2.69385 D21 -2.07965 -0.00045 0.00000 -0.07274 -0.07275 -2.15240 D22 -0.03857 0.00034 0.00000 -0.04396 -0.04428 -0.08285 D23 -0.01648 0.00021 0.00000 -0.00294 -0.00316 -0.01963 D24 3.12824 0.00003 0.00000 -0.00501 -0.00508 3.12316 D25 3.13675 0.00029 0.00000 0.00436 0.00409 3.14084 D26 -0.00172 0.00011 0.00000 0.00229 0.00217 0.00045 D27 -0.00948 -0.00005 0.00000 0.01438 0.01438 0.00490 D28 3.13567 -0.00014 0.00000 0.01198 0.01206 -3.13546 D29 3.12912 0.00012 0.00000 0.01636 0.01622 -3.13784 D30 -0.00891 0.00004 0.00000 0.01396 0.01390 0.00499 D31 0.01338 -0.00018 0.00000 0.00608 0.00620 0.01958 D32 -3.13837 -0.00010 0.00000 -0.00266 -0.00257 -3.14094 D33 -3.13192 -0.00009 0.00000 0.00860 0.00863 -3.12330 D34 -0.00049 -0.00001 0.00000 -0.00015 -0.00015 -0.00064 D35 -1.28643 -0.00011 0.00000 -0.17498 -0.17321 -1.45963 D36 2.02666 -0.00120 0.00000 -0.08602 -0.08468 1.94198 D37 -1.37653 0.00283 0.00000 0.04620 0.04864 -1.32789 D38 1.04261 0.00134 0.00000 -0.08920 -0.08978 0.95283 D39 -2.67411 0.00199 0.00000 -0.00980 -0.00739 -2.68149 D40 2.72648 0.00103 0.00000 0.03198 0.03371 2.76019 D41 -1.13757 -0.00046 0.00000 -0.10342 -0.10470 -1.24227 D42 1.42890 0.00019 0.00000 -0.02401 -0.02231 1.40659 D43 1.64330 -0.00177 0.00000 0.02860 0.02261 1.66591 D44 2.06307 -0.00083 0.00000 0.03286 0.02783 2.09091 D45 -0.02887 0.00008 0.00000 -0.12452 -0.11598 -0.14485 D46 -2.74050 -0.00158 0.00000 0.08435 0.07992 -2.66058 Item Value Threshold Converged? Maximum Force 0.009765 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.558079 0.001800 NO RMS Displacement 0.091253 0.001200 NO Predicted change in Energy= 3.463749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.166106 -0.945042 -0.005534 2 6 0 -5.231631 -2.385599 0.268923 3 6 0 -4.121320 -3.218523 -0.185828 4 6 0 -3.056548 -2.688175 -0.829825 5 6 0 -2.995950 -1.265394 -1.112283 6 6 0 -3.999948 -0.443340 -0.731920 7 6 0 -6.253250 -0.153844 0.219779 8 6 0 -6.397486 -2.939396 0.721174 9 1 0 -4.181122 -4.284773 0.032491 10 1 0 -2.218878 -3.304208 -1.155347 11 1 0 -2.118123 -0.891733 -1.638742 12 1 0 -3.969138 0.626720 -0.937319 13 1 0 -6.981778 -0.312779 1.004326 14 1 0 -7.077108 -2.455065 1.416755 15 16 0 -7.706963 -1.783705 -0.844942 16 8 0 -7.308773 -1.962262 -2.199549 17 8 0 -9.022031 -1.628227 -0.319704 18 1 0 -6.331138 0.839531 -0.206963 19 1 0 -6.562839 -4.011280 0.685171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467932 0.000000 3 C 2.508546 1.460600 0.000000 4 C 2.858007 2.455562 1.352679 0.000000 5 C 2.457051 2.856722 2.437107 1.451813 0.000000 6 C 1.462623 2.508207 2.831005 2.436981 1.352207 7 C 1.363320 2.454965 3.755250 4.212292 3.690520 8 C 2.453946 1.367640 2.466069 3.691961 4.211211 9 H 3.482161 2.183192 1.090013 2.134802 3.439737 10 H 3.946376 3.456742 2.136959 1.089565 2.182305 11 H 3.458383 3.945220 3.396721 2.182245 1.089662 12 H 2.184352 3.481807 3.920943 3.439899 2.134902 13 H 2.171690 2.810768 4.247592 4.941057 4.612411 14 H 2.820461 2.174426 3.447872 4.611547 4.946433 15 S 2.804267 2.780331 3.917904 4.737579 4.746974 16 O 3.231015 3.253781 3.974056 4.525982 4.502024 17 O 3.928562 3.909888 5.154020 6.080353 6.088799 18 H 2.140695 3.440472 4.620773 4.853412 4.046454 19 H 3.439441 2.142012 2.710741 4.042264 4.847002 6 7 8 9 10 6 C 0.000000 7 C 2.463109 0.000000 8 C 3.753660 2.833990 0.000000 9 H 3.920938 4.625296 2.682647 0.000000 10 H 3.396479 5.300181 4.595126 2.494568 0.000000 11 H 2.136504 4.593240 5.298592 4.308330 2.462490 12 H 1.090031 2.676812 4.622192 5.010812 4.308497 13 H 3.452956 1.082372 2.705677 4.956296 6.024786 14 H 4.258257 2.721601 1.086414 3.694692 5.562297 15 S 3.943515 2.429683 2.345862 4.410985 5.703276 16 O 3.925479 3.199633 3.211830 4.489795 5.366396 17 O 5.176407 3.182922 3.113008 5.533143 7.056209 18 H 2.712154 1.083959 3.891803 5.562229 5.914447 19 H 4.615924 3.897724 1.085160 2.484626 4.770478 11 12 13 14 15 11 H 0.000000 12 H 2.494785 0.000000 13 H 5.565622 3.705219 0.000000 14 H 6.030887 4.969763 2.183706 0.000000 15 S 5.714969 4.448598 2.471701 2.441867 0.000000 16 O 5.329483 4.410127 3.618360 3.657072 1.423165 17 O 7.067265 5.567581 2.765156 2.735266 1.424588 18 H 4.774596 2.481482 1.793982 3.747972 3.030063 19 H 5.906577 5.556150 3.735810 1.794851 2.934681 16 17 18 19 16 O 0.000000 17 O 2.565277 0.000000 18 H 3.574383 3.652868 0.000000 19 H 3.616145 3.568800 4.937606 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 -0.669994 0.729146 -0.662244 2 6 0 -0.658105 -0.738630 -0.644371 3 6 0 -1.803048 -1.423544 -0.049939 4 6 0 -2.851259 -0.737356 0.460101 5 6 0 -2.858970 0.714422 0.453671 6 6 0 -1.821223 1.407350 -0.067286 7 6 0 0.448504 1.419665 -1.023891 8 6 0 0.488797 -1.413327 -0.960344 9 1 0 -1.782843 -2.513368 -0.051414 10 1 0 -3.714451 -1.245471 0.888904 11 1 0 -3.725565 1.216986 0.882396 12 1 0 -1.812217 2.497283 -0.078797 13 1 0 1.176099 1.081499 -1.750374 14 1 0 1.191698 -1.102038 -1.728019 15 16 0 1.830364 -0.017679 0.364584 16 8 0 1.415639 0.091312 1.721611 17 8 0 3.154276 -0.017688 -0.161446 18 1 0 0.561538 2.474559 -0.801653 19 1 0 0.612386 -2.461933 -0.709896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057833 0.6960457 0.6488995 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3466515644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993819 0.110318 0.001286 0.012338 Ang= 12.75 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) = 0.437949139484E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003401697 -0.004039932 -0.001356055 2 6 0.002637858 0.002604309 -0.003186628 3 6 -0.000993783 0.000383107 0.000450577 4 6 0.000586226 0.001199864 -0.000303729 5 6 0.000462923 -0.001401910 0.000107513 6 6 -0.001040496 -0.000051428 0.001154542 7 6 -0.002711122 0.003712830 0.000960858 8 6 -0.000359784 -0.004110037 0.005396793 9 1 -0.000100164 0.000023395 -0.000109378 10 1 -0.000045516 0.000048518 -0.000030212 11 1 -0.000046192 -0.000051139 -0.000054116 12 1 -0.000100335 -0.000039426 -0.000074852 13 1 -0.000289737 0.000387730 0.001511893 14 1 0.000120817 0.000181079 0.000633743 15 16 -0.002445925 0.002688557 -0.006918895 16 8 0.000211294 -0.001417426 -0.000517387 17 8 -0.000018358 -0.000461200 0.001438745 18 1 0.000480921 0.000415962 0.000644088 19 1 0.000249677 -0.000072854 0.000252500 ------------------------------------------------------------------- Cartesian Forces: Max 0.006918895 RMS 0.001869956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004310326 RMS 0.000824701 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01320 0.00400 0.00531 0.00666 0.00802 Eigenvalues --- 0.00911 0.01035 0.01270 0.01512 0.01603 Eigenvalues --- 0.01964 0.02065 0.02237 0.02289 0.02499 Eigenvalues --- 0.02719 0.02914 0.03007 0.03035 0.03764 Eigenvalues --- 0.03952 0.06862 0.07646 0.09191 0.10343 Eigenvalues --- 0.10404 0.10928 0.11069 0.11105 0.13677 Eigenvalues --- 0.14687 0.14777 0.16147 0.23361 0.24834 Eigenvalues --- 0.25959 0.26193 0.27140 0.27437 0.27616 Eigenvalues --- 0.27959 0.30777 0.38134 0.38698 0.41899 Eigenvalues --- 0.50328 0.53126 0.63079 0.65375 0.67084 Eigenvalues --- 0.71839 Eigenvectors required to have negative eigenvalues: R16 D9 D17 D11 R18 1 0.44467 -0.35739 0.33647 -0.27298 0.26858 A27 D20 D35 D18 R19 1 0.25593 0.24972 0.24656 0.15653 0.14022 RFO step: Lambda0=1.213724558D-03 Lambda=-8.74005122D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04290115 RMS(Int)= 0.00217619 Iteration 2 RMS(Cart)= 0.00209033 RMS(Int)= 0.00091869 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00091867 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77399 -0.00131 0.00000 -0.02211 -0.02260 2.75139 R2 2.76396 -0.00104 0.00000 -0.01173 -0.01190 2.75206 R3 2.57630 0.00431 0.00000 0.02248 0.02224 2.59854 R4 2.76013 -0.00081 0.00000 -0.01018 -0.01035 2.74978 R5 2.58447 0.00309 0.00000 0.02075 0.02089 2.60535 R6 2.55619 0.00040 0.00000 0.00594 0.00612 2.56231 R7 2.05983 -0.00004 0.00000 -0.00023 -0.00023 2.05960 R8 2.74353 -0.00126 0.00000 -0.00811 -0.00775 2.73577 R9 2.05898 -0.00005 0.00000 -0.00012 -0.00012 2.05886 R10 2.55530 0.00057 0.00000 0.00637 0.00656 2.56186 R11 2.05916 -0.00003 0.00000 -0.00002 -0.00002 2.05914 R12 2.05986 -0.00003 0.00000 -0.00020 -0.00020 2.05966 R13 2.04539 0.00025 0.00000 0.00203 0.00225 2.04763 R14 2.04839 0.00009 0.00000 0.00109 0.00109 2.04948 R15 2.05302 -0.00017 0.00000 0.00092 0.00150 2.05452 R16 4.43304 0.00323 0.00000 -0.07449 -0.07476 4.35827 R17 2.05066 0.00003 0.00000 -0.00010 -0.00010 2.05056 R18 4.67084 0.00240 0.00000 0.00973 0.00924 4.68008 R19 4.61446 0.00178 0.00000 0.02257 0.02312 4.63758 R20 2.68939 0.00073 0.00000 0.00805 0.00805 2.69744 R21 2.69208 0.00050 0.00000 0.00847 0.00847 2.70055 A1 2.05450 0.00004 0.00000 0.00476 0.00492 2.05943 A2 2.09790 0.00026 0.00000 -0.01577 -0.01815 2.07974 A3 2.11624 -0.00024 0.00000 0.00654 0.00846 2.12471 A4 2.05724 0.00017 0.00000 0.00511 0.00540 2.06263 A5 2.09123 0.00006 0.00000 -0.01354 -0.01533 2.07589 A6 2.11771 -0.00014 0.00000 0.00578 0.00719 2.12490 A7 2.12119 0.00007 0.00000 -0.00391 -0.00439 2.11680 A8 2.04178 -0.00008 0.00000 0.00404 0.00427 2.04606 A9 2.12007 0.00001 0.00000 -0.00022 0.00002 2.12009 A10 2.10565 -0.00024 0.00000 -0.00157 -0.00152 2.10413 A11 2.12438 0.00015 0.00000 -0.00192 -0.00194 2.12244 A12 2.05316 0.00009 0.00000 0.00348 0.00346 2.05662 A13 2.10605 -0.00016 0.00000 -0.00115 -0.00109 2.10496 A14 2.05294 0.00005 0.00000 0.00338 0.00335 2.05629 A15 2.12419 0.00011 0.00000 -0.00223 -0.00226 2.12193 A16 2.12135 0.00012 0.00000 -0.00377 -0.00424 2.11710 A17 2.04076 -0.00011 0.00000 0.00485 0.00508 2.04584 A18 2.12094 -0.00001 0.00000 -0.00113 -0.00090 2.12004 A19 2.17890 -0.00031 0.00000 -0.01356 -0.01761 2.16128 A20 2.12243 0.00014 0.00000 -0.01006 -0.01010 2.11234 A21 1.95149 0.00019 0.00000 0.00094 0.00056 1.95206 A22 2.17058 -0.00034 0.00000 -0.00895 -0.00986 2.16072 A23 1.62642 -0.00019 0.00000 -0.00418 -0.00486 1.62156 A24 2.11636 0.00023 0.00000 -0.00528 -0.00486 2.11150 A25 1.94580 0.00028 0.00000 -0.00229 -0.00303 1.94276 A26 1.95996 0.00012 0.00000 0.00852 0.00825 1.96821 A27 1.31042 0.00058 0.00000 -0.12762 -0.12904 1.18138 A28 1.19170 -0.00024 0.00000 0.01606 0.01592 1.20761 A29 2.00144 -0.00023 0.00000 -0.02292 -0.02355 1.97789 A30 1.89961 -0.00123 0.00000 -0.02240 -0.02339 1.87622 A31 0.92099 -0.00027 0.00000 0.01143 0.01172 0.93271 A32 2.35281 0.00109 0.00000 0.08081 0.08021 2.43302 A33 1.50078 -0.00059 0.00000 -0.00974 -0.01007 1.49071 A34 2.45741 -0.00049 0.00000 -0.02077 -0.02428 2.43313 A35 1.49736 -0.00091 0.00000 -0.01999 -0.02074 1.47662 A36 2.24325 0.00070 0.00000 -0.01622 -0.02035 2.22290 D1 0.01345 -0.00013 0.00000 0.02971 0.03002 0.04347 D2 -2.93373 -0.00067 0.00000 0.04401 0.04403 -2.88970 D3 2.97492 0.00025 0.00000 0.00303 0.00400 2.97892 D4 0.02774 -0.00029 0.00000 0.01733 0.01802 0.04576 D5 -0.02826 0.00021 0.00000 -0.02615 -0.02636 -0.05462 D6 3.13144 0.00010 0.00000 -0.02282 -0.02297 3.10847 D7 -2.98773 -0.00023 0.00000 0.00325 0.00327 -2.98446 D8 0.17197 -0.00035 0.00000 0.00658 0.00666 0.17863 D9 0.57036 -0.00085 0.00000 0.15553 0.15521 0.72557 D10 -2.85531 -0.00074 0.00000 0.05170 0.05194 -2.80337 D11 -2.75783 -0.00042 0.00000 0.12759 0.12767 -2.63016 D12 0.09968 -0.00031 0.00000 0.02376 0.02440 0.12408 D13 0.00986 -0.00002 0.00000 -0.01452 -0.01457 -0.00471 D14 3.13338 -0.00005 0.00000 -0.01970 -0.01970 3.11369 D15 2.95394 0.00055 0.00000 -0.03131 -0.03163 2.92230 D16 -0.20573 0.00052 0.00000 -0.03650 -0.03676 -0.24249 D17 -0.64904 0.00128 0.00000 -0.10650 -0.10564 -0.75469 D18 0.78789 0.00051 0.00000 -0.05368 -0.05281 0.73508 D19 2.85744 0.00061 0.00000 -0.04827 -0.04804 2.80940 D20 2.69385 0.00069 0.00000 -0.09151 -0.09078 2.60307 D21 -2.15240 -0.00009 0.00000 -0.03870 -0.03795 -2.19035 D22 -0.08285 0.00002 0.00000 -0.03328 -0.03318 -0.11603 D23 -0.01963 0.00010 0.00000 -0.00584 -0.00593 -0.02557 D24 3.12316 0.00004 0.00000 -0.00568 -0.00569 3.11747 D25 3.14084 0.00014 0.00000 -0.00047 -0.00063 3.14021 D26 0.00045 0.00008 0.00000 -0.00030 -0.00038 0.00006 D27 0.00490 -0.00003 0.00000 0.01057 0.01060 0.01550 D28 -3.13546 -0.00003 0.00000 0.01216 0.01219 -3.12326 D29 -3.13784 0.00003 0.00000 0.01041 0.01036 -3.12748 D30 0.00499 0.00002 0.00000 0.01200 0.01195 0.01694 D31 0.01958 -0.00013 0.00000 0.00603 0.00605 0.02564 D32 -3.14094 -0.00002 0.00000 0.00261 0.00258 -3.13837 D33 -3.12330 -0.00013 0.00000 0.00438 0.00441 -3.11889 D34 -0.00064 -0.00001 0.00000 0.00096 0.00093 0.00029 D35 -1.45963 0.00074 0.00000 -0.11901 -0.11796 -1.57759 D36 1.94198 0.00063 0.00000 -0.02265 -0.02177 1.92021 D37 -1.32789 -0.00019 0.00000 0.00280 0.00364 -1.32425 D38 0.95283 0.00099 0.00000 0.09957 0.09853 1.05137 D39 -2.68149 0.00000 0.00000 -0.00373 -0.00242 -2.68392 D40 2.76019 -0.00039 0.00000 0.00800 0.00887 2.76906 D41 -1.24227 0.00079 0.00000 0.10478 0.10376 -1.13851 D42 1.40659 -0.00020 0.00000 0.00147 0.00280 1.40939 D43 1.66591 0.00009 0.00000 0.04466 0.04410 1.71001 D44 2.09091 -0.00026 0.00000 0.03882 0.03807 2.12898 D45 -0.14485 0.00081 0.00000 0.07583 0.07509 -0.06977 D46 -2.66058 -0.00094 0.00000 0.02062 0.01921 -2.64138 Item Value Threshold Converged? Maximum Force 0.004310 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.154209 0.001800 NO RMS Displacement 0.043654 0.001200 NO Predicted change in Energy= 1.900599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.168754 -0.961378 -0.008960 2 6 0 -5.227923 -2.390561 0.262687 3 6 0 -4.112154 -3.218864 -0.169004 4 6 0 -3.045270 -2.683457 -0.812130 5 6 0 -3.002932 -1.268582 -1.115773 6 6 0 -4.020649 -0.452655 -0.746482 7 6 0 -6.285795 -0.190530 0.212126 8 6 0 -6.420140 -2.941014 0.682706 9 1 0 -4.160186 -4.282064 0.065860 10 1 0 -2.197047 -3.295007 -1.117973 11 1 0 -2.132056 -0.888880 -1.649381 12 1 0 -4.004764 0.613895 -0.970434 13 1 0 -6.932953 -0.299436 1.074351 14 1 0 -7.068466 -2.484211 1.426358 15 16 0 -7.655304 -1.711421 -0.827753 16 8 0 -7.299455 -1.963530 -2.186927 17 8 0 -8.970563 -1.564327 -0.288595 18 1 0 -6.394403 0.782889 -0.253579 19 1 0 -6.601316 -4.007959 0.603568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455973 0.000000 3 C 2.497651 1.455123 0.000000 4 C 2.849530 2.450510 1.355918 0.000000 5 C 2.451569 2.847731 2.435230 1.447710 0.000000 6 C 1.456325 2.496280 2.827325 2.435602 1.355677 7 C 1.375088 2.441677 3.747103 4.214829 3.701715 8 C 2.441992 1.378693 2.475764 3.700084 4.208190 9 H 3.471276 2.180960 1.089891 2.137627 3.437523 10 H 3.937864 3.451153 2.138685 1.089502 2.180792 11 H 3.452212 3.936425 3.397224 2.180701 1.089649 12 H 2.181924 3.470369 3.917124 3.437764 2.137407 13 H 2.173506 2.817575 4.245691 4.935225 4.602276 14 H 2.826317 2.179564 3.438703 4.608323 4.946590 15 S 2.723219 2.746356 3.906437 4.711424 4.682267 16 O 3.207450 3.236388 3.975772 4.528406 4.482235 17 O 3.859468 3.872199 5.133803 6.052738 6.031940 18 H 2.145815 3.420232 4.607585 4.852240 4.056351 19 H 3.421853 2.149042 2.723135 4.050182 4.838252 6 7 8 9 10 6 C 0.000000 7 C 2.473565 0.000000 8 C 3.740597 2.793681 0.000000 9 H 3.917110 4.613053 2.699316 0.000000 10 H 3.397425 5.303282 4.604592 2.495928 0.000000 11 H 2.138294 4.605045 5.295049 4.309183 2.464968 12 H 1.089924 2.692332 4.604811 5.006843 4.309190 13 H 3.438084 1.083562 2.719245 4.956472 6.017353 14 H 4.258832 2.710703 1.087205 3.679854 5.555334 15 S 3.847313 2.295652 2.306299 4.429740 5.690742 16 O 3.886926 3.150633 3.156495 4.506180 5.380526 17 O 5.093832 3.057126 3.056689 5.536375 7.040144 18 H 2.721071 1.084537 3.839888 5.545044 5.915590 19 H 4.595940 3.850396 1.085109 2.514633 4.782216 11 12 13 14 15 11 H 0.000000 12 H 2.495262 0.000000 13 H 5.551105 3.686409 0.000000 14 H 6.031036 4.972841 2.217096 0.000000 15 S 5.644282 4.330577 2.476590 2.454099 0.000000 16 O 5.305265 4.356371 3.679601 3.657909 1.427424 17 O 7.005222 5.465228 2.758519 2.721254 1.429067 18 H 4.786510 2.500564 1.795789 3.735035 2.853267 19 H 5.897348 5.530018 3.752968 1.793606 2.904076 16 17 18 19 16 O 0.000000 17 O 2.560396 0.000000 18 H 3.478472 3.485290 0.000000 19 H 3.529015 3.518611 4.871318 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 -0.640673 0.695954 -0.671501 2 6 0 -0.659992 -0.758891 -0.617562 3 6 0 -1.826500 -1.409713 -0.040435 4 6 0 -2.868825 -0.688575 0.441264 5 6 0 -2.833912 0.758587 0.422105 6 6 0 -1.766761 1.416477 -0.093871 7 6 0 0.521238 1.337752 -1.030558 8 6 0 0.503857 -1.451561 -0.875358 9 1 0 -1.836462 -2.499527 -0.032162 10 1 0 -3.754308 -1.170665 0.854207 11 1 0 -3.688125 1.293350 0.836453 12 1 0 -1.724382 2.505413 -0.112731 13 1 0 1.171625 1.005146 -1.830856 14 1 0 1.186302 -1.207141 -1.685631 15 16 0 1.788708 0.016673 0.354465 16 8 0 1.402403 0.093265 1.726486 17 8 0 3.116731 -0.030118 -0.171272 18 1 0 0.679613 2.383354 -0.790027 19 1 0 0.622750 -2.482050 -0.556898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0434764 0.7086769 0.6594435 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6623291261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.013441 0.002892 0.005150 Ang= 1.68 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) = 0.297723515820E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014337420 -0.011097792 -0.002804032 2 6 0.010382115 0.006867935 -0.005571211 3 6 -0.003687238 0.000935135 0.002550665 4 6 0.002000363 0.004224300 -0.001451260 5 6 0.001897387 -0.004664632 0.000027569 6 6 -0.003998710 0.000476139 0.003693091 7 6 -0.017597600 0.001101882 -0.007383641 8 6 -0.014376145 0.000497833 -0.003489833 9 1 -0.000188204 0.000062987 -0.000355401 10 1 -0.000136971 0.000043321 -0.000141187 11 1 -0.000141181 -0.000092322 0.000007305 12 1 -0.000010812 -0.000138786 -0.000002919 13 1 0.000110383 0.000743208 0.002853350 14 1 0.001097964 -0.000507890 0.001716083 15 16 0.008518431 -0.000423943 0.008916395 16 8 -0.001133599 0.000614212 0.001670329 17 8 0.001327716 -0.000051954 -0.001456325 18 1 0.001050252 0.001332370 0.001130931 19 1 0.000548429 0.000077999 0.000090092 ------------------------------------------------------------------- Cartesian Forces: Max 0.017597600 RMS 0.004930494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013001866 RMS 0.002290287 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05739 0.00515 0.00630 0.00726 0.00806 Eigenvalues --- 0.00912 0.01033 0.01503 0.01557 0.01914 Eigenvalues --- 0.02041 0.02070 0.02236 0.02307 0.02612 Eigenvalues --- 0.02776 0.02891 0.03017 0.03039 0.03780 Eigenvalues --- 0.03950 0.06884 0.07648 0.09079 0.10294 Eigenvalues --- 0.10403 0.10927 0.11068 0.11102 0.13558 Eigenvalues --- 0.14686 0.14765 0.16099 0.23275 0.24775 Eigenvalues --- 0.25952 0.26185 0.27123 0.27423 0.27591 Eigenvalues --- 0.27959 0.30683 0.37792 0.38669 0.41865 Eigenvalues --- 0.50328 0.53104 0.62878 0.65362 0.66624 Eigenvalues --- 0.71779 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D11 D17 1 -0.44004 0.36594 -0.32056 0.30267 -0.29743 R18 D20 D35 D18 D46 1 -0.27819 -0.24008 -0.23767 -0.12657 0.11695 RFO step: Lambda0=3.769003873D-03 Lambda=-1.52337282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04151567 RMS(Int)= 0.00106063 Iteration 2 RMS(Cart)= 0.00139777 RMS(Int)= 0.00036699 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00036699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75139 -0.00630 0.00000 0.00774 0.00741 2.75880 R2 2.75206 -0.00336 0.00000 0.00257 0.00248 2.75453 R3 2.59854 0.01300 0.00000 -0.00336 -0.00338 2.59516 R4 2.74978 -0.00275 0.00000 0.00352 0.00342 2.75321 R5 2.60535 0.00889 0.00000 -0.00684 -0.00694 2.59842 R6 2.56231 0.00191 0.00000 -0.00190 -0.00179 2.56052 R7 2.05960 -0.00013 0.00000 0.00004 0.00004 2.05964 R8 2.73577 -0.00404 0.00000 -0.00003 0.00018 2.73596 R9 2.05886 -0.00009 0.00000 0.00001 0.00001 2.05887 R10 2.56186 0.00205 0.00000 -0.00172 -0.00161 2.56025 R11 2.05914 -0.00015 0.00000 -0.00023 -0.00023 2.05891 R12 2.05966 -0.00014 0.00000 0.00000 0.00000 2.05966 R13 2.04763 0.00227 0.00000 0.00361 0.00372 2.05135 R14 2.04948 0.00061 0.00000 -0.00114 -0.00114 2.04834 R15 2.05452 0.00052 0.00000 -0.00182 -0.00171 2.05281 R16 4.35827 -0.00648 0.00000 0.10069 0.10034 4.45862 R17 2.05056 -0.00017 0.00000 -0.00197 -0.00197 2.04858 R18 4.68008 -0.00497 0.00000 0.01124 0.01123 4.69130 R19 4.63758 -0.00080 0.00000 0.04952 0.04990 4.68748 R20 2.69744 -0.00198 0.00000 -0.00703 -0.00703 2.69041 R21 2.70055 -0.00178 0.00000 -0.00650 -0.00650 2.69405 A1 2.05943 0.00100 0.00000 -0.00129 -0.00134 2.05809 A2 2.07974 -0.00097 0.00000 0.01573 0.01449 2.09424 A3 2.12471 -0.00009 0.00000 -0.00889 -0.00797 2.11674 A4 2.06263 0.00047 0.00000 -0.00304 -0.00303 2.05961 A5 2.07589 -0.00058 0.00000 0.01619 0.01488 2.09077 A6 2.12490 0.00003 0.00000 -0.00718 -0.00632 2.11858 A7 2.11680 0.00012 0.00000 0.00286 0.00254 2.11934 A8 2.04606 -0.00008 0.00000 -0.00192 -0.00177 2.04429 A9 2.12009 -0.00004 0.00000 -0.00085 -0.00069 2.11940 A10 2.10413 -0.00076 0.00000 0.00038 0.00037 2.10449 A11 2.12244 0.00041 0.00000 0.00042 0.00042 2.12286 A12 2.05662 0.00035 0.00000 -0.00080 -0.00080 2.05582 A13 2.10496 -0.00088 0.00000 -0.00028 -0.00028 2.10468 A14 2.05629 0.00041 0.00000 -0.00059 -0.00059 2.05570 A15 2.12193 0.00047 0.00000 0.00086 0.00086 2.12280 A16 2.11710 0.00007 0.00000 0.00288 0.00256 2.11967 A17 2.04584 -0.00003 0.00000 -0.00192 -0.00177 2.04407 A18 2.12004 -0.00003 0.00000 -0.00086 -0.00071 2.11932 A19 2.16128 0.00018 0.00000 0.00874 0.00717 2.16845 A20 2.11234 -0.00044 0.00000 0.00281 0.00331 2.11565 A21 1.95206 -0.00087 0.00000 -0.00131 -0.00075 1.95131 A22 2.16072 -0.00082 0.00000 0.00390 0.00328 2.16400 A23 1.62156 -0.00227 0.00000 -0.02420 -0.02473 1.59683 A24 2.11150 -0.00078 0.00000 0.00432 0.00458 2.11608 A25 1.94276 0.00087 0.00000 0.00807 0.00756 1.95032 A26 1.96821 0.00192 0.00000 0.00559 0.00558 1.97379 A27 1.18138 -0.00497 0.00000 0.07401 0.07323 1.25462 A28 1.20761 0.00294 0.00000 -0.01927 -0.01916 1.18845 A29 1.97789 -0.00009 0.00000 0.00911 0.00885 1.98674 A30 1.87622 -0.00002 0.00000 -0.01854 -0.01846 1.85776 A31 0.93271 0.00129 0.00000 -0.02022 -0.01969 0.91302 A32 2.43302 0.00089 0.00000 -0.00001 -0.00034 2.43268 A33 1.49071 -0.00153 0.00000 -0.02120 -0.02105 1.46966 A34 2.43313 0.00030 0.00000 0.00336 0.00292 2.43605 A35 1.47662 0.00026 0.00000 -0.01388 -0.01388 1.46273 A36 2.22290 -0.00059 0.00000 0.02518 0.02516 2.24806 D1 0.04347 -0.00049 0.00000 -0.04096 -0.04088 0.00260 D2 -2.88970 -0.00008 0.00000 -0.07114 -0.07143 -2.96113 D3 2.97892 -0.00086 0.00000 -0.01280 -0.01220 2.96672 D4 0.04576 -0.00045 0.00000 -0.04299 -0.04276 0.00299 D5 -0.05462 0.00016 0.00000 0.02946 0.02941 -0.02521 D6 3.10847 -0.00005 0.00000 0.02446 0.02442 3.13289 D7 -2.98446 0.00064 0.00000 -0.00255 -0.00246 -2.98692 D8 0.17863 0.00043 0.00000 -0.00755 -0.00745 0.17117 D9 0.72557 0.00350 0.00000 -0.09390 -0.09423 0.63134 D10 -2.80337 -0.00032 0.00000 -0.06098 -0.06122 -2.86459 D11 -2.63016 0.00325 0.00000 -0.06357 -0.06364 -2.69380 D12 0.12408 -0.00058 0.00000 -0.03065 -0.03063 0.09345 D13 -0.00471 0.00052 0.00000 0.02676 0.02683 0.02212 D14 3.11369 0.00050 0.00000 0.03096 0.03103 -3.13847 D15 2.92230 0.00003 0.00000 0.06079 0.06057 2.98287 D16 -0.24249 0.00002 0.00000 0.06498 0.06477 -0.17772 D17 -0.75469 -0.00271 0.00000 0.10240 0.10294 -0.65175 D18 0.73508 -0.00119 0.00000 0.06106 0.06144 0.79652 D19 2.80940 -0.00076 0.00000 0.05235 0.05247 2.86187 D20 2.60307 -0.00234 0.00000 0.07044 0.07079 2.67387 D21 -2.19035 -0.00082 0.00000 0.02910 0.02930 -2.16105 D22 -0.11603 -0.00039 0.00000 0.02039 0.02033 -0.09570 D23 -0.02557 -0.00018 0.00000 0.00071 0.00062 -0.02495 D24 3.11747 -0.00003 0.00000 0.00289 0.00285 3.12032 D25 3.14021 -0.00016 0.00000 -0.00366 -0.00375 3.13646 D26 0.00006 -0.00001 0.00000 -0.00147 -0.00152 -0.00146 D27 0.01550 -0.00018 0.00000 -0.01364 -0.01366 0.00184 D28 -3.12326 0.00010 0.00000 -0.01193 -0.01190 -3.13516 D29 -3.12748 -0.00032 0.00000 -0.01574 -0.01581 3.13989 D30 0.01694 -0.00005 0.00000 -0.01403 -0.01405 0.00289 D31 0.02564 0.00013 0.00000 -0.00208 -0.00203 0.02361 D32 -3.13837 0.00035 0.00000 0.00312 0.00317 -3.13520 D33 -3.11889 -0.00015 0.00000 -0.00386 -0.00386 -3.12275 D34 0.00029 0.00007 0.00000 0.00134 0.00134 0.00163 D35 -1.57759 -0.00087 0.00000 0.07656 0.07653 -1.50106 D36 1.92021 0.00258 0.00000 0.04571 0.04562 1.96583 D37 -1.32425 -0.00259 0.00000 -0.02171 -0.02116 -1.34541 D38 1.05137 -0.00095 0.00000 -0.02700 -0.02680 1.02456 D39 -2.68392 -0.00204 0.00000 0.00185 0.00198 -2.68193 D40 2.76906 -0.00114 0.00000 -0.01532 -0.01483 2.75423 D41 -1.13851 0.00050 0.00000 -0.02061 -0.02047 -1.15898 D42 1.40939 -0.00059 0.00000 0.00824 0.00832 1.41771 D43 1.71001 0.00227 0.00000 -0.01638 -0.01702 1.69298 D44 2.12898 0.00084 0.00000 -0.02211 -0.02253 2.10645 D45 -0.06977 -0.00073 0.00000 -0.00901 -0.00948 -0.07925 D46 -2.64138 0.00224 0.00000 -0.02300 -0.02318 -2.66456 Item Value Threshold Converged? Maximum Force 0.013002 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.169825 0.001800 NO RMS Displacement 0.041491 0.001200 NO Predicted change in Energy= 1.213323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.171580 -0.952454 -0.015303 2 6 0 -5.236348 -2.385775 0.254301 3 6 0 -4.130152 -3.218029 -0.199948 4 6 0 -3.056919 -2.683769 -0.831361 5 6 0 -2.993345 -1.262814 -1.101523 6 6 0 -4.004851 -0.443612 -0.725600 7 6 0 -6.272505 -0.161907 0.205932 8 6 0 -6.402802 -2.940155 0.726252 9 1 0 -4.194663 -4.286324 0.006196 10 1 0 -2.219005 -3.300354 -1.155011 11 1 0 -2.112005 -0.882842 -1.617213 12 1 0 -3.973922 0.627042 -0.927292 13 1 0 -6.972711 -0.304593 1.023074 14 1 0 -7.063862 -2.451115 1.436104 15 16 0 -7.681658 -1.754692 -0.863076 16 8 0 -7.318558 -2.027178 -2.212462 17 8 0 -8.983117 -1.602557 -0.301407 18 1 0 -6.342072 0.834769 -0.214433 19 1 0 -6.570057 -4.010735 0.693435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459894 0.000000 3 C 2.500299 1.456935 0.000000 4 C 2.852226 2.453033 1.354970 0.000000 5 C 2.453754 2.851380 2.434755 1.447806 0.000000 6 C 1.457635 2.499758 2.826553 2.434762 1.354827 7 C 1.373297 2.453885 3.754237 4.216130 3.697881 8 C 2.452909 1.375023 2.469817 3.699570 4.216471 9 H 3.474121 2.181456 1.089914 2.136386 3.436833 10 H 3.940719 3.453545 2.138085 1.089507 2.180374 11 H 3.454268 3.939911 3.396271 2.180314 1.089530 12 H 2.181953 3.473752 3.916377 3.436796 2.136222 13 H 2.177619 2.817319 4.250181 4.942958 4.611666 14 H 2.816610 2.177323 3.445501 4.609893 4.941733 15 S 2.768175 2.761582 3.897985 4.717245 4.720072 16 O 3.254543 3.247939 3.954020 4.527705 4.530553 17 O 3.877151 3.867883 5.115791 6.047288 6.052519 18 H 2.145663 3.437185 4.617139 4.853137 4.049785 19 H 3.436732 2.147583 2.716552 4.053144 4.854464 6 7 8 9 10 6 C 0.000000 7 C 2.467663 0.000000 8 C 3.753767 2.829553 0.000000 9 H 3.916375 4.622568 2.684498 0.000000 10 H 3.396265 5.304043 4.601418 2.494748 0.000000 11 H 2.137935 4.599279 5.304272 4.307739 2.463624 12 H 1.089925 2.681440 4.621532 5.006126 4.307671 13 H 3.447518 1.085528 2.712763 4.960421 6.026306 14 H 4.249774 2.716623 1.086301 3.693905 5.559472 15 S 3.905988 2.380221 2.359398 4.395899 5.684617 16 O 3.962208 3.228326 3.210635 4.448022 5.361401 17 O 5.128959 3.111315 3.082738 5.497865 7.025978 18 H 2.712591 1.083932 3.890839 5.557485 5.914695 19 H 4.617176 3.890974 1.084064 2.488120 4.780486 11 12 13 14 15 11 H 0.000000 12 H 2.494489 0.000000 13 H 5.561651 3.696567 0.000000 14 H 6.025207 4.960687 2.187797 0.000000 15 S 5.687696 4.407277 2.482530 2.480505 0.000000 16 O 5.363956 4.459051 3.681793 3.681932 1.423704 17 O 7.032888 5.518594 2.735085 2.724432 1.425627 18 H 4.776134 2.481825 1.796462 3.747304 2.986727 19 H 5.915830 5.556587 3.742497 1.796612 2.957721 16 17 18 19 16 O 0.000000 17 O 2.569668 0.000000 18 H 3.624415 3.594890 0.000000 19 H 3.597081 3.551322 4.935090 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 -0.658374 0.736790 -0.640341 2 6 0 -0.651661 -0.723061 -0.649266 3 6 0 -1.794843 -1.416020 -0.069955 4 6 0 -2.849233 -0.735216 0.440644 5 6 0 -2.855274 0.712531 0.452339 6 6 0 -1.807794 1.410425 -0.048946 7 6 0 0.476156 1.430581 -0.983037 8 6 0 0.493902 -1.398876 -0.998045 9 1 0 -1.773580 -2.505665 -0.081490 10 1 0 -3.714441 -1.250172 0.856892 11 1 0 -3.723576 1.213333 0.879333 12 1 0 -1.795375 2.500255 -0.041728 13 1 0 1.175527 1.116428 -1.751515 14 1 0 1.179805 -1.071249 -1.774091 15 16 0 1.809953 -0.000510 0.372846 16 8 0 1.426286 -0.012878 1.743823 17 8 0 3.120556 -0.003153 -0.188157 18 1 0 0.584350 2.482739 -0.746040 19 1 0 0.616037 -2.452178 -0.772584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0021519 0.7013896 0.6550153 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7019499688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.025463 -0.002376 -0.004349 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401350693340E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338779 0.000078389 -0.000038264 2 6 -0.000586583 -0.000306079 0.000336376 3 6 0.000154541 -0.000124958 -0.000083729 4 6 -0.000055781 -0.000183229 0.000107194 5 6 -0.000038809 0.000189919 -0.000037842 6 6 0.000144903 0.000058363 -0.000136447 7 6 -0.000106596 -0.000079594 0.000139946 8 6 0.000867044 0.000192850 0.000255278 9 1 -0.000031208 -0.000025012 -0.000093031 10 1 -0.000004717 -0.000018572 -0.000017765 11 1 0.000018088 0.000016416 0.000024093 12 1 0.000016175 0.000000264 -0.000009119 13 1 -0.000082298 -0.000017036 0.000009338 14 1 -0.000176415 0.000037619 -0.000266043 15 16 -0.000294247 0.000131563 0.000121999 16 8 -0.000052392 -0.000011379 0.000035083 17 8 -0.000101157 0.000069482 -0.000245758 18 1 -0.000084047 -0.000040444 -0.000045975 19 1 0.000074719 0.000031440 -0.000055333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867044 RMS 0.000191170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506336 RMS 0.000111079 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.05991 0.00524 0.00622 0.00668 0.00725 Eigenvalues --- 0.00883 0.01025 0.01482 0.01537 0.01952 Eigenvalues --- 0.02063 0.02204 0.02241 0.02330 0.02570 Eigenvalues --- 0.02823 0.03006 0.03032 0.03140 0.03804 Eigenvalues --- 0.03963 0.06896 0.07652 0.09149 0.10373 Eigenvalues --- 0.10403 0.10928 0.11069 0.11105 0.13660 Eigenvalues --- 0.14687 0.14778 0.16160 0.23344 0.24824 Eigenvalues --- 0.25957 0.26193 0.27134 0.27433 0.27612 Eigenvalues --- 0.27959 0.30737 0.37944 0.38693 0.41886 Eigenvalues --- 0.50328 0.53118 0.63004 0.65374 0.66775 Eigenvalues --- 0.71799 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 -0.46166 0.35418 -0.31155 -0.31053 0.28692 R18 D20 D35 D18 A28 1 -0.26192 -0.24783 -0.22469 -0.13197 0.10998 RFO step: Lambda0=1.702372461D-06 Lambda=-2.93139715D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00742801 RMS(Int)= 0.00004130 Iteration 2 RMS(Cart)= 0.00004996 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75880 0.00012 0.00000 0.00016 0.00017 2.75897 R2 2.75453 0.00017 0.00000 -0.00046 -0.00046 2.75407 R3 2.59516 0.00028 0.00000 0.00123 0.00124 2.59639 R4 2.75321 0.00018 0.00000 0.00071 0.00070 2.75391 R5 2.59842 -0.00051 0.00000 -0.00096 -0.00096 2.59746 R6 2.56052 -0.00004 0.00000 -0.00008 -0.00008 2.56044 R7 2.05964 0.00001 0.00000 -0.00005 -0.00005 2.05959 R8 2.73596 0.00023 0.00000 0.00046 0.00047 2.73642 R9 2.05887 0.00001 0.00000 0.00003 0.00003 2.05890 R10 2.56025 -0.00003 0.00000 0.00010 0.00010 2.56035 R11 2.05891 0.00001 0.00000 0.00001 0.00001 2.05893 R12 2.05966 0.00000 0.00000 -0.00009 -0.00009 2.05957 R13 2.05135 0.00006 0.00000 0.00023 0.00022 2.05157 R14 2.04834 -0.00001 0.00000 -0.00007 -0.00007 2.04827 R15 2.05281 0.00005 0.00000 -0.00057 -0.00056 2.05225 R16 4.45862 0.00039 0.00000 0.01901 0.01898 4.47760 R17 2.04858 -0.00004 0.00000 -0.00009 -0.00009 2.04849 R18 4.69130 -0.00001 0.00000 -0.00856 -0.00856 4.68274 R19 4.68748 -0.00016 0.00000 0.00041 0.00042 4.68789 R20 2.69041 -0.00004 0.00000 0.00018 0.00018 2.69059 R21 2.69405 0.00000 0.00000 -0.00012 -0.00012 2.69392 A1 2.05809 0.00005 0.00000 0.00101 0.00100 2.05909 A2 2.09424 -0.00023 0.00000 -0.00340 -0.00341 2.09083 A3 2.11674 0.00018 0.00000 0.00220 0.00222 2.11895 A4 2.05961 -0.00003 0.00000 -0.00052 -0.00052 2.05909 A5 2.09077 0.00007 0.00000 0.00035 0.00034 2.09111 A6 2.11858 -0.00005 0.00000 0.00001 0.00003 2.11861 A7 2.11934 -0.00003 0.00000 -0.00034 -0.00035 2.11899 A8 2.04429 0.00003 0.00000 0.00028 0.00029 2.04457 A9 2.11940 0.00000 0.00000 0.00010 0.00010 2.11950 A10 2.10449 0.00004 0.00000 0.00030 0.00030 2.10479 A11 2.12286 -0.00003 0.00000 -0.00014 -0.00014 2.12272 A12 2.05582 -0.00001 0.00000 -0.00017 -0.00017 2.05565 A13 2.10468 0.00002 0.00000 0.00015 0.00015 2.10483 A14 2.05570 0.00000 0.00000 -0.00006 -0.00006 2.05563 A15 2.12280 -0.00002 0.00000 -0.00008 -0.00008 2.12271 A16 2.11967 -0.00006 0.00000 -0.00070 -0.00071 2.11896 A17 2.04407 0.00005 0.00000 0.00044 0.00044 2.04451 A18 2.11932 0.00001 0.00000 0.00025 0.00025 2.11957 A19 2.16845 0.00004 0.00000 -0.00238 -0.00244 2.16601 A20 2.11565 0.00001 0.00000 0.00014 0.00015 2.11580 A21 1.95131 -0.00004 0.00000 0.00011 0.00013 1.95144 A22 2.16400 0.00024 0.00000 0.00288 0.00286 2.16686 A23 1.59683 0.00024 0.00000 -0.00317 -0.00318 1.59365 A24 2.11608 -0.00015 0.00000 -0.00121 -0.00120 2.11488 A25 1.95032 -0.00004 0.00000 0.00105 0.00103 1.95135 A26 1.97379 -0.00007 0.00000 0.00474 0.00474 1.97853 A27 1.25462 0.00009 0.00000 -0.00921 -0.00926 1.24536 A28 1.18845 -0.00014 0.00000 -0.00235 -0.00237 1.18609 A29 1.98674 -0.00002 0.00000 -0.00501 -0.00502 1.98172 A30 1.85776 0.00026 0.00000 0.01547 0.01545 1.87321 A31 0.91302 -0.00007 0.00000 -0.00103 -0.00102 0.91200 A32 2.43268 0.00003 0.00000 -0.00121 -0.00124 2.43145 A33 1.46966 0.00013 0.00000 0.00204 0.00208 1.47174 A34 2.43605 -0.00002 0.00000 -0.00569 -0.00571 2.43034 A35 1.46273 0.00020 0.00000 0.01398 0.01399 1.47672 A36 2.24806 -0.00016 0.00000 -0.00385 -0.00388 2.24418 D1 0.00260 -0.00003 0.00000 -0.00463 -0.00463 -0.00204 D2 -2.96113 0.00001 0.00000 -0.00368 -0.00369 -2.96482 D3 2.96672 -0.00001 0.00000 -0.00556 -0.00555 2.96117 D4 0.00299 0.00002 0.00000 -0.00461 -0.00461 -0.00162 D5 -0.02521 0.00000 0.00000 0.00002 0.00002 -0.02519 D6 3.13289 0.00000 0.00000 0.00135 0.00135 3.13424 D7 -2.98692 0.00003 0.00000 0.00156 0.00156 -2.98536 D8 0.17117 0.00003 0.00000 0.00290 0.00289 0.17407 D9 0.63134 -0.00002 0.00000 0.01328 0.01326 0.64461 D10 -2.86459 0.00000 0.00000 0.00566 0.00564 -2.85895 D11 -2.69380 -0.00002 0.00000 0.01216 0.01216 -2.68164 D12 0.09345 0.00000 0.00000 0.00454 0.00454 0.09799 D13 0.02212 0.00004 0.00000 0.00568 0.00568 0.02780 D14 -3.13847 0.00006 0.00000 0.00808 0.00808 -3.13039 D15 2.98287 0.00001 0.00000 0.00475 0.00475 2.98762 D16 -0.17772 0.00004 0.00000 0.00715 0.00715 -0.17058 D17 -0.65175 0.00014 0.00000 0.00951 0.00953 -0.64222 D18 0.79652 -0.00004 0.00000 -0.00308 -0.00308 0.79344 D19 2.86187 0.00000 0.00000 0.00005 0.00005 2.86192 D20 2.67387 0.00017 0.00000 0.01055 0.01056 2.68443 D21 -2.16105 0.00000 0.00000 -0.00205 -0.00204 -2.16310 D22 -0.09570 0.00003 0.00000 0.00108 0.00108 -0.09462 D23 -0.02495 -0.00002 0.00000 -0.00200 -0.00200 -0.02695 D24 3.12032 0.00000 0.00000 0.00013 0.00013 3.12045 D25 3.13646 -0.00005 0.00000 -0.00450 -0.00450 3.13196 D26 -0.00146 -0.00003 0.00000 -0.00237 -0.00237 -0.00382 D27 0.00184 -0.00001 0.00000 -0.00289 -0.00289 -0.00105 D28 -3.13516 0.00000 0.00000 -0.00235 -0.00235 -3.13751 D29 3.13989 -0.00004 0.00000 -0.00494 -0.00494 3.13495 D30 0.00289 -0.00003 0.00000 -0.00439 -0.00440 -0.00151 D31 0.02361 0.00003 0.00000 0.00381 0.00381 0.02742 D32 -3.13520 0.00002 0.00000 0.00242 0.00242 -3.13278 D33 -3.12275 0.00002 0.00000 0.00325 0.00325 -3.11950 D34 0.00163 0.00001 0.00000 0.00186 0.00186 0.00348 D35 -1.50106 -0.00017 0.00000 -0.01539 -0.01540 -1.51646 D36 1.96583 -0.00019 0.00000 -0.00846 -0.00847 1.95737 D37 -1.34541 -0.00005 0.00000 -0.00158 -0.00160 -1.34701 D38 1.02456 -0.00004 0.00000 -0.00282 -0.00282 1.02174 D39 -2.68193 -0.00001 0.00000 0.00449 0.00452 -2.67741 D40 2.75423 0.00002 0.00000 -0.00007 -0.00008 2.75415 D41 -1.15898 0.00002 0.00000 -0.00131 -0.00130 -1.16028 D42 1.41771 0.00005 0.00000 0.00601 0.00604 1.42375 D43 1.69298 -0.00018 0.00000 0.00280 0.00278 1.69576 D44 2.10645 -0.00007 0.00000 0.00342 0.00340 2.10985 D45 -0.07925 0.00002 0.00000 0.01294 0.01294 -0.06631 D46 -2.66456 0.00009 0.00000 0.01960 0.01956 -2.64499 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.045445 0.001800 NO RMS Displacement 0.007437 0.001200 NO Predicted change in Energy=-1.385328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.171771 -0.954845 -0.016324 2 6 0 -5.234189 -2.387761 0.256448 3 6 0 -4.128303 -3.219511 -0.200664 4 6 0 -3.055455 -2.683671 -0.831296 5 6 0 -2.992636 -1.262177 -1.100119 6 6 0 -4.006137 -0.444230 -0.726649 7 6 0 -6.277542 -0.169347 0.202786 8 6 0 -6.398057 -2.942662 0.732677 9 1 0 -4.193918 -4.288633 0.000646 10 1 0 -2.217913 -3.299608 -1.157182 11 1 0 -2.110359 -0.880929 -1.613277 12 1 0 -3.976900 0.626248 -0.929274 13 1 0 -6.970063 -0.309438 1.027054 14 1 0 -7.063820 -2.452241 1.436703 15 16 0 -7.683076 -1.748468 -0.860083 16 8 0 -7.315258 -2.022081 -2.208065 17 8 0 -8.987868 -1.578508 -0.311576 18 1 0 -6.354183 0.824430 -0.223085 19 1 0 -6.562684 -4.013662 0.701945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459982 0.000000 3 C 2.500304 1.457307 0.000000 4 C 2.851633 2.453086 1.354926 0.000000 5 C 2.453099 2.851627 2.435142 1.448053 0.000000 6 C 1.457392 2.500381 2.827326 2.435127 1.354881 7 C 1.373952 2.452107 3.753066 4.215803 3.698979 8 C 2.452793 1.374517 2.469727 3.699470 4.216641 9 H 3.474281 2.181952 1.089887 2.136382 3.437179 10 H 3.940145 3.453655 2.137974 1.089521 2.180499 11 H 3.453689 3.940143 3.396548 2.180499 1.089538 12 H 2.181983 3.474330 3.917099 3.437183 2.136379 13 H 2.176934 2.815408 4.248696 4.941114 4.610044 14 H 2.816618 2.178236 3.447744 4.611331 4.942294 15 S 2.765577 2.766294 3.903231 4.721262 4.721687 16 O 3.246113 3.246289 3.952237 4.525386 4.526595 17 O 3.877980 3.881707 5.130357 6.056816 6.055137 18 H 2.146315 3.435478 4.616114 4.853689 4.052545 19 H 3.436118 2.146373 2.715067 4.052204 4.854209 6 7 8 9 10 6 C 0.000000 7 C 2.469552 0.000000 8 C 3.754075 2.826055 0.000000 9 H 3.917098 4.620700 2.684350 0.000000 10 H 3.396511 5.303643 4.601366 2.494660 0.000000 11 H 2.137940 4.601070 5.304582 4.307947 2.463656 12 H 1.089879 2.684675 4.621818 5.006786 4.307938 13 H 3.446520 1.085647 2.710667 4.959283 6.024527 14 H 4.249898 2.711530 1.086005 3.697423 5.561392 15 S 3.903681 2.366187 2.369443 4.400855 5.688788 16 O 3.954047 3.212737 3.215073 4.445045 5.359044 17 O 5.126063 3.097769 3.107814 5.515816 7.036301 18 H 2.715952 1.083897 3.886694 5.555198 5.915146 19 H 4.617105 3.887058 1.084014 2.485656 4.779462 11 12 13 14 15 11 H 0.000000 12 H 2.494678 0.000000 13 H 5.560096 3.696180 0.000000 14 H 6.025627 4.960244 2.183623 0.000000 15 S 5.689912 4.402250 2.478000 2.480726 0.000000 16 O 5.361620 4.448998 3.676724 3.678667 1.423801 17 O 7.034286 5.509293 2.733863 2.742599 1.425563 18 H 4.780264 2.487861 1.796611 3.740997 2.965051 19 H 5.915865 5.556610 3.740712 1.796953 2.970912 16 17 18 19 16 O 0.000000 17 O 2.567305 0.000000 18 H 3.600894 3.566265 0.000000 19 H 3.605679 3.583116 4.930141 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 -0.655278 0.729868 -0.644175 2 6 0 -0.656941 -0.730113 -0.644742 3 6 0 -1.802838 -1.412684 -0.057579 4 6 0 -2.854066 -0.722085 0.446226 5 6 0 -2.853302 0.725967 0.445032 6 6 0 -1.800874 1.414642 -0.058779 7 6 0 0.486816 1.411426 -0.988917 8 6 0 0.483318 -1.414625 -0.991944 9 1 0 -1.785071 -2.502423 -0.055545 10 1 0 -3.721134 -1.229087 0.868362 11 1 0 -3.720491 1.234566 0.865035 12 1 0 -1.782249 2.504361 -0.059226 13 1 0 1.177573 1.089839 -1.762263 14 1 0 1.175513 -1.093782 -1.764817 15 16 0 1.811332 -0.001970 0.370056 16 8 0 1.422488 -0.003028 1.739730 17 8 0 3.126129 0.005292 -0.180841 18 1 0 0.606215 2.462843 -0.754185 19 1 0 0.598380 -2.467288 -0.760108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0062030 0.7009530 0.6544072 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7099166268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004089 0.000138 0.001314 Ang= 0.49 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) = 0.400364112539E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466361 -0.000342800 -0.000095040 2 6 -0.000197273 -0.000005350 0.000111186 3 6 -0.000033217 0.000030353 -0.000019205 4 6 -0.000029077 0.000042257 -0.000032053 5 6 0.000022643 -0.000074787 -0.000003903 6 6 -0.000090287 -0.000025946 0.000059848 7 6 -0.000314626 0.000159236 -0.000095203 8 6 0.000176235 0.000121872 -0.000095892 9 1 0.000021034 0.000006131 0.000039679 10 1 0.000007545 0.000002658 0.000010298 11 1 -0.000004313 -0.000004957 -0.000010805 12 1 -0.000007441 -0.000000421 -0.000004111 13 1 -0.000131923 0.000058030 0.000142611 14 1 0.000048204 -0.000035006 -0.000088748 15 16 0.000125141 0.000068379 0.000072715 16 8 0.000032605 -0.000052963 -0.000126272 17 8 -0.000129358 -0.000077280 0.000081659 18 1 0.000063445 0.000099140 0.000055982 19 1 -0.000025697 0.000031456 -0.000002745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466361 RMS 0.000115233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429370 RMS 0.000064741 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05922 0.00523 0.00594 0.00719 0.00881 Eigenvalues --- 0.00941 0.01030 0.01450 0.01541 0.01951 Eigenvalues --- 0.02069 0.02192 0.02236 0.02322 0.02544 Eigenvalues --- 0.02814 0.03010 0.03035 0.03147 0.03805 Eigenvalues --- 0.03962 0.06897 0.07653 0.09150 0.10382 Eigenvalues --- 0.10404 0.10928 0.11069 0.11105 0.13654 Eigenvalues --- 0.14687 0.14778 0.16159 0.23353 0.24819 Eigenvalues --- 0.25957 0.26193 0.27135 0.27433 0.27613 Eigenvalues --- 0.27959 0.30738 0.37967 0.38697 0.41888 Eigenvalues --- 0.50328 0.53134 0.63060 0.65377 0.66784 Eigenvalues --- 0.71801 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 -0.45892 0.35516 -0.31244 -0.30936 0.28729 R18 D20 D35 D18 D46 1 -0.26398 -0.24517 -0.22670 -0.13372 0.11244 RFO step: Lambda0=2.116821519D-08 Lambda=-4.08300654D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252677 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75897 -0.00011 0.00000 -0.00029 -0.00029 2.75868 R2 2.75407 -0.00009 0.00000 -0.00017 -0.00017 2.75390 R3 2.59639 0.00043 0.00000 0.00051 0.00051 2.59690 R4 2.75391 -0.00003 0.00000 -0.00004 -0.00004 2.75387 R5 2.59746 -0.00024 0.00000 -0.00030 -0.00030 2.59716 R6 2.56044 -0.00002 0.00000 -0.00001 -0.00001 2.56043 R7 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R8 2.73642 -0.00007 0.00000 -0.00014 -0.00014 2.73628 R9 2.05890 0.00000 0.00000 0.00003 0.00003 2.05892 R10 2.56035 0.00003 0.00000 0.00006 0.00006 2.56041 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05957 0.00000 0.00000 0.00002 0.00002 2.05959 R13 2.05157 0.00012 0.00000 0.00040 0.00040 2.05197 R14 2.04827 0.00006 0.00000 0.00018 0.00018 2.04845 R15 2.05225 -0.00007 0.00000 -0.00019 -0.00019 2.05206 R16 4.47760 -0.00001 0.00000 -0.00365 -0.00365 4.47394 R17 2.04849 -0.00003 0.00000 0.00000 0.00000 2.04849 R18 4.68274 0.00007 0.00000 0.00241 0.00241 4.68515 R19 4.68789 -0.00006 0.00000 -0.00249 -0.00249 4.68541 R20 2.69059 0.00014 0.00000 0.00037 0.00037 2.69096 R21 2.69392 0.00014 0.00000 0.00036 0.00036 2.69429 A1 2.05909 0.00003 0.00000 0.00002 0.00002 2.05911 A2 2.09083 -0.00003 0.00000 0.00031 0.00031 2.09113 A3 2.11895 0.00000 0.00000 -0.00039 -0.00039 2.11856 A4 2.05909 -0.00001 0.00000 0.00001 0.00001 2.05910 A5 2.09111 0.00007 0.00000 0.00004 0.00004 2.09115 A6 2.11861 -0.00006 0.00000 -0.00010 -0.00010 2.11851 A7 2.11899 0.00002 0.00000 0.00003 0.00003 2.11903 A8 2.04457 -0.00001 0.00000 -0.00002 -0.00002 2.04455 A9 2.11950 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A10 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A11 2.12272 0.00001 0.00000 0.00000 0.00000 2.12272 A12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05569 A13 2.10483 -0.00002 0.00000 -0.00006 -0.00006 2.10477 A14 2.05563 0.00001 0.00000 0.00005 0.00005 2.05568 A15 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A16 2.11896 0.00000 0.00000 0.00006 0.00006 2.11902 A17 2.04451 -0.00001 0.00000 0.00002 0.00002 2.04453 A18 2.11957 0.00000 0.00000 -0.00007 -0.00007 2.11950 A19 2.16601 -0.00006 0.00000 0.00077 0.00077 2.16678 A20 2.11580 0.00002 0.00000 -0.00059 -0.00059 2.11521 A21 1.95144 0.00003 0.00000 -0.00040 -0.00040 1.95104 A22 2.16686 0.00002 0.00000 -0.00004 -0.00004 2.16682 A23 1.59365 0.00005 0.00000 0.00090 0.00090 1.59455 A24 2.11488 -0.00003 0.00000 0.00022 0.00022 2.11509 A25 1.95135 0.00001 0.00000 -0.00036 -0.00036 1.95100 A26 1.97853 -0.00002 0.00000 -0.00096 -0.00096 1.97757 A27 1.24536 -0.00004 0.00000 0.00111 0.00111 1.24647 A28 1.18609 0.00003 0.00000 0.00053 0.00053 1.18661 A29 1.98172 -0.00002 0.00000 -0.00144 -0.00145 1.98027 A30 1.87321 -0.00006 0.00000 -0.00354 -0.00355 1.86967 A31 0.91200 0.00002 0.00000 0.00038 0.00038 0.91238 A32 2.43145 0.00004 0.00000 0.00015 0.00015 2.43159 A33 1.47174 0.00000 0.00000 0.00394 0.00394 1.47568 A34 2.43034 -0.00003 0.00000 -0.00122 -0.00122 2.42912 A35 1.47672 -0.00003 0.00000 -0.00235 -0.00236 1.47437 A36 2.24418 0.00001 0.00000 -0.00027 -0.00029 2.24389 D1 -0.00204 0.00000 0.00000 0.00115 0.00115 -0.00088 D2 -2.96482 0.00002 0.00000 0.00144 0.00144 -2.96338 D3 2.96117 -0.00001 0.00000 0.00070 0.00070 2.96186 D4 -0.00162 0.00001 0.00000 0.00098 0.00098 -0.00063 D5 -0.02519 0.00001 0.00000 0.00020 0.00020 -0.02499 D6 3.13424 -0.00001 0.00000 -0.00040 -0.00040 3.13384 D7 -2.98536 0.00002 0.00000 0.00058 0.00058 -2.98478 D8 0.17407 0.00001 0.00000 -0.00001 -0.00001 0.17405 D9 0.64461 -0.00001 0.00000 -0.00167 -0.00167 0.64294 D10 -2.85895 -0.00005 0.00000 -0.00252 -0.00252 -2.86147 D11 -2.68164 -0.00002 0.00000 -0.00210 -0.00210 -2.68374 D12 0.09799 -0.00006 0.00000 -0.00295 -0.00295 0.09504 D13 0.02780 -0.00001 0.00000 -0.00166 -0.00166 0.02614 D14 -3.13039 -0.00002 0.00000 -0.00198 -0.00198 -3.13238 D15 2.98762 -0.00001 0.00000 -0.00194 -0.00194 2.98568 D16 -0.17058 -0.00003 0.00000 -0.00226 -0.00226 -0.17283 D17 -0.64222 -0.00003 0.00000 -0.00080 -0.00080 -0.64302 D18 0.79344 -0.00002 0.00000 0.00035 0.00035 0.79379 D19 2.86192 -0.00002 0.00000 -0.00010 -0.00010 2.86182 D20 2.68443 -0.00002 0.00000 -0.00052 -0.00052 2.68391 D21 -2.16310 -0.00001 0.00000 0.00064 0.00064 -2.16246 D22 -0.09462 -0.00001 0.00000 0.00018 0.00018 -0.09444 D23 -0.02695 0.00001 0.00000 0.00080 0.00080 -0.02615 D24 3.12045 0.00000 0.00000 0.00024 0.00024 3.12069 D25 3.13196 0.00002 0.00000 0.00113 0.00113 3.13309 D26 -0.00382 0.00001 0.00000 0.00057 0.00057 -0.00325 D27 -0.00105 0.00000 0.00000 0.00063 0.00063 -0.00042 D28 -3.13751 0.00000 0.00000 0.00040 0.00040 -3.13711 D29 3.13495 0.00002 0.00000 0.00116 0.00116 3.13612 D30 -0.00151 0.00001 0.00000 0.00094 0.00094 -0.00057 D31 0.02742 -0.00001 0.00000 -0.00111 -0.00111 0.02631 D32 -3.13278 0.00000 0.00000 -0.00049 -0.00049 -3.13327 D33 -3.11950 -0.00001 0.00000 -0.00088 -0.00088 -3.12038 D34 0.00348 0.00001 0.00000 -0.00026 -0.00026 0.00323 D35 -1.51646 0.00006 0.00000 0.00226 0.00226 -1.51419 D36 1.95737 0.00010 0.00000 0.00311 0.00311 1.96048 D37 -1.34701 -0.00005 0.00000 0.00024 0.00024 -1.34676 D38 1.02174 0.00000 0.00000 0.00071 0.00071 1.02245 D39 -2.67741 -0.00009 0.00000 -0.00628 -0.00627 -2.68368 D40 2.75415 -0.00004 0.00000 -0.00018 -0.00018 2.75398 D41 -1.16028 0.00002 0.00000 0.00029 0.00028 -1.16000 D42 1.42375 -0.00007 0.00000 -0.00670 -0.00669 1.41706 D43 1.69576 -0.00003 0.00000 -0.00091 -0.00091 1.69485 D44 2.10985 -0.00006 0.00000 -0.00080 -0.00080 2.10905 D45 -0.06631 -0.00001 0.00000 0.00076 0.00076 -0.06555 D46 -2.64499 -0.00010 0.00000 -0.00684 -0.00684 -2.65184 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.019049 0.001800 NO RMS Displacement 0.002527 0.001200 NO Predicted change in Energy=-2.030797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.171178 -0.954062 -0.015578 2 6 0 -5.234566 -2.386916 0.256475 3 6 0 -4.128913 -3.219094 -0.200358 4 6 0 -3.056249 -2.683876 -0.831817 5 6 0 -2.992989 -1.262534 -1.100934 6 6 0 -4.005615 -0.444010 -0.726240 7 6 0 -6.276375 -0.167400 0.203940 8 6 0 -6.398973 -2.941414 0.731401 9 1 0 -4.194396 -4.288010 0.002126 10 1 0 -2.218972 -3.300203 -1.157693 11 1 0 -2.111089 -0.881783 -1.615101 12 1 0 -3.975828 0.626498 -0.928680 13 1 0 -6.970405 -0.307423 1.027227 14 1 0 -7.064652 -2.451299 1.435567 15 16 0 -7.682717 -1.748376 -0.860379 16 8 0 -7.313524 -2.023845 -2.207812 17 8 0 -8.988888 -1.588589 -0.311597 18 1 0 -6.350466 0.827527 -0.219936 19 1 0 -6.564337 -4.012285 0.700052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459829 0.000000 3 C 2.500165 1.457286 0.000000 4 C 2.851566 2.453086 1.354920 0.000000 5 C 2.453092 2.851571 2.435053 1.447978 0.000000 6 C 1.457303 2.500187 2.827161 2.435045 1.354912 7 C 1.374222 2.452423 3.753383 4.216001 3.699005 8 C 2.452555 1.374360 2.469504 3.699160 4.216256 9 H 3.474136 2.181927 1.089894 2.136372 3.437095 10 H 3.940092 3.453661 2.137977 1.089535 2.180463 11 H 3.453671 3.940093 3.396488 2.180459 1.089535 12 H 2.181923 3.474144 3.916945 3.437090 2.136372 13 H 2.177798 2.816290 4.249572 4.942084 4.610981 14 H 2.816520 2.177985 3.447364 4.611119 4.942210 15 S 2.766306 2.765599 3.902327 4.720189 4.720959 16 O 3.246533 3.244472 3.949714 4.522544 4.524577 17 O 3.881386 3.880073 5.127404 6.055286 6.056415 18 H 2.146286 3.435818 4.616364 4.853475 4.051810 19 H 3.435949 2.146363 2.714991 4.051910 4.853782 6 7 8 9 10 6 C 0.000000 7 C 2.469434 0.000000 8 C 3.753653 2.826376 0.000000 9 H 3.916949 4.621124 2.684273 0.000000 10 H 3.396480 5.303868 4.601067 2.494643 0.000000 11 H 2.137977 4.600963 5.304159 4.307896 2.463659 12 H 1.089889 2.684329 4.621417 5.006651 4.307896 13 H 3.447214 1.085856 2.711450 4.960053 6.025506 14 H 4.249744 2.711914 1.085906 3.696840 5.561138 15 S 3.903901 2.368556 2.367510 4.400231 5.687624 16 O 3.953884 3.215372 3.212058 4.442886 5.355960 17 O 5.129815 3.105363 3.102522 5.511120 7.034008 18 H 2.715047 1.083993 3.887456 5.555778 5.914963 19 H 4.616703 3.887440 1.084016 2.485909 4.779171 11 12 13 14 15 11 H 0.000000 12 H 2.494662 0.000000 13 H 5.561001 3.696656 0.000000 14 H 6.025591 4.960175 2.184452 0.000000 15 S 5.688904 4.402921 2.479273 2.479410 0.000000 16 O 5.359193 4.449799 3.678222 3.676802 1.423995 17 O 7.035823 5.515267 2.740093 2.738528 1.425755 18 H 4.779178 2.486290 1.796622 3.741852 2.969905 19 H 5.915352 5.556208 3.741382 1.796657 2.968333 16 17 18 19 16 O 0.000000 17 O 2.567474 0.000000 18 H 3.606862 3.578727 0.000000 19 H 3.601507 3.574379 4.931115 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 -0.656679 0.731729 -0.643585 2 6 0 -0.655534 -0.728097 -0.646627 3 6 0 -1.800324 -1.413872 -0.061092 4 6 0 -2.852247 -0.726168 0.445196 5 6 0 -2.853758 0.721807 0.447470 6 6 0 -1.803065 1.413284 -0.056209 7 6 0 0.484019 1.416569 -0.987517 8 6 0 0.486119 -1.409798 -0.994158 9 1 0 -1.781297 -2.503599 -0.062630 10 1 0 -3.718407 -1.235577 0.866332 11 1 0 -3.721221 1.228077 0.869710 12 1 0 -1.786362 2.503043 -0.054476 13 1 0 1.176647 1.097724 -1.760620 14 1 0 1.177773 -1.086720 -1.766445 15 16 0 1.811098 0.000295 0.370088 16 8 0 1.420871 -0.006104 1.739556 17 8 0 3.126782 0.000320 -0.179232 18 1 0 0.599622 2.468492 -0.752708 19 1 0 0.603258 -2.462609 -0.764030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057786 0.7010587 0.6545325 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7102062006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001120 0.000054 -0.000394 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400205996834E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043709 -0.000032502 -0.000009485 2 6 -0.000048620 -0.000021388 0.000026032 3 6 0.000001399 -0.000003945 -0.000009437 4 6 -0.000007084 -0.000003797 -0.000003386 5 6 0.000005414 0.000006824 0.000001535 6 6 0.000001934 -0.000002256 -0.000011081 7 6 -0.000050730 0.000033771 0.000026909 8 6 0.000026968 0.000032049 -0.000016811 9 1 0.000005310 0.000002192 0.000010931 10 1 0.000002176 0.000000310 0.000002749 11 1 -0.000003448 -0.000001414 -0.000004093 12 1 0.000000807 -0.000000103 -0.000000110 13 1 -0.000019244 0.000006289 0.000003633 14 1 0.000009440 -0.000009985 -0.000004707 15 16 0.000006277 -0.000101687 -0.000029124 16 8 -0.000017295 0.000046154 0.000015924 17 8 0.000057434 0.000039010 0.000002896 18 1 -0.000006792 0.000002888 -0.000004187 19 1 -0.000007654 0.000007590 0.000001808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101687 RMS 0.000024129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057938 RMS 0.000015415 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05927 0.00487 0.00673 0.00735 0.00816 Eigenvalues --- 0.01025 0.01194 0.01533 0.01675 0.01942 Eigenvalues --- 0.02073 0.02182 0.02246 0.02315 0.02693 Eigenvalues --- 0.02810 0.03018 0.03034 0.03154 0.03809 Eigenvalues --- 0.03964 0.06934 0.07677 0.09156 0.10403 Eigenvalues --- 0.10407 0.10928 0.11069 0.11105 0.13656 Eigenvalues --- 0.14687 0.14779 0.16159 0.23353 0.24832 Eigenvalues --- 0.25957 0.26193 0.27136 0.27433 0.27616 Eigenvalues --- 0.27959 0.30745 0.37995 0.38699 0.41889 Eigenvalues --- 0.50336 0.53206 0.63127 0.65384 0.66792 Eigenvalues --- 0.71801 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 -0.46078 0.35474 -0.31098 -0.30924 0.28629 R18 D20 D35 D18 A28 1 -0.26306 -0.24455 -0.22615 -0.13395 0.11006 RFO step: Lambda0=4.454861188D-09 Lambda=-7.21856701D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136409 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 0.00004 0.00004 2.75872 R2 2.75390 0.00001 0.00000 0.00002 0.00002 2.75393 R3 2.59690 0.00006 0.00000 0.00006 0.00006 2.59696 R4 2.75387 0.00000 0.00000 0.00000 0.00000 2.75387 R5 2.59716 -0.00005 0.00000 -0.00009 -0.00009 2.59708 R6 2.56043 0.00000 0.00000 -0.00001 -0.00001 2.56042 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R8 2.73628 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05197 -0.00001 0.00000 0.00002 0.00002 2.05199 R14 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R15 2.05206 -0.00002 0.00000 -0.00001 -0.00001 2.05206 R16 4.47394 -0.00001 0.00000 0.00053 0.00053 4.47447 R17 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R18 4.68515 0.00000 0.00000 0.00084 0.00084 4.68599 R19 4.68541 0.00001 0.00000 -0.00015 -0.00015 4.68525 R20 2.69096 -0.00003 0.00000 -0.00014 -0.00014 2.69082 R21 2.69429 -0.00005 0.00000 -0.00010 -0.00010 2.69419 A1 2.05911 0.00000 0.00000 -0.00005 -0.00005 2.05906 A2 2.09113 -0.00001 0.00000 0.00006 0.00006 2.09120 A3 2.11856 0.00001 0.00000 -0.00005 -0.00005 2.11851 A4 2.05910 0.00000 0.00000 0.00004 0.00004 2.05914 A5 2.09115 0.00000 0.00000 -0.00012 -0.00012 2.09104 A6 2.11851 0.00000 0.00000 0.00006 0.00006 2.11857 A7 2.11903 0.00000 0.00000 0.00000 0.00000 2.11903 A8 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A15 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A19 2.16678 0.00000 0.00000 0.00017 0.00017 2.16695 A20 2.11521 0.00001 0.00000 -0.00002 -0.00002 2.11519 A21 1.95104 0.00000 0.00000 -0.00014 -0.00014 1.95090 A22 2.16682 0.00000 0.00000 0.00001 0.00001 2.16682 A23 1.59455 -0.00002 0.00000 -0.00030 -0.00030 1.59426 A24 2.11509 0.00000 0.00000 0.00018 0.00018 2.11527 A25 1.95100 0.00000 0.00000 -0.00013 -0.00013 1.95086 A26 1.97757 0.00000 0.00000 0.00047 0.00047 1.97804 A27 1.24647 -0.00004 0.00000 -0.00092 -0.00092 1.24555 A28 1.18661 0.00001 0.00000 -0.00007 -0.00007 1.18654 A29 1.98027 0.00003 0.00000 0.00242 0.00242 1.98269 A30 1.86967 0.00000 0.00000 -0.00045 -0.00045 1.86922 A31 0.91238 0.00000 0.00000 -0.00011 -0.00011 0.91227 A32 2.43159 0.00000 0.00000 -0.00049 -0.00049 2.43110 A33 1.47568 -0.00005 0.00000 -0.00196 -0.00197 1.47371 A34 2.42912 0.00002 0.00000 0.00244 0.00244 2.43156 A35 1.47437 0.00000 0.00000 -0.00083 -0.00083 1.47353 A36 2.24389 0.00001 0.00000 0.00029 0.00029 2.24418 D1 -0.00088 0.00001 0.00000 0.00127 0.00127 0.00038 D2 -2.96338 0.00001 0.00000 0.00133 0.00133 -2.96205 D3 2.96186 0.00000 0.00000 0.00101 0.00101 2.96287 D4 -0.00063 0.00001 0.00000 0.00108 0.00108 0.00044 D5 -0.02499 0.00000 0.00000 -0.00052 -0.00052 -0.02551 D6 3.13384 0.00000 0.00000 -0.00062 -0.00062 3.13322 D7 -2.98478 0.00000 0.00000 -0.00027 -0.00027 -2.98505 D8 0.17405 0.00000 0.00000 -0.00038 -0.00038 0.17368 D9 0.64294 0.00000 0.00000 -0.00028 -0.00028 0.64266 D10 -2.86147 0.00001 0.00000 -0.00026 -0.00026 -2.86173 D11 -2.68374 -0.00001 0.00000 -0.00054 -0.00054 -2.68428 D12 0.09504 0.00000 0.00000 -0.00053 -0.00053 0.09451 D13 0.02614 -0.00001 0.00000 -0.00115 -0.00115 0.02499 D14 -3.13238 -0.00001 0.00000 -0.00136 -0.00136 -3.13373 D15 2.98568 -0.00001 0.00000 -0.00124 -0.00124 2.98444 D16 -0.17283 -0.00001 0.00000 -0.00144 -0.00144 -0.17427 D17 -0.64302 0.00000 0.00000 0.00000 0.00000 -0.64302 D18 0.79379 0.00000 0.00000 -0.00059 -0.00059 0.79321 D19 2.86182 -0.00001 0.00000 -0.00015 -0.00015 2.86167 D20 2.68391 0.00000 0.00000 0.00008 0.00008 2.68398 D21 -2.16246 0.00000 0.00000 -0.00051 -0.00051 -2.16298 D22 -0.09444 0.00000 0.00000 -0.00008 -0.00008 -0.09452 D23 -0.02615 0.00000 0.00000 0.00024 0.00024 -0.02591 D24 3.12069 0.00000 0.00000 0.00005 0.00005 3.12074 D25 3.13309 0.00000 0.00000 0.00046 0.00046 3.13355 D26 -0.00325 0.00000 0.00000 0.00026 0.00026 -0.00299 D27 -0.00042 0.00000 0.00000 0.00057 0.00057 0.00015 D28 -3.13711 0.00000 0.00000 0.00052 0.00052 -3.13658 D29 3.13612 0.00000 0.00000 0.00075 0.00075 3.13687 D30 -0.00057 0.00000 0.00000 0.00071 0.00071 0.00014 D31 0.02631 0.00000 0.00000 -0.00041 -0.00041 0.02590 D32 -3.13327 0.00000 0.00000 -0.00030 -0.00030 -3.13357 D33 -3.12038 0.00000 0.00000 -0.00037 -0.00037 -3.12075 D34 0.00323 0.00000 0.00000 -0.00025 -0.00025 0.00297 D35 -1.51419 0.00001 0.00000 -0.00010 -0.00010 -1.51429 D36 1.96048 0.00000 0.00000 -0.00014 -0.00014 1.96034 D37 -1.34676 -0.00003 0.00000 -0.00019 -0.00019 -1.34695 D38 1.02245 -0.00003 0.00000 -0.00106 -0.00106 1.02139 D39 -2.68368 0.00003 0.00000 0.00190 0.00190 -2.68179 D40 2.75398 -0.00002 0.00000 -0.00039 -0.00039 2.75359 D41 -1.16000 -0.00002 0.00000 -0.00126 -0.00126 -1.16126 D42 1.41706 0.00003 0.00000 0.00169 0.00170 1.41875 D43 1.69485 0.00002 0.00000 0.00034 0.00034 1.69519 D44 2.10905 0.00000 0.00000 0.00032 0.00032 2.10937 D45 -0.06555 -0.00004 0.00000 -0.00341 -0.00340 -0.06895 D46 -2.65184 0.00004 0.00000 0.00079 0.00079 -2.65105 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007177 0.001800 NO RMS Displacement 0.001364 0.001200 NO Predicted change in Energy=-3.586925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.171447 -0.954509 -0.015349 2 6 0 -5.234445 -2.387366 0.256897 3 6 0 -4.128272 -3.219251 -0.199210 4 6 0 -3.056069 -2.683949 -0.831372 5 6 0 -2.993709 -1.262794 -1.101719 6 6 0 -4.006427 -0.444438 -0.726913 7 6 0 -6.276665 -0.167937 0.204582 8 6 0 -6.398947 -2.942074 0.731212 9 1 0 -4.192903 -4.287966 0.004583 10 1 0 -2.218422 -3.300029 -1.156760 11 1 0 -2.112378 -0.882043 -1.616859 12 1 0 -3.977166 0.625958 -0.930034 13 1 0 -6.970539 -0.307954 1.028014 14 1 0 -7.065189 -2.452012 1.434875 15 16 0 -7.681761 -1.748215 -0.861118 16 8 0 -7.313329 -2.020046 -2.209420 17 8 0 -8.987278 -1.586546 -0.311468 18 1 0 -6.350954 0.827022 -0.219202 19 1 0 -6.564229 -4.012946 0.699924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459852 0.000000 3 C 2.500216 1.457287 0.000000 4 C 2.851611 2.453083 1.354916 0.000000 5 C 2.453117 2.851561 2.435052 1.447984 0.000000 6 C 1.457315 2.500176 2.827173 2.435057 1.354911 7 C 1.374253 2.452514 3.753553 4.216131 3.699045 8 C 2.452453 1.374315 2.469510 3.699072 4.216072 9 H 3.474174 2.181915 1.089890 2.136372 3.437097 10 H 3.940132 3.453661 2.137979 1.089533 2.180464 11 H 3.453692 3.940084 3.396483 2.180461 1.089534 12 H 2.181933 3.474145 3.916960 3.437098 2.136363 13 H 2.177928 2.816487 4.249731 4.942242 4.611145 14 H 2.816367 2.177943 3.447372 4.611152 4.942216 15 S 2.765316 2.765471 3.902481 4.719482 4.719254 16 O 3.246071 3.246444 3.952674 4.523721 4.523224 17 O 3.879140 3.879189 5.127209 6.054242 6.054105 18 H 2.146310 3.435921 4.616605 4.853652 4.051822 19 H 3.435913 2.146418 2.715195 4.051949 4.853645 6 7 8 9 10 6 C 0.000000 7 C 2.469436 0.000000 8 C 3.753461 2.826328 0.000000 9 H 3.916959 4.621331 2.684407 0.000000 10 H 3.396488 5.304016 4.601017 2.494657 0.000000 11 H 2.137972 4.600965 5.303946 4.307897 2.463654 12 H 1.089891 2.684273 4.621214 5.006666 4.307894 13 H 3.447369 1.085866 2.711715 4.960158 6.025642 14 H 4.249671 2.711529 1.085901 3.696821 5.561192 15 S 3.902041 2.367972 2.367789 4.401352 5.687144 16 O 3.951705 3.214403 3.214583 4.447733 5.357660 17 O 5.126976 3.102609 3.102273 5.512131 7.033346 18 H 2.714993 1.084000 3.887375 5.556111 5.915182 19 H 4.616543 3.887435 1.084004 2.486427 4.779285 11 12 13 14 15 11 H 0.000000 12 H 2.494640 0.000000 13 H 5.561174 3.696813 0.000000 14 H 6.025630 4.960099 2.184372 0.000000 15 S 5.686776 4.400622 2.479719 2.479330 0.000000 16 O 5.356872 4.446139 3.678280 3.678186 1.423921 17 O 7.033109 5.511717 2.737927 2.737366 1.425702 18 H 4.779108 2.486077 1.796554 3.741413 2.968998 19 H 5.915152 5.555997 3.741618 1.796561 2.968963 16 17 18 19 16 O 0.000000 17 O 2.567538 0.000000 18 H 3.604571 3.575477 0.000000 19 H 3.605146 3.575122 4.931083 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 -0.655762 0.729608 -0.645717 2 6 0 -0.655918 -0.730244 -0.645147 3 6 0 -1.801620 -1.413601 -0.058567 4 6 0 -2.852638 -0.723727 0.446639 5 6 0 -2.852362 0.724257 0.446393 6 6 0 -1.801167 1.413572 -0.059194 7 6 0 0.485372 1.412669 -0.991853 8 6 0 0.485380 -1.413658 -0.990291 9 1 0 -1.784106 -2.503350 -0.058600 10 1 0 -3.719458 -1.231329 0.868595 11 1 0 -3.718933 1.232326 0.868301 12 1 0 -1.783267 2.503315 -0.059605 13 1 0 1.177623 1.091362 -1.764289 14 1 0 1.177769 -1.093010 -1.762926 15 16 0 1.810386 0.000109 0.370608 16 8 0 1.421116 0.001222 1.740286 17 8 0 3.125491 -0.000409 -0.179962 18 1 0 0.601838 2.465134 -0.759885 19 1 0 0.601787 -2.465948 -0.757483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051123 0.7012707 0.6547908 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7209170077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001458 0.000009 0.000208 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400177253886E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064434 -0.000027325 0.000004206 2 6 -0.000006729 0.000005118 0.000008733 3 6 -0.000002951 0.000000399 -0.000003726 4 6 0.000001308 0.000003917 0.000000383 5 6 0.000002502 -0.000005422 0.000001293 6 6 -0.000005314 -0.000000285 0.000005836 7 6 -0.000028057 0.000012994 -0.000020620 8 6 0.000014521 0.000006009 -0.000000097 9 1 -0.000001019 -0.000000367 -0.000001218 10 1 0.000000118 0.000000104 -0.000000101 11 1 0.000000371 0.000000042 0.000000144 12 1 -0.000000080 0.000000204 -0.000000215 13 1 -0.000010063 -0.000006772 0.000003982 14 1 -0.000002738 -0.000002132 -0.000002436 15 16 -0.000016211 0.000011695 0.000025650 16 8 0.000006530 -0.000007149 -0.000016308 17 8 -0.000016477 0.000001765 0.000003128 18 1 -0.000003221 0.000005660 -0.000001491 19 1 0.000003076 0.000001547 -0.000007144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064434 RMS 0.000012443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049297 RMS 0.000008619 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05933 0.00527 0.00591 0.00708 0.00872 Eigenvalues --- 0.01040 0.01157 0.01551 0.01737 0.01931 Eigenvalues --- 0.02076 0.02156 0.02246 0.02312 0.02699 Eigenvalues --- 0.02806 0.03025 0.03037 0.03152 0.03809 Eigenvalues --- 0.03971 0.06986 0.07719 0.09176 0.10404 Eigenvalues --- 0.10447 0.10928 0.11069 0.11105 0.13656 Eigenvalues --- 0.14687 0.14779 0.16156 0.23340 0.24835 Eigenvalues --- 0.25957 0.26193 0.27135 0.27432 0.27615 Eigenvalues --- 0.27959 0.30743 0.37996 0.38690 0.41889 Eigenvalues --- 0.50336 0.53211 0.63027 0.65377 0.66787 Eigenvalues --- 0.71801 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 -0.45915 0.35568 -0.31346 -0.30757 0.28720 R18 D20 D35 D18 A28 1 -0.26200 -0.24283 -0.22695 -0.13389 0.10993 RFO step: Lambda0=2.138303423D-12 Lambda=-7.97148649D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047725 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75393 -0.00001 0.00000 -0.00001 -0.00001 2.75392 R3 2.59696 0.00005 0.00000 0.00004 0.00004 2.59700 R4 2.75387 0.00000 0.00000 0.00003 0.00003 2.75390 R5 2.59708 0.00000 0.00000 -0.00002 -0.00002 2.59706 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05199 0.00002 0.00000 0.00004 0.00004 2.05203 R14 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 R15 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 R16 4.47447 0.00001 0.00000 0.00006 0.00006 4.47453 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R18 4.68599 -0.00001 0.00000 -0.00089 -0.00089 4.68510 R19 4.68525 -0.00001 0.00000 -0.00019 -0.00019 4.68506 R20 2.69082 0.00002 0.00000 0.00002 0.00002 2.69084 R21 2.69419 0.00002 0.00000 0.00003 0.00003 2.69422 A1 2.05906 0.00001 0.00000 0.00003 0.00003 2.05909 A2 2.09120 -0.00001 0.00000 -0.00003 -0.00003 2.09117 A3 2.11851 0.00001 0.00000 -0.00002 -0.00002 2.11849 A4 2.05914 0.00000 0.00000 -0.00004 -0.00004 2.05910 A5 2.09104 0.00001 0.00000 0.00011 0.00011 2.09114 A6 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A7 2.11903 0.00000 0.00000 0.00002 0.00002 2.11904 A8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16695 -0.00001 0.00000 -0.00003 -0.00003 2.16692 A20 2.11519 0.00001 0.00000 0.00002 0.00002 2.11521 A21 1.95090 0.00000 0.00000 0.00001 0.00001 1.95091 A22 2.16682 0.00001 0.00000 0.00005 0.00005 2.16687 A23 1.59426 0.00003 0.00000 0.00032 0.00032 1.59458 A24 2.11527 -0.00001 0.00000 -0.00008 -0.00008 2.11519 A25 1.95086 0.00000 0.00000 0.00005 0.00005 1.95092 A26 1.97804 -0.00001 0.00000 -0.00026 -0.00026 1.97778 A27 1.24555 0.00002 0.00000 0.00061 0.00061 1.24616 A28 1.18654 -0.00001 0.00000 0.00013 0.00013 1.18668 A29 1.98269 -0.00001 0.00000 -0.00018 -0.00018 1.98251 A30 1.86922 0.00001 0.00000 0.00014 0.00014 1.86936 A31 0.91227 0.00000 0.00000 0.00022 0.00022 0.91249 A32 2.43110 0.00000 0.00000 0.00016 0.00016 2.43127 A33 1.47371 0.00001 0.00000 -0.00014 -0.00014 1.47357 A34 2.43156 0.00000 0.00000 -0.00019 -0.00019 2.43137 A35 1.47353 0.00000 0.00000 0.00004 0.00004 1.47357 A36 2.24418 0.00000 0.00000 -0.00001 -0.00001 2.24418 D1 0.00038 0.00000 0.00000 -0.00031 -0.00031 0.00007 D2 -2.96205 0.00000 0.00000 -0.00033 -0.00033 -2.96238 D3 2.96287 -0.00001 0.00000 -0.00042 -0.00042 2.96246 D4 0.00044 -0.00001 0.00000 -0.00043 -0.00043 0.00001 D5 -0.02551 0.00000 0.00000 0.00018 0.00018 -0.02533 D6 3.13322 0.00000 0.00000 0.00017 0.00017 3.13338 D7 -2.98505 0.00001 0.00000 0.00029 0.00029 -2.98476 D8 0.17368 0.00001 0.00000 0.00027 0.00027 0.17395 D9 0.64266 0.00001 0.00000 0.00010 0.00010 0.64275 D10 -2.86173 0.00000 0.00000 0.00011 0.00011 -2.86163 D11 -2.68428 0.00000 0.00000 -0.00001 -0.00001 -2.68429 D12 0.09451 0.00000 0.00000 0.00000 0.00000 0.09452 D13 0.02499 0.00000 0.00000 0.00027 0.00027 0.02525 D14 -3.13373 0.00000 0.00000 0.00019 0.00019 -3.13354 D15 2.98444 0.00001 0.00000 0.00030 0.00030 2.98474 D16 -0.17427 0.00000 0.00000 0.00022 0.00022 -0.17405 D17 -0.64302 -0.00001 0.00000 -0.00006 -0.00006 -0.64307 D18 0.79321 0.00000 0.00000 0.00001 0.00001 0.79321 D19 2.86167 0.00000 0.00000 -0.00011 -0.00011 2.86155 D20 2.68398 -0.00001 0.00000 -0.00008 -0.00008 2.68391 D21 -2.16298 -0.00001 0.00000 -0.00001 -0.00001 -2.16299 D22 -0.09452 0.00000 0.00000 -0.00013 -0.00013 -0.09465 D23 -0.02591 0.00000 0.00000 -0.00007 -0.00007 -0.02598 D24 3.12074 0.00000 0.00000 -0.00008 -0.00008 3.12066 D25 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D26 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D27 0.00015 0.00000 0.00000 -0.00008 -0.00008 0.00007 D28 -3.13658 0.00000 0.00000 -0.00005 -0.00005 -3.13663 D29 3.13687 0.00000 0.00000 -0.00007 -0.00007 3.13680 D30 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D31 0.02590 0.00000 0.00000 0.00002 0.00002 0.02592 D32 -3.13357 0.00000 0.00000 0.00003 0.00003 -3.13353 D33 -3.12075 0.00000 0.00000 -0.00001 -0.00001 -3.12076 D34 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D35 -1.51429 -0.00001 0.00000 -0.00006 -0.00006 -1.51436 D36 1.96034 -0.00001 0.00000 -0.00007 -0.00007 1.96027 D37 -1.34695 0.00001 0.00000 0.00026 0.00026 -1.34669 D38 1.02139 0.00000 0.00000 0.00049 0.00049 1.02188 D39 -2.68179 0.00000 0.00000 0.00043 0.00043 -2.68135 D40 2.75359 0.00001 0.00000 0.00027 0.00027 2.75385 D41 -1.16126 0.00000 0.00000 0.00050 0.00050 -1.16076 D42 1.41875 0.00000 0.00000 0.00044 0.00044 1.41919 D43 1.69519 -0.00001 0.00000 -0.00042 -0.00042 1.69477 D44 2.10937 -0.00001 0.00000 -0.00038 -0.00038 2.10899 D45 -0.06895 0.00000 0.00000 -0.00026 -0.00026 -0.06921 D46 -2.65105 -0.00001 0.00000 -0.00024 -0.00024 -2.65129 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002379 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-3.985641D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.171283 -0.954437 -0.015433 2 6 0 -5.234397 -2.387287 0.256759 3 6 0 -4.128272 -3.219212 -0.199439 4 6 0 -3.055916 -2.683915 -0.831340 5 6 0 -2.993348 -1.262716 -1.101398 6 6 0 -4.006074 -0.444340 -0.726657 7 6 0 -6.276618 -0.167882 0.204109 8 6 0 -6.398853 -2.942035 0.731103 9 1 0 -4.193047 -4.287960 0.004142 10 1 0 -2.218290 -3.300028 -1.156718 11 1 0 -2.111878 -0.881957 -1.616293 12 1 0 -3.976684 0.626090 -0.929587 13 1 0 -6.970748 -0.307908 1.027351 14 1 0 -7.065058 -2.452091 1.434879 15 16 0 -7.682432 -1.748392 -0.860819 16 8 0 -7.314588 -2.020747 -2.209187 17 8 0 -8.987722 -1.586421 -0.310678 18 1 0 -6.350834 0.827056 -0.219746 19 1 0 -6.564089 -4.012912 0.699615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500188 1.457302 0.000000 4 C 2.851592 2.453105 1.354913 0.000000 5 C 2.453112 2.851587 2.435048 1.447982 0.000000 6 C 1.457310 2.500186 2.827156 2.435048 1.354911 7 C 1.374276 2.452500 3.753513 4.216100 3.699037 8 C 2.452507 1.374302 2.469469 3.699065 4.216116 9 H 3.474149 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453681 2.137977 1.089534 2.180462 11 H 3.453689 3.940110 3.396481 2.180462 1.089534 12 H 2.181928 3.474147 3.916943 3.437092 2.136365 13 H 2.177951 2.816477 4.249750 4.942272 4.611176 14 H 2.816515 2.177955 3.447344 4.611150 4.942280 15 S 2.766028 2.765871 3.902921 4.720246 4.720303 16 O 3.247049 3.246911 3.953229 4.524881 4.524922 17 O 3.879662 3.879538 5.127634 6.054908 6.054960 18 H 2.146347 3.435912 4.616545 4.853603 4.051811 19 H 3.435909 2.146360 2.715044 4.051831 4.853598 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753524 2.826409 0.000000 9 H 3.916944 4.621288 2.684319 0.000000 10 H 3.396481 5.303981 4.600993 2.494648 0.000000 11 H 2.137975 4.600960 5.303993 4.307892 2.463656 12 H 1.089891 2.684279 4.621289 5.006651 4.307893 13 H 3.447383 1.085887 2.711724 4.960181 6.025678 14 H 4.249786 2.711833 1.085898 3.696738 5.561163 15 S 3.903096 2.368205 2.367820 4.401519 5.687880 16 O 3.953381 3.214729 3.214443 4.447820 5.358779 17 O 5.127788 3.102795 3.102456 5.512380 7.034021 18 H 2.715016 1.084003 3.887476 5.556039 5.915122 19 H 4.616536 3.887469 1.084007 2.486197 4.779137 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561205 3.696807 0.000000 14 H 6.025692 4.960236 2.184603 0.000000 15 S 5.687928 4.401756 2.479248 2.479228 0.000000 16 O 5.358783 4.448002 3.677937 3.677980 1.423932 17 O 7.034069 5.512599 2.737352 2.737333 1.425718 18 H 4.779103 2.486132 1.796577 3.741752 2.969354 19 H 5.915107 5.556015 3.741635 1.796592 2.968787 16 17 18 19 16 O 0.000000 17 O 2.567558 0.000000 18 H 3.605091 3.575796 0.000000 19 H 3.604594 3.575269 4.931125 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 -0.656191 0.730045 -0.645161 2 6 0 -0.656072 -0.729794 -0.645307 3 6 0 -1.801646 -1.413610 -0.058975 4 6 0 -2.852883 -0.724164 0.446351 5 6 0 -2.852968 0.723818 0.446576 6 6 0 -1.801847 1.413546 -0.058604 7 6 0 0.484978 1.413464 -0.990566 8 6 0 0.485248 -1.412945 -0.990850 9 1 0 -1.783873 -2.503357 -0.059366 10 1 0 -3.719622 -1.232118 0.868049 11 1 0 -3.719725 1.231538 0.868520 12 1 0 -1.784191 2.503294 -0.058636 13 1 0 1.177507 1.092654 -1.762989 14 1 0 1.177549 -1.091949 -1.763414 15 16 0 1.810877 -0.000073 0.370426 16 8 0 1.422189 -0.000251 1.740281 17 8 0 3.125763 0.000058 -0.180704 18 1 0 0.601260 2.465815 -0.757972 19 1 0 0.601725 -2.465310 -0.758403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053293 0.7010738 0.6545917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090871929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000299 -0.000055 -0.000037 Ang= -0.04 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) = 0.400174418047E-02 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010285 0.000000346 -0.000007646 2 6 -0.000011643 -0.000006242 0.000002868 3 6 0.000002120 -0.000000320 -0.000000126 4 6 -0.000000552 -0.000002068 0.000002229 5 6 -0.000001099 0.000002717 -0.000000043 6 6 0.000002864 -0.000000643 -0.000002544 7 6 -0.000001185 0.000000810 0.000008408 8 6 0.000011277 0.000000781 0.000005294 9 1 -0.000001198 -0.000000474 -0.000002029 10 1 -0.000000307 -0.000000236 -0.000000872 11 1 0.000000755 0.000000240 0.000001110 12 1 0.000000097 0.000000141 0.000000198 13 1 0.000002671 0.000002399 0.000002134 14 1 0.000001241 -0.000000275 -0.000001118 15 16 0.000005174 0.000007230 -0.000008618 16 8 0.000002204 -0.000001924 0.000001544 17 8 -0.000000075 -0.000000888 0.000001181 18 1 -0.000002029 -0.000001814 -0.000002234 19 1 -0.000000029 0.000000219 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011643 RMS 0.000003796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014003 RMS 0.000002947 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05929 0.00497 0.00656 0.00700 0.00836 Eigenvalues --- 0.01025 0.01131 0.01540 0.01711 0.01929 Eigenvalues --- 0.02110 0.02184 0.02246 0.02314 0.02739 Eigenvalues --- 0.02827 0.03019 0.03035 0.03166 0.03810 Eigenvalues --- 0.04006 0.07146 0.07912 0.09236 0.10405 Eigenvalues --- 0.10679 0.10928 0.11069 0.11105 0.13660 Eigenvalues --- 0.14687 0.14781 0.16159 0.23334 0.24859 Eigenvalues --- 0.25957 0.26193 0.27135 0.27433 0.27623 Eigenvalues --- 0.27959 0.30745 0.38010 0.38682 0.41890 Eigenvalues --- 0.50336 0.53219 0.62920 0.65370 0.66803 Eigenvalues --- 0.71803 Eigenvectors required to have negative eigenvalues: R16 D9 A27 D17 D11 1 -0.46007 0.35515 -0.31042 -0.30766 0.28589 R18 D20 D35 D18 A28 1 -0.26780 -0.24251 -0.22610 -0.13422 0.11163 RFO step: Lambda0=3.836288925D-11 Lambda=-1.35539572D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013984 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75392 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59700 0.00000 0.00000 0.00002 0.00002 2.59702 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59706 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 4.47453 0.00000 0.00000 0.00030 0.00030 4.47484 R17 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68510 0.00000 0.00000 0.00008 0.00008 4.68518 R19 4.68506 0.00000 0.00000 0.00022 0.00022 4.68528 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 R21 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A2 2.09117 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16692 0.00000 0.00000 0.00000 0.00000 2.16692 A20 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11520 A21 1.95091 0.00000 0.00000 -0.00001 -0.00001 1.95090 A22 2.16687 0.00000 0.00000 0.00003 0.00003 2.16690 A23 1.59458 -0.00001 0.00000 -0.00019 -0.00019 1.59439 A24 2.11519 0.00000 0.00000 0.00001 0.00001 2.11520 A25 1.95092 0.00000 0.00000 0.00001 0.00001 1.95093 A26 1.97778 0.00000 0.00000 0.00009 0.00009 1.97788 A27 1.24616 -0.00001 0.00000 -0.00027 -0.00027 1.24588 A28 1.18668 0.00000 0.00000 -0.00003 -0.00003 1.18665 A29 1.98251 0.00000 0.00000 -0.00010 -0.00010 1.98240 A30 1.86936 0.00000 0.00000 0.00002 0.00002 1.86938 A31 0.91249 0.00000 0.00000 -0.00003 -0.00003 0.91246 A32 2.43127 0.00000 0.00000 0.00003 0.00003 2.43129 A33 1.47357 0.00000 0.00000 0.00005 0.00005 1.47362 A34 2.43137 0.00000 0.00000 -0.00013 -0.00013 2.43124 A35 1.47357 0.00000 0.00000 0.00006 0.00006 1.47363 A36 2.24418 0.00000 0.00000 0.00002 0.00002 2.24419 D1 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D2 -2.96238 0.00000 0.00000 -0.00009 -0.00009 -2.96246 D3 2.96246 0.00000 0.00000 -0.00005 -0.00005 2.96240 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 -0.02533 0.00000 0.00000 0.00001 0.00001 -0.02532 D6 3.13338 0.00000 0.00000 0.00006 0.00006 3.13344 D7 -2.98476 0.00000 0.00000 -0.00004 -0.00004 -2.98481 D8 0.17395 0.00000 0.00000 0.00000 0.00000 0.17396 D9 0.64275 0.00000 0.00000 0.00015 0.00015 0.64290 D10 -2.86163 0.00000 0.00000 0.00009 0.00009 -2.86153 D11 -2.68429 0.00000 0.00000 0.00021 0.00021 -2.68408 D12 0.09452 0.00000 0.00000 0.00015 0.00015 0.09467 D13 0.02525 0.00000 0.00000 0.00012 0.00012 0.02537 D14 -3.13354 0.00000 0.00000 0.00017 0.00017 -3.13337 D15 2.98474 0.00000 0.00000 0.00010 0.00010 2.98484 D16 -0.17405 0.00000 0.00000 0.00015 0.00015 -0.17391 D17 -0.64307 0.00000 0.00000 0.00016 0.00016 -0.64291 D18 0.79321 0.00000 0.00000 0.00000 0.00000 0.79322 D19 2.86155 0.00000 0.00000 -0.00001 -0.00001 2.86154 D20 2.68391 0.00000 0.00000 0.00019 0.00019 2.68409 D21 -2.16299 0.00000 0.00000 0.00003 0.00003 -2.16296 D22 -0.09465 0.00000 0.00000 0.00001 0.00001 -0.09464 D23 -0.02598 0.00000 0.00000 -0.00003 -0.00003 -0.02600 D24 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D25 3.13356 0.00000 0.00000 -0.00008 -0.00008 3.13348 D26 -0.00299 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D27 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D28 -3.13663 0.00000 0.00000 -0.00008 -0.00008 -3.13671 D29 3.13680 0.00000 0.00000 -0.00012 -0.00012 3.13668 D30 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D31 0.02592 0.00000 0.00000 0.00009 0.00009 0.02600 D32 -3.13353 0.00000 0.00000 0.00004 0.00004 -3.13350 D33 -3.12076 0.00000 0.00000 0.00009 0.00009 -3.12067 D34 0.00298 0.00000 0.00000 0.00004 0.00004 0.00301 D35 -1.51436 0.00000 0.00000 -0.00014 -0.00014 -1.51450 D36 1.96027 0.00000 0.00000 -0.00009 -0.00009 1.96018 D37 -1.34669 -0.00001 0.00000 -0.00011 -0.00011 -1.34680 D38 1.02188 0.00000 0.00000 -0.00007 -0.00007 1.02181 D39 -2.68135 0.00000 0.00000 -0.00014 -0.00014 -2.68149 D40 2.75385 0.00000 0.00000 -0.00005 -0.00005 2.75380 D41 -1.16076 0.00000 0.00000 -0.00001 -0.00001 -1.16077 D42 1.41919 0.00000 0.00000 -0.00008 -0.00008 1.41911 D43 1.69477 0.00000 0.00000 0.00011 0.00011 1.69488 D44 2.10899 0.00000 0.00000 0.00007 0.00007 2.10906 D45 -0.06921 0.00000 0.00000 0.00030 0.00030 -0.06891 D46 -2.65129 0.00000 0.00000 0.00012 0.00012 -2.65117 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-6.757798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,18) 1.084 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R17 R(8,19) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.815 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8137 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1556 -DE/DX = 0.0 ! ! A20 A(1,7,18) 121.1927 -DE/DX = 0.0 ! ! A21 A(13,7,18) 111.7789 -DE/DX = 0.0 ! ! A22 A(2,8,14) 124.1525 -DE/DX = 0.0 ! ! A23 A(2,8,15) 91.3626 -DE/DX = 0.0 ! ! A24 A(2,8,19) 121.1914 -DE/DX = 0.0 ! ! A25 A(14,8,19) 111.7792 -DE/DX = 0.0 ! ! A26 A(15,8,19) 113.3186 -DE/DX = 0.0 ! ! A27 A(7,13,15) 71.3996 -DE/DX = 0.0 ! ! A28 A(8,15,13) 67.9916 -DE/DX = 0.0 ! ! A29 A(8,15,16) 113.5893 -DE/DX = 0.0 ! ! A30 A(8,15,17) 107.1064 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2817 -DE/DX = 0.0 ! ! A32 A(13,15,16) 139.3014 -DE/DX = 0.0 ! ! A33 A(13,15,17) 84.4294 -DE/DX = 0.0 ! ! A34 A(14,15,16) 139.3071 -DE/DX = 0.0 ! ! A35 A(14,15,17) 84.4293 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0041 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7316 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7362 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4512 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5297 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0142 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9667 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8271 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -163.9591 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -153.7985 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) 5.4153 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 1.4468 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.5388 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 171.0132 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -9.9725 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -36.8454 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 45.4479 -DE/DX = 0.0 ! ! D19 D(1,2,8,19) 163.955 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) 153.7766 -DE/DX = 0.0 ! ! D21 D(3,2,8,15) -123.9302 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) -5.4231 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4883 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8009 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5397 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1711 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.0038 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7158 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7254 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0058 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4849 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5382 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8064 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1705 -DE/DX = 0.0 ! ! D35 D(1,7,13,15) -86.7662 -DE/DX = 0.0 ! ! D36 D(18,7,13,15) 112.3152 -DE/DX = 0.0 ! ! D37 D(2,8,15,13) -77.1598 -DE/DX = 0.0 ! ! D38 D(2,8,15,16) 58.5493 -DE/DX = 0.0 ! ! D39 D(2,8,15,17) -153.6303 -DE/DX = 0.0 ! ! D40 D(19,8,15,13) 157.7842 -DE/DX = 0.0 ! ! D41 D(19,8,15,16) -66.5067 -DE/DX = 0.0 ! ! D42 D(19,8,15,17) 81.3137 -DE/DX = 0.0 ! ! D43 D(7,13,15,8) 97.1031 -DE/DX = 0.0 ! ! D44 D(7,13,15,14) 120.8363 -DE/DX = 0.0 ! ! D45 D(7,13,15,16) -3.9655 -DE/DX = 0.0 ! ! D46 D(7,13,15,17) -151.9075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.171283 -0.954437 -0.015433 2 6 0 -5.234397 -2.387287 0.256759 3 6 0 -4.128272 -3.219212 -0.199439 4 6 0 -3.055916 -2.683915 -0.831340 5 6 0 -2.993348 -1.262716 -1.101398 6 6 0 -4.006074 -0.444340 -0.726657 7 6 0 -6.276618 -0.167882 0.204109 8 6 0 -6.398853 -2.942035 0.731103 9 1 0 -4.193047 -4.287960 0.004142 10 1 0 -2.218290 -3.300028 -1.156718 11 1 0 -2.111878 -0.881957 -1.616293 12 1 0 -3.976684 0.626090 -0.929587 13 1 0 -6.970748 -0.307908 1.027351 14 1 0 -7.065058 -2.452091 1.434879 15 16 0 -7.682432 -1.748392 -0.860819 16 8 0 -7.314588 -2.020747 -2.209187 17 8 0 -8.987722 -1.586421 -0.310678 18 1 0 -6.350834 0.827056 -0.219746 19 1 0 -6.564089 -4.012912 0.699615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500188 1.457302 0.000000 4 C 2.851592 2.453105 1.354913 0.000000 5 C 2.453112 2.851587 2.435048 1.447982 0.000000 6 C 1.457310 2.500186 2.827156 2.435048 1.354911 7 C 1.374276 2.452500 3.753513 4.216100 3.699037 8 C 2.452507 1.374302 2.469469 3.699065 4.216116 9 H 3.474149 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453681 2.137977 1.089534 2.180462 11 H 3.453689 3.940110 3.396481 2.180462 1.089534 12 H 2.181928 3.474147 3.916943 3.437092 2.136365 13 H 2.177951 2.816477 4.249750 4.942272 4.611176 14 H 2.816515 2.177955 3.447344 4.611150 4.942280 15 S 2.766028 2.765871 3.902921 4.720246 4.720303 16 O 3.247049 3.246911 3.953229 4.524881 4.524922 17 O 3.879662 3.879538 5.127634 6.054908 6.054960 18 H 2.146347 3.435912 4.616545 4.853603 4.051811 19 H 3.435909 2.146360 2.715044 4.051831 4.853598 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753524 2.826409 0.000000 9 H 3.916944 4.621288 2.684319 0.000000 10 H 3.396481 5.303981 4.600993 2.494648 0.000000 11 H 2.137975 4.600960 5.303993 4.307892 2.463656 12 H 1.089891 2.684279 4.621289 5.006651 4.307893 13 H 3.447383 1.085887 2.711724 4.960181 6.025678 14 H 4.249786 2.711833 1.085898 3.696738 5.561163 15 S 3.903096 2.368205 2.367820 4.401519 5.687880 16 O 3.953381 3.214729 3.214443 4.447820 5.358779 17 O 5.127788 3.102795 3.102456 5.512380 7.034021 18 H 2.715016 1.084003 3.887476 5.556039 5.915122 19 H 4.616536 3.887469 1.084007 2.486197 4.779137 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561205 3.696807 0.000000 14 H 6.025692 4.960236 2.184603 0.000000 15 S 5.687928 4.401756 2.479248 2.479228 0.000000 16 O 5.358783 4.448002 3.677937 3.677980 1.423932 17 O 7.034069 5.512599 2.737352 2.737333 1.425718 18 H 4.779103 2.486132 1.796577 3.741752 2.969354 19 H 5.915107 5.556015 3.741635 1.796592 2.968787 16 17 18 19 16 O 0.000000 17 O 2.567558 0.000000 18 H 3.605091 3.575796 0.000000 19 H 3.604594 3.575269 4.931125 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 -0.656191 0.730045 -0.645161 2 6 0 -0.656072 -0.729794 -0.645307 3 6 0 -1.801646 -1.413610 -0.058975 4 6 0 -2.852883 -0.724164 0.446351 5 6 0 -2.852968 0.723818 0.446576 6 6 0 -1.801847 1.413546 -0.058604 7 6 0 0.484978 1.413464 -0.990566 8 6 0 0.485248 -1.412945 -0.990850 9 1 0 -1.783873 -2.503357 -0.059366 10 1 0 -3.719622 -1.232118 0.868049 11 1 0 -3.719725 1.231538 0.868520 12 1 0 -1.784191 2.503294 -0.058636 13 1 0 1.177507 1.092654 -1.762989 14 1 0 1.177549 -1.091949 -1.763414 15 16 0 1.810877 -0.000073 0.370426 16 8 0 1.422189 -0.000251 1.740281 17 8 0 3.125763 0.000058 -0.180704 18 1 0 0.601260 2.465815 -0.757972 19 1 0 0.601725 -2.465310 -0.758403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053293 0.7010738 0.6545917 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00028 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25027 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00581 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 9 3 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04776 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01415 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06356 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 26 1PX 0.00850 -0.08852 -0.00023 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00183 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30271 30 1PX 0.00851 -0.08853 -0.00023 0.05478 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00669 -0.00869 0.03426 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09383 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15145 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 49 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 50 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 51 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 53 1PX -0.22782 0.04859 0.17944 -0.00867 0.00000 54 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 55 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 56 18 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 57 19 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02972 2 1PX -0.15856 0.21371 0.04186 0.13362 -0.03343 3 1PY -0.08668 0.07077 -0.31043 -0.12596 -0.04768 4 1PZ 0.05864 -0.08260 -0.03368 -0.06282 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02935 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03370 7 1PY -0.08665 -0.07069 0.31043 -0.12611 0.04744 8 1PZ -0.05865 -0.08260 -0.03361 0.06266 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03975 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01062 11 1PY -0.01296 -0.01756 0.19787 -0.01171 0.01228 12 1PZ -0.07692 0.07986 -0.01351 -0.13106 0.01544 13 4 C 1S -0.28034 0.29491 0.10219 -0.24440 -0.03407 14 1PX -0.06409 -0.15314 -0.10914 0.06750 0.05684 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03110 16 1PZ 0.03187 0.07640 0.05059 -0.03380 -0.02286 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03362 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11620 -0.20263 0.15081 0.03139 20 1PZ -0.03181 0.07637 0.05053 0.03391 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03950 22 1PX -0.16704 -0.14966 0.01808 -0.26164 -0.01111 23 1PY -0.01301 0.01752 -0.19786 -0.01174 -0.01231 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01568 25 7 C 1S -0.35978 0.28081 -0.16837 0.24350 -0.08808 26 1PX 0.03079 0.10640 -0.06142 0.20050 0.07013 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05492 28 1PZ -0.00223 -0.04933 0.01179 -0.08766 0.04769 29 8 C 1S 0.35980 0.28076 -0.16837 -0.24330 -0.08858 30 1PX -0.03076 0.10642 -0.06146 -0.20062 0.06978 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05508 32 1PZ 0.00222 -0.04933 0.01184 0.08757 0.04792 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18817 0.05354 -0.19396 -0.04017 35 11 H 1S 0.13798 0.18814 0.05355 0.19405 -0.03980 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00916 37 13 H 1S -0.14827 0.19274 -0.08303 0.20667 -0.02065 38 14 H 1S 0.14830 0.19271 -0.08305 -0.20660 -0.02109 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00049 0.50447 40 1PX -0.00003 -0.08010 -0.00407 0.00008 -0.06771 41 1PY -0.06997 -0.00001 0.00002 0.09163 0.00009 42 1PZ -0.00004 -0.07203 0.00410 0.00009 -0.05750 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1.13338 30 1PX 1.05871 31 1PY 1.13174 32 1PZ 1.08881 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 S 1S 1.80177 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80750 43 1D 0 0.10738 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 O 1S 1.87481 49 1PX 1.66815 50 1PY 1.63617 51 1PZ 1.46478 52 17 O 1S 1.87419 53 1PX 1.51521 54 1PY 1.64441 55 1PZ 1.63907 56 18 H 1S 0.83411 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172176 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412647 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659577 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643908 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672883 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051233 2 C 0.051188 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172176 7 C -0.412647 8 C -0.412643 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340423 16 O -0.643908 17 O -0.672883 18 H 0.165885 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051188 3 C -0.016682 4 C 0.024711 5 C 0.024716 6 C -0.016689 7 C -0.071060 8 C -0.071049 15 S 1.340423 16 O -0.643908 17 O -0.672883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= 0.0000 Z= -1.9526 Tot= 3.7682 N-N= 3.377090871929D+02 E-N=-6.035170942926D+02 KE=-3.434119078652D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091790 -0.871256 4 O -1.031672 -1.024891 5 O -0.997329 -1.002862 6 O -0.910144 -0.910248 7 O -0.858973 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607865 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601198 -0.606864 14 O -0.554953 -0.472069 15 O -0.552545 -0.403022 16 O -0.541596 -0.426803 17 O -0.537174 -0.519979 18 O -0.532719 -0.426751 19 O -0.521924 -0.533826 20 O -0.512256 -0.481298 21 O -0.481914 -0.442142 22 O -0.466792 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381821 27 O -0.398901 -0.404878 28 O -0.329463 -0.303193 29 O -0.329418 -0.341077 30 V -0.054841 -0.293509 31 V -0.015587 -0.176834 32 V 0.016249 -0.263520 33 V 0.027783 -0.230583 34 V 0.046744 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037336 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159655 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230407 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220596 -0.224942 53 V 0.289531 -0.077375 54 V 0.292938 -0.123732 55 V 0.301224 -0.085606 56 V 0.302109 -0.106762 57 V 0.337419 -0.036232 Total kinetic energy from orbitals=-3.434119078652D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|YTS15|16-Nov-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,-5.17128297,-0.9544369 372,-0.0154327535|C,-5.2343967951,-2.3872868928,0.2567585498|C,-4.1282 719219,-3.2192124167,-0.1994388243|C,-3.0559156883,-2.6839151923,-0.83 13397007|C,-2.9933482967,-1.2627164368,-1.1013984197|C,-4.0060736645,- 0.4443395283,-0.7266566287|C,-6.2766184513,-0.1678823207,0.2041088909| C,-6.3988534503,-2.9420349791,0.7311026618|H,-4.1930468006,-4.28796045 74,0.0041417331|H,-2.2182896506,-3.3000281507,-1.1567177081|H,-2.11187 82135,-0.8819568766,-1.6162934655|H,-3.9766842444,0.6260897177,-0.9295 869856|H,-6.9707481967,-0.3079084919,1.0273511364|H,-7.0650577543,-2.4 520910195,1.4348788132|S,-7.6824318352,-1.7483920734,-0.8608186637|O,- 7.3145881078,-2.0207468325,-2.2091867417|O,-8.9877217311,-1.5864207408 ,-0.3106776767|H,-6.350834473,0.8270563026,-0.2197456877|H,-6.56408915 49,-4.0129115934,0.6996154706||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0040017|RMSD=5.991e-009|RMSF=3.796e-006|Dipole=1.2781157,0.0854897,0. 7463321|PG=C01 [X(C8H8O2S1)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:04:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.17128297,-0.9544369372,-0.0154327535 C,0,-5.2343967951,-2.3872868928,0.2567585498 C,0,-4.1282719219,-3.2192124167,-0.1994388243 C,0,-3.0559156883,-2.6839151923,-0.8313397007 C,0,-2.9933482967,-1.2627164368,-1.1013984197 C,0,-4.0060736645,-0.4443395283,-0.7266566287 C,0,-6.2766184513,-0.1678823207,0.2041088909 C,0,-6.3988534503,-2.9420349791,0.7311026618 H,0,-4.1930468006,-4.2879604574,0.0041417331 H,0,-2.2182896506,-3.3000281507,-1.1567177081 H,0,-2.1118782135,-0.8819568766,-1.6162934655 H,0,-3.9766842444,0.6260897177,-0.9295869856 H,0,-6.9707481967,-0.3079084919,1.0273511364 H,0,-7.0650577543,-2.4520910195,1.4348788132 S,0,-7.6824318352,-1.7483920734,-0.8608186637 O,0,-7.3145881078,-2.0207468325,-2.2091867417 O,0,-8.9877217311,-1.5864207408,-0.3106776767 H,0,-6.350834473,0.8270563026,-0.2197456877 H,0,-6.5640891549,-4.0129115934,0.6996154706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.815 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3806 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9778 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8137 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3818 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1556 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 121.1927 calculate D2E/DX2 analytically ! ! A21 A(13,7,18) 111.7789 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 124.1525 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 91.3626 calculate D2E/DX2 analytically ! ! A24 A(2,8,19) 121.1914 calculate D2E/DX2 analytically ! ! A25 A(14,8,19) 111.7792 calculate D2E/DX2 analytically ! ! A26 A(15,8,19) 113.3186 calculate D2E/DX2 analytically ! ! A27 A(7,13,15) 71.3996 calculate D2E/DX2 analytically ! ! A28 A(8,15,13) 67.9916 calculate D2E/DX2 analytically ! ! A29 A(8,15,16) 113.5893 calculate D2E/DX2 analytically ! ! A30 A(8,15,17) 107.1064 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 52.2817 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 139.3014 calculate D2E/DX2 analytically ! ! A33 A(13,15,17) 84.4294 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 139.3071 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 84.4293 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5818 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0041 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7316 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7362 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4512 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5297 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0142 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9667 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8271 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -163.9591 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -153.7985 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) 5.4153 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 1.4468 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.5388 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 171.0132 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -9.9725 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -36.8454 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 45.4479 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,19) 163.955 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,14) 153.7766 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,15) -123.9302 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) -5.4231 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.4883 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 178.8009 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.5397 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.1711 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.0038 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.7158 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.7254 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0058 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4849 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.5382 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -178.8064 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1705 calculate D2E/DX2 analytically ! ! D35 D(1,7,13,15) -86.7662 calculate D2E/DX2 analytically ! ! D36 D(18,7,13,15) 112.3152 calculate D2E/DX2 analytically ! ! D37 D(2,8,15,13) -77.1598 calculate D2E/DX2 analytically ! ! D38 D(2,8,15,16) 58.5493 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,17) -153.6303 calculate D2E/DX2 analytically ! ! D40 D(19,8,15,13) 157.7842 calculate D2E/DX2 analytically ! ! D41 D(19,8,15,16) -66.5067 calculate D2E/DX2 analytically ! ! D42 D(19,8,15,17) 81.3137 calculate D2E/DX2 analytically ! ! D43 D(7,13,15,8) 97.1031 calculate D2E/DX2 analytically ! ! D44 D(7,13,15,14) 120.8363 calculate D2E/DX2 analytically ! ! D45 D(7,13,15,16) -3.9655 calculate D2E/DX2 analytically ! ! D46 D(7,13,15,17) -151.9075 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 -5.171283 -0.954437 -0.015433 2 6 0 -5.234397 -2.387287 0.256759 3 6 0 -4.128272 -3.219212 -0.199439 4 6 0 -3.055916 -2.683915 -0.831340 5 6 0 -2.993348 -1.262716 -1.101398 6 6 0 -4.006074 -0.444340 -0.726657 7 6 0 -6.276618 -0.167882 0.204109 8 6 0 -6.398853 -2.942035 0.731103 9 1 0 -4.193047 -4.287960 0.004142 10 1 0 -2.218290 -3.300028 -1.156718 11 1 0 -2.111878 -0.881957 -1.616293 12 1 0 -3.976684 0.626090 -0.929587 13 1 0 -6.970748 -0.307908 1.027351 14 1 0 -7.065058 -2.452091 1.434879 15 16 0 -7.682432 -1.748392 -0.860819 16 8 0 -7.314588 -2.020747 -2.209187 17 8 0 -8.987722 -1.586421 -0.310678 18 1 0 -6.350834 0.827056 -0.219746 19 1 0 -6.564089 -4.012912 0.699615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500188 1.457302 0.000000 4 C 2.851592 2.453105 1.354913 0.000000 5 C 2.453112 2.851587 2.435048 1.447982 0.000000 6 C 1.457310 2.500186 2.827156 2.435048 1.354911 7 C 1.374276 2.452500 3.753513 4.216100 3.699037 8 C 2.452507 1.374302 2.469469 3.699065 4.216116 9 H 3.474149 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453681 2.137977 1.089534 2.180462 11 H 3.453689 3.940110 3.396481 2.180462 1.089534 12 H 2.181928 3.474147 3.916943 3.437092 2.136365 13 H 2.177951 2.816477 4.249750 4.942272 4.611176 14 H 2.816515 2.177955 3.447344 4.611150 4.942280 15 S 2.766028 2.765871 3.902921 4.720246 4.720303 16 O 3.247049 3.246911 3.953229 4.524881 4.524922 17 O 3.879662 3.879538 5.127634 6.054908 6.054960 18 H 2.146347 3.435912 4.616545 4.853603 4.051811 19 H 3.435909 2.146360 2.715044 4.051831 4.853598 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753524 2.826409 0.000000 9 H 3.916944 4.621288 2.684319 0.000000 10 H 3.396481 5.303981 4.600993 2.494648 0.000000 11 H 2.137975 4.600960 5.303993 4.307892 2.463656 12 H 1.089891 2.684279 4.621289 5.006651 4.307893 13 H 3.447383 1.085887 2.711724 4.960181 6.025678 14 H 4.249786 2.711833 1.085898 3.696738 5.561163 15 S 3.903096 2.368205 2.367820 4.401519 5.687880 16 O 3.953381 3.214729 3.214443 4.447820 5.358779 17 O 5.127788 3.102795 3.102456 5.512380 7.034021 18 H 2.715016 1.084003 3.887476 5.556039 5.915122 19 H 4.616536 3.887469 1.084007 2.486197 4.779137 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561205 3.696807 0.000000 14 H 6.025692 4.960236 2.184603 0.000000 15 S 5.687928 4.401756 2.479248 2.479228 0.000000 16 O 5.358783 4.448002 3.677937 3.677980 1.423932 17 O 7.034069 5.512599 2.737352 2.737333 1.425718 18 H 4.779103 2.486132 1.796577 3.741752 2.969354 19 H 5.915107 5.556015 3.741635 1.796592 2.968787 16 17 18 19 16 O 0.000000 17 O 2.567558 0.000000 18 H 3.605091 3.575796 0.000000 19 H 3.604594 3.575269 4.931125 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 -0.656191 0.730045 -0.645161 2 6 0 -0.656072 -0.729794 -0.645307 3 6 0 -1.801646 -1.413610 -0.058975 4 6 0 -2.852883 -0.724164 0.446351 5 6 0 -2.852968 0.723818 0.446576 6 6 0 -1.801847 1.413546 -0.058604 7 6 0 0.484978 1.413464 -0.990566 8 6 0 0.485248 -1.412945 -0.990850 9 1 0 -1.783873 -2.503357 -0.059366 10 1 0 -3.719622 -1.232118 0.868049 11 1 0 -3.719725 1.231538 0.868520 12 1 0 -1.784191 2.503294 -0.058636 13 1 0 1.177507 1.092654 -1.762989 14 1 0 1.177549 -1.091949 -1.763414 15 16 0 1.810877 -0.000073 0.370426 16 8 0 1.422189 -0.000251 1.740281 17 8 0 3.125763 0.000058 -0.180704 18 1 0 0.601260 2.465815 -0.757972 19 1 0 0.601725 -2.465310 -0.758403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053293 0.7010738 0.6545917 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.240020734519 1.379585150187 -1.219177043864 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 -1.239796362566 -1.379111090926 -1.219453101356 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404616726470 -2.671336062074 -0.111446279758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391167007337 -1.368471790226 0.843481389437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391327845209 1.367817871794 0.843906030747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404998247759 2.671214294809 -0.110745340177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916476458274 2.671059367044 -1.871898991746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916986023312 -2.670079185613 -1.872435941146 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371031175587 -4.730658281417 -0.112185362688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029067172881 -2.328365663586 1.640374497968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029261439745 2.327269783820 1.641264448690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371633052306 4.730540258807 -0.110806615665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225165099950 2.064817638512 -3.331566938004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225245084098 -2.063484329471 -3.332370256409 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 3.422061114586 -0.000138793007 0.700003267367 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 2.687548170137 -0.000474940342 3.288655344577 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.906836849379 0.000109509537 -0.341481900428 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.136215795020 4.659714354173 -1.432360322286 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 1.137095525594 -4.658760956257 -1.433173615485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090871929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_TS_optTS.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) = 0.400174417655E-02 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.30D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.62D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.52D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.14D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.73D-09 Max=4.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00028 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25027 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00581 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 9 3 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04776 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01415 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06356 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 26 1PX 0.00850 -0.08852 -0.00023 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00183 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30271 30 1PX 0.00851 -0.08853 -0.00023 0.05478 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00669 -0.00869 0.03426 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09383 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15145 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 49 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 50 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 51 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 53 1PX -0.22782 0.04859 0.17944 -0.00867 0.00000 54 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 55 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 56 18 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 57 19 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02972 2 1PX -0.15856 0.21371 0.04186 0.13362 -0.03343 3 1PY -0.08668 0.07077 -0.31043 -0.12596 -0.04768 4 1PZ 0.05864 -0.08260 -0.03368 -0.06282 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02935 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03370 7 1PY -0.08665 -0.07069 0.31043 -0.12611 0.04744 8 1PZ -0.05865 -0.08260 -0.03361 0.06266 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03975 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01062 11 1PY -0.01296 -0.01756 0.19787 -0.01171 0.01228 12 1PZ -0.07692 0.07986 -0.01351 -0.13106 0.01544 13 4 C 1S -0.28034 0.29491 0.10219 -0.24440 -0.03407 14 1PX -0.06409 -0.15314 -0.10914 0.06750 0.05684 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03110 16 1PZ 0.03187 0.07640 0.05059 -0.03380 -0.02286 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03362 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11620 -0.20263 0.15081 0.03139 20 1PZ -0.03181 0.07637 0.05053 0.03391 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03950 22 1PX -0.16704 -0.14966 0.01808 -0.26164 -0.01111 23 1PY -0.01301 0.01752 -0.19786 -0.01174 -0.01231 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01568 25 7 C 1S -0.35978 0.28081 -0.16837 0.24350 -0.08808 26 1PX 0.03079 0.10640 -0.06142 0.20050 0.07013 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05492 28 1PZ -0.00223 -0.04933 0.01179 -0.08766 0.04769 29 8 C 1S 0.35980 0.28076 -0.16837 -0.24330 -0.08858 30 1PX -0.03076 0.10642 -0.06146 -0.20062 0.06978 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05508 32 1PZ 0.00222 -0.04933 0.01184 0.08757 0.04792 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18817 0.05354 -0.19396 -0.04017 35 11 H 1S 0.13798 0.18814 0.05355 0.19405 -0.03980 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00916 37 13 H 1S -0.14827 0.19274 -0.08303 0.20667 -0.02065 38 14 H 1S 0.14830 0.19271 -0.08305 -0.20660 -0.02109 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00049 0.50447 40 1PX -0.00003 -0.08010 -0.00407 0.00008 -0.06771 41 1PY -0.06997 -0.00001 0.00002 0.09163 0.00009 42 1PZ -0.00004 -0.07203 0.00410 0.00009 -0.05750 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00001 0.01224 -0.00061 -0.00001 0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00686 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00919 47 1D-2 0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00003 -0.06140 -0.00520 0.00047 -0.49783 49 1PX -0.00001 -0.01719 -0.00462 -0.00005 0.05770 50 1PY -0.01825 0.00000 0.00001 0.03525 0.00007 51 1PZ -0.00001 -0.02297 -0.00205 0.00026 -0.28198 52 17 O 1S -0.00004 -0.12087 0.02816 0.00048 -0.49636 53 1PX 0.00000 -0.02793 0.00615 0.00025 -0.26850 54 1PY -0.02048 0.00000 0.00001 0.04506 0.00002 55 1PZ -0.00001 -0.02671 0.00337 -0.00007 0.09326 56 18 H 1S -0.16441 0.13490 -0.18089 0.15856 -0.06255 57 19 H 1S 0.16443 0.13488 -0.18089 -0.15843 -0.06287 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09119 -0.03620 0.20624 0.06036 0.03517 2 1PX -0.15950 0.11666 0.15308 -0.21490 -0.01640 3 1PY -0.08589 -0.24196 0.08106 -0.06333 -0.00533 4 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0.10738 44 1D+1 0.00000 0.00000 0.00000 0.20228 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05507 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06768 47 1D-2 0.00000 0.04649 48 16 O 1S 0.00000 0.00000 1.87481 49 1PX 0.00000 0.00000 0.00000 1.66815 50 1PY 0.00000 0.00000 0.00000 0.00000 1.63617 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46478 52 17 O 1S 0.00000 1.87419 53 1PX 0.00000 0.00000 1.51521 54 1PY 0.00000 0.00000 0.00000 1.64441 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63907 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83411 57 19 H 1S 0.00000 0.83412 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96331 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95306 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99099 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99168 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00485 25 7 C 1S 1.13337 26 1PX 1.05873 27 1PY 1.13171 28 1PZ 1.08884 29 8 C 1S 1.13338 30 1PX 1.05871 31 1PY 1.13174 32 1PZ 1.08881 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 S 1S 1.80177 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80750 43 1D 0 0.10738 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 O 1S 1.87481 49 1PX 1.66815 50 1PY 1.63617 51 1PZ 1.46478 52 17 O 1S 1.87419 53 1PX 1.51521 54 1PY 1.64441 55 1PZ 1.63907 56 18 H 1S 0.83411 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172176 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412647 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659577 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643908 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672883 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051233 2 C 0.051188 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172176 7 C -0.412647 8 C -0.412643 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340423 16 O -0.643908 17 O -0.672883 18 H 0.165885 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051188 3 C -0.016682 4 C 0.024711 5 C 0.024716 6 C -0.016689 7 C -0.071060 8 C -0.071049 15 S 1.340423 16 O -0.643908 17 O -0.672883 APT charges: 1 1 C -0.081873 2 C -0.082084 3 C -0.166443 4 C -0.161598 5 C -0.161541 6 C -0.166476 7 C -0.264714 8 C -0.264658 9 H 0.179001 10 H 0.190468 11 H 0.190461 12 H 0.179011 13 H 0.123248 14 H 0.123269 15 S 1.671613 16 O -0.792442 17 O -0.955862 18 H 0.220278 19 H 0.220278 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081873 2 C -0.082084 3 C 0.012558 4 C 0.028870 5 C 0.028920 6 C 0.012535 7 C 0.078812 8 C 0.078889 15 S 1.671613 16 O -0.792442 17 O -0.955862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= 0.0000 Z= -1.9526 Tot= 3.7682 N-N= 3.377090871929D+02 E-N=-6.035170943056D+02 KE=-3.434119078704D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091790 -0.871256 4 O -1.031672 -1.024891 5 O -0.997329 -1.002862 6 O -0.910144 -0.910248 7 O -0.858973 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607865 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601198 -0.606864 14 O -0.554953 -0.472069 15 O -0.552545 -0.403022 16 O -0.541596 -0.426803 17 O -0.537174 -0.519979 18 O -0.532719 -0.426751 19 O -0.521924 -0.533826 20 O -0.512256 -0.481298 21 O -0.481914 -0.442142 22 O -0.466792 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381821 27 O -0.398901 -0.404878 28 O -0.329463 -0.303193 29 O -0.329418 -0.341076 30 V -0.054841 -0.293509 31 V -0.015587 -0.176834 32 V 0.016248 -0.263520 33 V 0.027783 -0.230583 34 V 0.046744 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037336 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159655 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230407 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220596 -0.224942 53 V 0.289531 -0.077375 54 V 0.292938 -0.123732 55 V 0.301224 -0.085606 56 V 0.302109 -0.106762 57 V 0.337419 -0.036232 Total kinetic energy from orbitals=-3.434119078704D+01 Exact polarizability: 160.787 -0.007 107.372 -19.754 -0.004 61.762 Approx polarizability: 131.068 0.005 83.335 -27.277 -0.001 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.6609 -1.6364 -1.3244 -0.0181 0.1598 0.8932 Low frequencies --- 2.0503 73.6282 77.7219 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2237593 77.6697111 29.4603762 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.6609 73.6282 77.7218 Red. masses -- 5.9708 7.6309 6.2034 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2022 3.4699 1.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 18 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9752 149.9269 165.3683 Red. masses -- 6.5301 10.1526 4.0963 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4801 4.9923 16.5000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 18 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6244 241.4354 287.6630 Red. masses -- 5.2893 13.2161 3.8460 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8328 24.9277 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 17 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 18 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.2161 410.2143 442.5219 Red. masses -- 3.6334 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4992 0.5067 0.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2672 486.3361 558.3629 Red. masses -- 2.9829 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0989 0.3614 1.1518 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 19 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2447 729.4576 741.3489 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3482 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.31 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 1 -0.02 0.06 0.17 -0.18 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0208 820.6263 859.5385 Red. masses -- 1.2593 5.6162 2.7382 Frc consts -- 0.4905 2.2283 1.1919 IR Inten -- 73.9851 2.3841 6.3428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3094 944.5291 955.8803 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6588 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.03 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6675 976.2078 985.6473 Red. masses -- 1.6688 2.9045 1.6946 Frc consts -- 0.8999 1.6308 0.9700 IR Inten -- 21.3257 194.9316 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 18 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1474 1049.1439 1103.5184 Red. masses -- 1.7310 1.1965 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3924 2.1933 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 19 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0159 1193.3606 1223.1921 Red. masses -- 1.3488 1.0583 17.7459 Frc consts -- 1.0786 0.8880 15.6436 IR Inten -- 11.2434 1.5603 220.8479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8136 1304.7045 1314.1184 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4132 56.0257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 19 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7701 1381.9459 1449.3314 Red. masses -- 2.0054 1.9510 6.6480 Frc consts -- 2.1686 2.1952 8.2276 IR Inten -- 0.1100 1.9053 28.9094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.3980 1640.6020 1652.0032 Red. masses -- 7.0141 9.5786 9.8629 Frc consts -- 9.7044 15.1900 15.8590 IR Inten -- 73.3530 3.5671 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 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 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.2786 2698.7158 2702.1177 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7116 IR Inten -- 0.4873 17.2259 90.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.43 -0.38 -0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0358 2748.4196 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4785 53.1423 58.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0076 2761.6551 2770.5810 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2118 249.4142 21.0943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.55 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 19 1 0.07 -0.56 0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.972472574.252762757.04880 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00003 Z 0.02125 -0.00003 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00533 0.70107 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55395 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.82 140.96 215.71 237.93 (Kelvin) 327.50 347.37 413.88 526.90 590.21 636.69 646.39 699.73 803.36 1019.00 1049.53 1066.63 1169.75 1180.70 1236.68 1286.71 1358.96 1375.30 1376.43 1404.54 1418.12 1474.96 1509.48 1587.71 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.26 2204.78 2360.46 2376.86 2488.04 3882.85 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188628D-43 -43.724394 -100.679139 Total V=0 0.613758D+17 16.787997 38.655792 Vib (Bot) 0.243547D-57 -57.613417 -132.659796 Vib (Bot) 1 0.279973D+01 0.447116 1.029522 Vib (Bot) 2 0.265067D+01 0.423356 0.974814 Vib (Bot) 3 0.209550D+01 0.321288 0.739794 Vib (Bot) 4 0.135248D+01 0.131131 0.301941 Vib (Bot) 5 0.122047D+01 0.086526 0.199234 Vib (Bot) 6 0.866173D+00 -0.062395 -0.143670 Vib (Bot) 7 0.811614D+00 -0.090651 -0.208731 Vib (Bot) 8 0.665627D+00 -0.176769 -0.407026 Vib (Bot) 9 0.498415D+00 -0.302409 -0.696322 Vib (Bot) 10 0.431223D+00 -0.365298 -0.841130 Vib (Bot) 11 0.389865D+00 -0.409086 -0.941956 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962514 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278797D+00 -0.554711 -1.277270 Vib (V=0) 0.792454D+03 2.898974 6.675135 Vib (V=0) 1 0.334402D+01 0.524269 1.207175 Vib (V=0) 2 0.319742D+01 0.504800 1.162344 Vib (V=0) 3 0.265433D+01 0.423955 0.976192 Vib (V=0) 4 0.194195D+01 0.288237 0.663690 Vib (V=0) 5 0.181892D+01 0.259813 0.598241 Vib (V=0) 6 0.150013D+01 0.176128 0.405551 Vib (V=0) 7 0.145327D+01 0.162345 0.373814 Vib (V=0) 8 0.133250D+01 0.124668 0.287058 Vib (V=0) 9 0.120599D+01 0.081343 0.187298 Vib (V=0) 10 0.116027D+01 0.064558 0.148651 Vib (V=0) 11 0.113403D+01 0.054625 0.125778 Vib (V=0) 12 0.112918D+01 0.052764 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904709D+06 5.956509 13.715368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010287 0.000000348 -0.000007645 2 6 -0.000011645 -0.000006242 0.000002870 3 6 0.000002121 -0.000000321 -0.000000129 4 6 -0.000000553 -0.000002070 0.000002231 5 6 -0.000001099 0.000002719 -0.000000042 6 6 0.000002865 -0.000000643 -0.000002544 7 6 -0.000001184 0.000000810 0.000008407 8 6 0.000011279 0.000000780 0.000005294 9 1 -0.000001199 -0.000000474 -0.000002030 10 1 -0.000000307 -0.000000236 -0.000000871 11 1 0.000000755 0.000000240 0.000001111 12 1 0.000000097 0.000000141 0.000000198 13 1 0.000002671 0.000002399 0.000002133 14 1 0.000001241 -0.000000275 -0.000001118 15 16 0.000005169 0.000007231 -0.000008614 16 8 0.000002207 -0.000001923 0.000001541 17 8 -0.000000073 -0.000000891 0.000001178 18 1 -0.000002029 -0.000001813 -0.000002234 19 1 -0.000000029 0.000000219 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011645 RMS 0.000003796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014004 RMS 0.000002947 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 --- -0.06034 0.00675 0.00741 0.00815 0.00861 Eigenvalues --- 0.01019 0.01089 0.01639 0.01804 0.01923 Eigenvalues --- 0.02086 0.02223 0.02311 0.02368 0.02589 Eigenvalues --- 0.02790 0.02952 0.03024 0.03044 0.04037 Eigenvalues --- 0.05066 0.07006 0.08165 0.09093 0.10354 Eigenvalues --- 0.10933 0.11052 0.11088 0.11330 0.14041 Eigenvalues --- 0.14794 0.14975 0.16043 0.23156 0.24861 Eigenvalues --- 0.26028 0.26204 0.27013 0.27338 0.27616 Eigenvalues --- 0.27990 0.31299 0.36509 0.39521 0.42925 Eigenvalues --- 0.49753 0.52358 0.58291 0.62965 0.63744 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R16 R18 D9 A27 D17 1 -0.48193 -0.33386 0.33154 -0.30833 -0.27732 D11 D20 D35 R3 R1 1 0.27288 -0.21777 -0.20676 0.12616 -0.11917 Angle between quadratic step and forces= 62.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014053 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59700 0.00000 0.00000 0.00002 0.00002 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59706 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R16 4.47453 0.00000 0.00000 0.00031 0.00031 4.47484 R17 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68510 0.00000 0.00000 0.00016 0.00016 4.68526 R19 4.68506 0.00000 0.00000 0.00020 0.00020 4.68526 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R21 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A22 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A23 1.59458 -0.00001 0.00000 -0.00017 -0.00017 1.59440 A24 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A25 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A26 1.97778 0.00000 0.00000 0.00010 0.00010 1.97789 A27 1.24616 -0.00001 0.00000 -0.00028 -0.00028 1.24588 A28 1.18668 0.00000 0.00000 -0.00006 -0.00006 1.18662 A29 1.98251 0.00000 0.00000 -0.00009 -0.00009 1.98242 A30 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A31 0.91249 0.00000 0.00000 -0.00006 -0.00006 0.91243 A32 2.43127 0.00000 0.00000 -0.00001 -0.00001 2.43125 A33 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A34 2.43137 0.00000 0.00000 -0.00012 -0.00012 2.43125 A35 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A36 2.24418 0.00000 0.00000 0.00001 0.00001 2.24419 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 -2.96238 0.00000 0.00000 -0.00007 -0.00007 -2.96244 D3 2.96246 0.00000 0.00000 -0.00001 -0.00001 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02533 0.00000 0.00000 -0.00002 -0.00002 -0.02534 D6 3.13338 0.00000 0.00000 0.00002 0.00002 3.13341 D7 -2.98476 0.00000 0.00000 -0.00007 -0.00007 -2.98483 D8 0.17395 0.00000 0.00000 -0.00003 -0.00003 0.17392 D9 0.64275 0.00000 0.00000 0.00015 0.00015 0.64290 D10 -2.86163 0.00000 0.00000 0.00005 0.00005 -2.86157 D11 -2.68429 0.00000 0.00000 0.00021 0.00021 -2.68408 D12 0.09452 0.00000 0.00000 0.00011 0.00011 0.09463 D13 0.02525 0.00000 0.00000 0.00009 0.00009 0.02534 D14 -3.13354 0.00000 0.00000 0.00014 0.00014 -3.13341 D15 2.98474 0.00000 0.00000 0.00009 0.00009 2.98483 D16 -0.17405 0.00000 0.00000 0.00013 0.00013 -0.17392 D17 -0.64307 0.00000 0.00000 0.00017 0.00017 -0.64290 D18 0.79321 0.00000 0.00000 0.00001 0.00001 0.79322 D19 2.86155 0.00000 0.00000 0.00002 0.00002 2.86157 D20 2.68391 0.00000 0.00000 0.00018 0.00018 2.68408 D21 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D22 -0.09465 0.00000 0.00000 0.00002 0.00002 -0.09463 D23 -0.02598 0.00000 0.00000 -0.00003 -0.00003 -0.02600 D24 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D25 3.13356 0.00000 0.00000 -0.00007 -0.00007 3.13348 D26 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D27 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D28 -3.13663 0.00000 0.00000 -0.00006 -0.00006 -3.13670 D29 3.13680 0.00000 0.00000 -0.00010 -0.00010 3.13670 D30 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D31 0.02592 0.00000 0.00000 0.00009 0.00009 0.02600 D32 -3.13353 0.00000 0.00000 0.00005 0.00005 -3.13348 D33 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D34 0.00298 0.00000 0.00000 0.00004 0.00004 0.00302 D35 -1.51436 0.00000 0.00000 -0.00015 -0.00015 -1.51451 D36 1.96027 0.00000 0.00000 -0.00006 -0.00006 1.96021 D37 -1.34669 -0.00001 0.00000 -0.00011 -0.00011 -1.34680 D38 1.02188 0.00000 0.00000 -0.00012 -0.00012 1.02176 D39 -2.68135 0.00000 0.00000 -0.00016 -0.00016 -2.68151 D40 2.75385 0.00000 0.00000 -0.00007 -0.00007 2.75379 D41 -1.16076 0.00000 0.00000 -0.00008 -0.00008 -1.16084 D42 1.41919 0.00000 0.00000 -0.00012 -0.00012 1.41907 D43 1.69477 0.00000 0.00000 0.00014 0.00014 1.69491 D44 2.10899 0.00000 0.00000 0.00012 0.00012 2.10911 D45 -0.06921 0.00000 0.00000 0.00035 0.00035 -0.06886 D46 -2.65129 0.00000 0.00000 0.00017 0.00017 -2.65112 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-6.421964D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,18) 1.084 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R17 R(8,19) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.815 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8137 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3818 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1556 -DE/DX = 0.0 ! ! A20 A(1,7,18) 121.1927 -DE/DX = 0.0 ! ! A21 A(13,7,18) 111.7789 -DE/DX = 0.0 ! ! A22 A(2,8,14) 124.1525 -DE/DX = 0.0 ! ! A23 A(2,8,15) 91.3626 -DE/DX = 0.0 ! ! A24 A(2,8,19) 121.1914 -DE/DX = 0.0 ! ! A25 A(14,8,19) 111.7792 -DE/DX = 0.0 ! ! A26 A(15,8,19) 113.3186 -DE/DX = 0.0 ! ! A27 A(7,13,15) 71.3996 -DE/DX = 0.0 ! ! A28 A(8,15,13) 67.9916 -DE/DX = 0.0 ! ! A29 A(8,15,16) 113.5893 -DE/DX = 0.0 ! ! A30 A(8,15,17) 107.1064 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2817 -DE/DX = 0.0 ! ! A32 A(13,15,16) 139.3014 -DE/DX = 0.0 ! ! A33 A(13,15,17) 84.4294 -DE/DX = 0.0 ! ! A34 A(14,15,16) 139.3071 -DE/DX = 0.0 ! ! A35 A(14,15,17) 84.4293 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0041 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7316 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7362 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4512 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5297 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0142 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9667 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8271 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -163.9591 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -153.7985 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) 5.4153 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 1.4468 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.5388 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 171.0132 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -9.9725 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -36.8454 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 45.4479 -DE/DX = 0.0 ! ! D19 D(1,2,8,19) 163.955 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) 153.7766 -DE/DX = 0.0 ! ! D21 D(3,2,8,15) -123.9302 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) -5.4231 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.4883 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8009 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5397 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1711 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.0038 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7158 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.7254 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0058 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4849 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5382 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.8064 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1705 -DE/DX = 0.0 ! ! D35 D(1,7,13,15) -86.7662 -DE/DX = 0.0 ! ! D36 D(18,7,13,15) 112.3152 -DE/DX = 0.0 ! ! D37 D(2,8,15,13) -77.1598 -DE/DX = 0.0 ! ! D38 D(2,8,15,16) 58.5493 -DE/DX = 0.0 ! ! D39 D(2,8,15,17) -153.6303 -DE/DX = 0.0 ! ! D40 D(19,8,15,13) 157.7842 -DE/DX = 0.0 ! ! D41 D(19,8,15,16) -66.5067 -DE/DX = 0.0 ! ! D42 D(19,8,15,17) 81.3137 -DE/DX = 0.0 ! ! D43 D(7,13,15,8) 97.1031 -DE/DX = 0.0 ! ! D44 D(7,13,15,14) 120.8363 -DE/DX = 0.0 ! ! D45 D(7,13,15,16) -3.9655 -DE/DX = 0.0 ! ! 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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 Thu Nov 16 19:04:05 2017.