Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11632. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Alt. Exo\SO2_altexo_optimisedTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06192 0.82043 0. C 0.44979 0.12776 -1.07339 C 0.85575 -1.2935 -0.93081 C 0.16923 -2.05312 0.14746 C -0.79724 -1.28193 0.95768 C -0.71115 0.08619 1.03634 H 2.28774 -1.26133 -2.51487 H -0.11369 1.90431 0.00114 H 0.76949 0.64357 -1.9803 C 1.79756 -1.81711 -1.72854 C 0.41309 -3.34705 0.40631 H -1.37643 -1.84941 1.68725 H -1.23359 0.63747 1.81858 H -0.08592 -3.90049 1.18827 H 2.14357 -2.8385 -1.65311 H 1.12068 -3.94534 -0.14834 S -2.20331 -1.26594 -0.98724 O -1.33863 -0.41589 -1.78473 O -2.60998 -2.62147 -1.11959 Add virtual bond connecting atoms O18 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3762 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4264 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.485 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4869 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3407 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4783 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3419 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3731 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4513 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4214 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4795 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.421 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.4518 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5646 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2833 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 94.6887 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8793 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 91.0571 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.4441 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.6167 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5773 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7992 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6454 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.269 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.0722 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.6775 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2531 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.8881 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.9875 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.6258 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9875 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4222 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 123.5259 calculate D2E/DX2 analytically ! ! A24 A(7,10,15) 113.0517 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.349 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.6553 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 112.9939 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.6775 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.7713 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.9621 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.326 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 68.0481 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 163.3153 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.3967 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -102.6746 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.9299 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.8907 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.8397 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.9809 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 25.6324 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -153.4587 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.0896 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.8193 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -70.4434 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 110.4655 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -62.7639 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 58.021 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) 175.1501 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -1.6642 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.6571 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 177.3942 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -1.2845 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.4234 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,15) 178.6964 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.5628 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,15) -0.3174 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -22.32 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.3174 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.3902 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -6.9724 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.9054 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,16) -0.4198 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.4853 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,16) -179.0291 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 23.6703 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -163.6816 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -173.7404 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.0923 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) -109.365 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061920 0.820433 0.000000 2 6 0 0.449787 0.127760 -1.073387 3 6 0 0.855755 -1.293498 -0.930805 4 6 0 0.169228 -2.053118 0.147460 5 6 0 -0.797244 -1.281929 0.957683 6 6 0 -0.711148 0.086188 1.036343 7 1 0 2.287743 -1.261326 -2.514873 8 1 0 -0.113692 1.904309 0.001135 9 1 0 0.769493 0.643565 -1.980301 10 6 0 1.797556 -1.817109 -1.728541 11 6 0 0.413088 -3.347047 0.406311 12 1 0 -1.376429 -1.849412 1.687245 13 1 0 -1.233586 0.637466 1.818582 14 1 0 -0.085916 -3.900489 1.188272 15 1 0 2.143575 -2.838501 -1.653106 16 1 0 1.120681 -3.945342 -0.148337 17 16 0 -2.203311 -1.265940 -0.987238 18 8 0 -1.338630 -0.415894 -1.784731 19 8 0 -2.609982 -2.621466 -1.119594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376154 0.000000 3 C 2.485403 1.484963 0.000000 4 C 2.886602 2.515037 1.486942 0.000000 5 C 2.424414 2.769035 2.509766 1.478262 0.000000 6 C 1.426401 2.408414 2.868516 2.478266 1.373078 7 H 4.022340 2.717632 2.135625 3.493287 4.645020 8 H 1.085112 2.151332 3.469050 3.970225 3.396224 9 H 2.155022 1.091219 2.204789 3.487088 3.846289 10 C 3.660892 2.455244 1.340724 2.495302 3.772956 11 C 4.214097 3.776922 2.490160 1.341911 2.456344 12 H 3.420936 3.855562 3.485092 2.191229 1.090758 13 H 2.171064 3.384823 3.956399 3.464069 2.148399 14 H 4.868231 4.650685 3.489073 2.135689 2.723236 15 H 4.580913 3.464635 2.137109 2.785123 4.229367 16 H 4.912551 4.230364 2.777538 2.138521 3.463449 17 S 3.148515 2.998124 3.059710 2.745200 2.400000 18 O 2.518682 2.000000 2.512907 2.947456 2.926423 19 O 4.426373 4.113704 3.716244 3.106839 3.065201 6 7 8 9 10 6 C 0.000000 7 H 4.839449 0.000000 8 H 2.175816 4.703023 0.000000 9 H 3.406333 2.493885 2.509099 0.000000 10 C 4.190551 1.080507 4.526985 2.678659 0.000000 11 C 3.667144 4.049430 5.293241 4.663467 2.969016 12 H 2.147748 5.606228 4.304404 4.926541 4.662919 13 H 1.090297 5.897796 2.482371 4.294633 5.272081 14 H 4.038266 5.129592 5.925010 5.605355 4.049165 15 H 4.892482 1.803027 5.506906 3.757651 1.081046 16 H 4.583917 3.763837 5.980337 4.953533 2.735796 17 S 2.854765 4.743759 3.923502 3.670142 4.106123 18 O 2.933305 3.794527 3.173820 2.367463 3.435436 19 O 3.947787 5.271099 5.288680 4.777247 4.521525 11 12 13 14 15 11 C 0.000000 12 H 2.661967 0.000000 13 H 4.536781 2.494437 0.000000 14 H 1.080169 2.474129 4.723079 0.000000 15 H 2.737591 4.952440 5.961558 3.764555 0.000000 16 H 1.079944 3.741368 5.514841 1.801224 2.129727 17 S 3.621950 2.859551 3.526464 4.019584 4.670304 18 O 4.057196 3.756464 3.755591 4.748731 4.244066 19 O 3.463207 3.161656 4.598694 3.651446 4.788323 16 17 18 19 16 H 0.000000 17 S 4.351076 0.000000 18 O 4.602499 1.451291 0.000000 19 O 4.076006 1.421390 2.631215 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 -0.513527 -2.044451 0.542516 2 6 0 -1.025233 -1.351778 -0.530871 3 6 0 -1.431202 0.069479 -0.388289 4 6 0 -0.744675 0.829100 0.689976 5 6 0 0.221796 0.057911 1.500199 6 6 0 0.135701 -1.310206 1.578859 7 1 0 -2.863190 0.037307 -1.972357 8 1 0 -0.461755 -3.128327 0.543651 9 1 0 -1.344939 -1.867583 -1.437785 10 6 0 -2.373003 0.593090 -1.186025 11 6 0 -0.988536 2.123029 0.948827 12 1 0 0.800981 0.625395 2.229761 13 1 0 0.658139 -1.861484 2.361098 14 1 0 -0.489533 2.676471 1.730788 15 1 0 -2.719023 1.614482 -1.110590 16 1 0 -1.696129 2.721323 0.394179 17 16 0 1.627863 0.041923 -0.444722 18 8 0 0.763182 -0.808123 -1.242215 19 8 0 2.034533 1.397449 -0.577078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935444 1.0837326 0.9263427 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 348.6795226794 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) = 0.825302873852E-02 A.U. after 22 cycles NFock= 21 Conv=0.30D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.79D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.35D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.39D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.95D-09 Max=4.31D-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 -- -1.17230 -1.10817 -1.07887 -1.01406 -0.99034 Alpha occ. eigenvalues -- -0.90036 -0.84493 -0.77031 -0.74381 -0.71714 Alpha occ. eigenvalues -- -0.63221 -0.60629 -0.59839 -0.58315 -0.54456 Alpha occ. eigenvalues -- -0.53884 -0.52588 -0.52165 -0.50945 -0.48982 Alpha occ. eigenvalues -- -0.47346 -0.45279 -0.44179 -0.43357 -0.42680 Alpha occ. eigenvalues -- -0.40169 -0.37250 -0.34757 -0.31075 Alpha virt. eigenvalues -- -0.03039 -0.01358 0.02241 0.02984 0.04391 Alpha virt. eigenvalues -- 0.08688 0.10535 0.13661 0.13893 0.15281 Alpha virt. eigenvalues -- 0.16621 0.17836 0.19093 0.19713 0.20816 Alpha virt. eigenvalues -- 0.21252 0.21357 0.21600 0.22005 0.22406 Alpha virt. eigenvalues -- 0.22733 0.22809 0.23826 0.28563 0.29511 Alpha virt. eigenvalues -- 0.29992 0.30784 0.33638 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17230 -1.10817 -1.07887 -1.01406 -0.99034 1 1 C 1S 0.06363 -0.25962 -0.19120 0.33783 0.18997 2 1PX 0.00930 -0.00998 0.00853 0.04765 -0.06451 3 1PY 0.03621 -0.10386 -0.07334 0.06018 0.01962 4 1PZ -0.00340 0.01703 -0.00084 0.04869 -0.11713 5 2 C 1S 0.06797 -0.27629 -0.20589 0.08583 0.38346 6 1PX 0.02292 -0.03890 0.01752 0.08048 -0.03482 7 1PY 0.02518 -0.04519 -0.03567 -0.12230 0.02121 8 1PZ 0.02226 -0.07248 -0.06416 0.10272 0.00236 9 3 C 1S 0.07979 -0.26897 -0.27050 -0.33522 0.27543 10 1PX 0.03348 -0.04440 -0.01085 0.08743 -0.09002 11 1PY -0.00451 0.03410 -0.00026 -0.14334 -0.12590 12 1PZ 0.01581 -0.03343 -0.03494 0.04893 -0.14650 13 4 C 1S 0.10437 -0.24424 -0.28271 -0.27914 -0.33870 14 1PX 0.02861 -0.00277 0.00570 0.10137 -0.08061 15 1PY -0.02668 0.06643 0.02978 -0.12861 -0.11811 16 1PZ -0.01118 0.01590 0.00624 0.07483 -0.14006 17 5 C 1S 0.11416 -0.23880 -0.23158 0.16376 -0.34613 18 1PX 0.00005 0.05634 0.05658 0.03479 0.03784 19 1PY -0.00879 0.06231 0.02212 -0.17822 -0.05514 20 1PZ -0.04767 0.05175 0.03579 0.03126 0.00342 21 6 C 1S 0.08151 -0.26056 -0.20790 0.39109 -0.12371 22 1PX -0.00143 0.03365 0.03358 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-0.01070 42 1PX -0.08726 0.18533 -0.14760 0.01915 0.02811 43 1PY 0.13046 0.29168 -0.26696 0.01782 0.02568 44 1PZ -0.13957 0.01788 -0.15585 0.04459 -0.03608 45 1D 0 -0.03934 -0.02383 0.01348 -0.00216 -0.00837 46 1D+1 0.02679 -0.01671 0.03813 -0.00770 0.00171 47 1D-1 0.02302 -0.02317 0.04008 -0.00723 -0.00490 48 1D+2 -0.04941 -0.04244 0.02078 -0.00388 -0.00599 49 1D-2 0.07200 0.00685 0.02083 -0.00012 0.00575 50 18 O 1S 0.39776 -0.34164 0.53559 -0.07536 0.02002 51 1PX 0.11799 -0.00871 0.13675 -0.02065 -0.04998 52 1PY 0.15867 -0.03007 0.10113 -0.03015 -0.01635 53 1PZ 0.12211 -0.09187 0.08128 0.01060 0.00279 54 19 O 1S 0.46555 0.46134 -0.31742 0.04383 0.08005 55 1PX -0.09595 -0.03245 0.01689 0.00098 0.00284 56 1PY -0.24722 -0.15389 0.07225 -0.01103 -0.01718 57 1PZ 0.00590 0.01681 -0.03346 0.00825 -0.00949 6 7 8 9 10 O O O O O Eigenvalues -- -0.90036 -0.84493 -0.77031 -0.74381 -0.71714 1 1 C 1S -0.26571 0.31017 -0.09919 0.10994 -0.23646 2 1PX 0.09530 0.10080 -0.08560 -0.04560 0.02545 3 1PY 0.02028 -0.08876 -0.00499 -0.05060 0.13091 4 1PZ 0.18982 0.16323 -0.19054 -0.07195 0.06726 5 2 C 1S -0.32214 -0.18880 0.26084 0.01357 0.13879 6 1PX -0.05828 0.04717 -0.04195 -0.02103 -0.11652 7 1PY 0.13783 -0.14324 -0.12589 -0.11002 0.21378 8 1PZ -0.06912 0.06069 -0.15903 0.07179 -0.11049 9 3 C 1S 0.12530 -0.15384 -0.23079 -0.09296 0.18752 10 1PX -0.14437 -0.16368 -0.11789 -0.04222 0.03495 11 1PY 0.10883 0.15414 -0.17782 0.01481 -0.18162 12 1PZ -0.11592 -0.09446 -0.21881 -0.02424 -0.05683 13 4 C 1S -0.14269 -0.13869 -0.22149 -0.01319 -0.20151 14 1PX 0.03235 -0.11176 0.15491 0.08392 -0.12482 15 1PY -0.16743 0.25065 0.13609 0.00521 0.07939 16 1PZ -0.02159 -0.00212 0.22980 0.04206 -0.11222 17 5 C 1S 0.27064 -0.24213 0.27589 0.03894 -0.13592 18 1PX 0.05886 0.04549 0.12493 0.04753 0.10662 19 1PY -0.16384 -0.11740 0.05706 0.10106 -0.23439 20 1PZ 0.06883 0.06536 0.16192 -0.06590 0.08319 21 6 C 1S 0.28914 0.27595 -0.06485 -0.13966 0.20707 22 1PX 0.08253 -0.01650 0.08366 -0.01299 0.10941 23 1PY 0.14172 -0.24108 0.19069 0.00432 0.01043 24 1PZ 0.10006 -0.01909 0.09313 -0.07927 0.13264 25 7 H 1S 0.16382 0.12601 0.18465 0.07992 -0.14944 26 8 H 1S -0.12845 0.19344 -0.04468 0.07830 -0.18744 27 9 H 1S -0.13868 -0.07992 0.24249 0.00215 0.07665 28 10 C 1S 0.37109 0.26652 0.17366 0.10503 -0.22881 29 1PX 0.01893 -0.05724 -0.11101 -0.06223 0.14508 30 1PY -0.01359 0.07543 -0.04052 0.02743 -0.13578 31 1PZ 0.01395 -0.02433 -0.14346 -0.05028 0.09198 32 11 C 1S -0.32196 0.31955 0.18284 -0.02761 0.24363 33 1PX -0.01580 -0.05073 0.04962 0.02975 -0.07596 34 1PY 0.03460 0.07823 0.13429 -0.00063 0.20907 35 1PZ -0.00065 -0.01868 0.11048 0.01488 -0.00171 36 12 H 1S 0.11588 -0.10299 0.24714 0.03932 -0.06794 37 13 H 1S 0.15118 0.18290 -0.02337 -0.10358 0.18306 38 14 H 1S -0.14216 0.14926 0.18629 0.00044 0.16053 39 15 H 1S 0.15545 0.17995 0.08103 0.07344 -0.19893 40 16 H 1S -0.12588 0.20278 0.08436 -0.02513 0.20559 41 17 S 1S 0.03682 -0.00710 -0.05482 0.48748 0.17085 42 1PX -0.00649 0.04250 0.00344 0.00102 0.01951 43 1PY -0.01827 -0.02072 0.00994 -0.05153 -0.01470 44 1PZ 0.02585 -0.05627 0.03640 0.06506 -0.00213 45 1D 0 0.00702 -0.00070 0.00015 0.00735 0.00065 46 1D+1 -0.00060 0.00680 -0.00344 -0.00362 0.00189 47 1D-1 0.00225 0.00518 -0.00197 0.00322 -0.00527 48 1D+2 0.00247 -0.00898 -0.00226 0.00842 0.00402 49 1D-2 -0.00155 0.00747 0.00027 -0.00956 0.00000 50 18 O 1S -0.04025 0.03891 0.10960 -0.47514 -0.16332 51 1PX 0.05181 0.07240 -0.07559 0.18872 0.02748 52 1PY 0.03096 -0.00520 -0.06292 0.14849 0.07427 53 1PZ -0.00677 -0.02029 -0.02490 0.16702 0.05313 54 19 O 1S -0.04429 0.03243 0.06040 -0.47644 -0.15842 55 1PX 0.00060 0.01525 0.00780 -0.07368 -0.01818 56 1PY -0.00322 -0.00432 0.02571 -0.23351 -0.09916 57 1PZ 0.00603 -0.01604 0.01458 0.04198 0.00082 11 12 13 14 15 O O O O O Eigenvalues -- -0.63221 -0.60629 -0.59839 -0.58315 -0.54456 1 1 C 1S -0.04566 -0.03084 0.18744 -0.02369 -0.01960 2 1PX -0.00476 -0.09586 -0.07114 -0.21514 -0.04511 3 1PY 0.37027 -0.04770 -0.13734 0.10910 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-0.02485 -0.06916 44 1PZ 0.25288 0.03867 0.13613 -0.02567 -0.06601 45 1D 0 -0.03090 -0.01192 -0.01253 -0.00385 0.01716 46 1D+1 -0.00263 0.00042 -0.00845 -0.00020 -0.00422 47 1D-1 0.05006 0.01334 0.03978 -0.00156 -0.00591 48 1D+2 -0.01235 -0.00582 0.00159 0.00063 0.02105 49 1D-2 0.05425 0.02488 0.04264 0.00164 0.00021 50 18 O 1S -0.02666 0.04934 -0.00215 -0.03457 -0.04226 51 1PX 0.16750 0.01954 0.19060 0.01704 0.06391 52 1PY -0.28873 -0.09794 -0.23279 -0.00115 0.03215 53 1PZ 0.32895 0.02003 0.12490 0.05682 -0.02403 54 19 O 1S 0.16897 -0.01759 0.10567 0.01681 0.03551 55 1PX 0.27216 0.13099 0.33597 -0.00090 0.13078 56 1PY 0.15009 -0.07976 0.05783 0.02731 0.04151 57 1PZ 0.23640 0.06954 0.14510 -0.03541 -0.11078 21 22 23 24 25 O O O O O Eigenvalues -- -0.47346 -0.45279 -0.44179 -0.43357 -0.42680 1 1 C 1S -0.01226 0.02719 -0.01753 0.01107 0.01480 2 1PX -0.22613 0.01350 0.03235 -0.16351 0.03004 3 1PY 0.01979 -0.26579 -0.09754 -0.00361 0.16517 4 1PZ 0.14289 0.15007 -0.06617 -0.11687 0.10568 5 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.603520 Mulliken charges: 1 1 C -0.310179 2 C 0.072592 3 C -0.002609 4 C 0.056612 5 C -0.309922 6 C -0.027759 7 H 0.157262 8 H 0.163300 9 H 0.145191 10 C -0.330057 11 C -0.351672 12 H 0.165456 13 H 0.138058 14 H 0.160434 15 H 0.159969 16 H 0.159300 17 S 1.163134 18 O -0.605590 19 O -0.603520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146880 2 C 0.217783 3 C -0.002609 4 C 0.056612 5 C -0.144466 6 C 0.110299 10 C -0.012826 11 C -0.031939 17 S 1.163134 18 O -0.605590 19 O -0.603520 APT charges: 1 1 C -0.310179 2 C 0.072592 3 C -0.002609 4 C 0.056612 5 C -0.309922 6 C -0.027759 7 H 0.157262 8 H 0.163300 9 H 0.145191 10 C -0.330057 11 C -0.351672 12 H 0.165456 13 H 0.138058 14 H 0.160434 15 H 0.159969 16 H 0.159300 17 S 1.163134 18 O -0.605590 19 O -0.603520 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.146880 2 C 0.217783 3 C -0.002609 4 C 0.056612 5 C -0.144466 6 C 0.110299 10 C -0.012826 11 C -0.031939 17 S 1.163134 18 O -0.605590 19 O -0.603520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5295 Y= -0.9064 Z= 1.4685 Tot= 1.8051 N-N= 3.486795226794D+02 E-N=-6.256948744323D+02 KE=-3.454474598050D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172299 -0.922325 2 O -1.108167 -1.006418 3 O -1.078868 -0.963386 4 O -1.014062 -1.023848 5 O -0.990339 -1.005127 6 O -0.900361 -0.911583 7 O -0.844935 -0.861144 8 O -0.770313 -0.775536 9 O -0.743807 -0.631178 10 O -0.717144 -0.719009 11 O -0.632207 -0.629353 12 O -0.606289 -0.580937 13 O -0.598395 -0.610376 14 O -0.583146 -0.486210 15 O -0.544560 -0.395583 16 O -0.538842 -0.443069 17 O -0.525885 -0.515739 18 O -0.521646 -0.454049 19 O -0.509448 -0.530383 20 O -0.489820 -0.485255 21 O -0.473461 -0.391816 22 O -0.452788 -0.437733 23 O -0.441785 -0.379616 24 O -0.433574 -0.350890 25 O -0.426803 -0.387959 26 O -0.401695 -0.394129 27 O -0.372496 -0.362118 28 O -0.347573 -0.273151 29 O -0.310750 -0.344455 30 V -0.030387 -0.286267 31 V -0.013584 -0.170925 32 V 0.022414 -0.109397 33 V 0.029843 -0.272337 34 V 0.043907 -0.252183 35 V 0.086883 -0.226204 36 V 0.105350 -0.047714 37 V 0.136608 -0.221273 38 V 0.138930 -0.223623 39 V 0.152810 -0.240641 40 V 0.166213 -0.187042 41 V 0.178357 -0.210817 42 V 0.190934 -0.242785 43 V 0.197128 -0.216111 44 V 0.208158 -0.197857 45 V 0.212518 -0.245329 46 V 0.213571 -0.219233 47 V 0.216002 -0.230542 48 V 0.220052 -0.233063 49 V 0.224060 -0.241648 50 V 0.227329 -0.237676 51 V 0.228092 -0.240471 52 V 0.238263 -0.250385 53 V 0.285630 -0.064497 54 V 0.295110 -0.127053 55 V 0.299925 -0.103647 56 V 0.307837 -0.108222 57 V 0.336380 -0.047130 Total kinetic energy from orbitals=-3.454474598050D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.318 17.477 121.847 22.960 5.117 71.420 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 -0.000017819 0.000138326 0.000040280 2 6 0.008593687 0.002526720 0.003293809 3 6 0.000014881 -0.000021277 -0.000026707 4 6 -0.000011250 0.000026269 0.000058249 5 6 0.003130806 0.000240363 0.004262740 6 6 -0.000048519 -0.000294718 0.000117892 7 1 0.000001700 -0.000000625 0.000001185 8 1 0.000003824 0.000014884 -0.000012635 9 1 -0.000011229 -0.000006067 -0.000040387 10 6 0.000004329 -0.000002272 -0.000000810 11 6 -0.000007714 -0.000007532 -0.000007586 12 1 -0.000031239 -0.000035625 -0.000034771 13 1 -0.000005644 0.000007588 0.000002273 14 1 0.000002378 0.000000023 0.000001829 15 1 -0.000000249 0.000000091 -0.000003362 16 1 -0.000002385 -0.000003523 -0.000002643 17 16 -0.003048334 -0.000042313 -0.004299170 18 8 -0.008542718 -0.002564161 -0.003353771 19 8 -0.000024503 0.000023849 0.000003583 ------------------------------------------------------------------- Cartesian Forces: Max 0.008593687 RMS 0.002042660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014364052 RMS 0.002593638 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02720 0.00180 0.00764 0.01052 0.01184 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02084 Eigenvalues --- 0.02367 0.02873 0.03656 0.04103 0.04442 Eigenvalues --- 0.04555 0.06645 0.07834 0.08051 0.08538 Eigenvalues --- 0.08596 0.10177 0.10458 0.10682 0.10804 Eigenvalues --- 0.10925 0.13749 0.14553 0.14870 0.15700 Eigenvalues --- 0.17944 0.19218 0.26019 0.26381 0.26847 Eigenvalues --- 0.26902 0.27271 0.27932 0.27997 0.28056 Eigenvalues --- 0.30299 0.36907 0.37417 0.39243 0.45774 Eigenvalues --- 0.50315 0.57413 0.61005 0.72708 0.75620 Eigenvalues --- 0.77258 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 0.76759 0.21651 -0.21182 0.19728 -0.18298 D11 D30 D4 R18 D12 1 -0.17663 0.17639 0.16203 -0.14444 -0.14315 RFO step: Lambda0=4.585303340D-03 Lambda=-1.49569054D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04811501 RMS(Int)= 0.00381979 Iteration 2 RMS(Cart)= 0.00510331 RMS(Int)= 0.00066641 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00066638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60055 0.00100 0.00000 0.03537 0.03536 2.63591 R2 2.69551 0.00084 0.00000 -0.03518 -0.03514 2.66037 R3 2.05057 0.00001 0.00000 -0.00169 -0.00169 2.04887 R4 2.80617 0.00052 0.00000 0.00778 0.00778 2.81395 R5 2.06211 0.00003 0.00000 0.00056 0.00056 2.06266 R6 3.77945 0.01381 0.00000 -0.22867 -0.22867 3.55078 R7 2.80991 0.00100 0.00000 0.00003 -0.00001 2.80990 R8 2.53360 0.00001 0.00000 -0.00182 -0.00182 2.53178 R9 2.79351 0.00039 0.00000 0.00208 0.00205 2.79556 R10 2.53584 0.00001 0.00000 -0.00122 -0.00122 2.53462 R11 2.59474 -0.00032 0.00000 0.02851 0.02855 2.62329 R12 2.06123 0.00001 0.00000 -0.00107 -0.00107 2.06016 R13 2.06036 0.00001 0.00000 0.00051 0.00051 2.06087 R14 2.04186 0.00000 0.00000 0.00022 0.00022 2.04209 R15 2.04288 0.00000 0.00000 0.00118 0.00118 2.04406 R16 2.04122 0.00000 0.00000 -0.00037 -0.00037 2.04085 R17 2.04080 0.00000 0.00000 -0.00086 -0.00086 2.03994 R18 2.74254 -0.00052 0.00000 0.04097 0.04097 2.78352 R19 2.68604 -0.00002 0.00000 0.00999 0.00999 2.69603 A1 2.06786 0.00132 0.00000 -0.01137 -0.01287 2.05498 A2 2.11920 -0.00085 0.00000 -0.01005 -0.00932 2.10987 A3 2.08483 -0.00027 0.00000 0.01938 0.02005 2.10487 A4 2.10425 -0.00200 0.00000 -0.02488 -0.02781 2.07644 A5 2.11679 0.00060 0.00000 -0.00374 -0.00451 2.11228 A6 1.65263 0.00374 0.00000 0.03012 0.03095 1.68358 A7 2.03993 0.00100 0.00000 0.00828 0.00715 2.04707 A8 1.58925 0.00304 0.00000 0.05950 0.06016 1.64941 A9 1.66581 -0.00512 0.00000 0.00073 0.00039 1.66620 A10 2.01789 0.00074 0.00000 -0.00911 -0.01048 2.00741 A11 2.10447 -0.00034 0.00000 0.00214 0.00283 2.10730 A12 2.16070 -0.00041 0.00000 0.00702 0.00770 2.16840 A13 2.01839 0.00054 0.00000 -0.00909 -0.01050 2.00789 A14 2.15145 -0.00027 0.00000 0.00180 0.00250 2.15395 A15 2.11311 -0.00029 0.00000 0.00740 0.00810 2.12121 A16 2.10622 -0.00063 0.00000 -0.02145 -0.02450 2.08172 A17 2.02900 0.00032 0.00000 0.00089 -0.00038 2.02862 A18 2.10989 0.00045 0.00000 -0.00743 -0.00854 2.10136 A19 2.09418 0.00022 0.00000 -0.00552 -0.00695 2.08722 A20 2.07041 -0.00010 0.00000 0.01446 0.01516 2.08557 A21 2.11163 0.00000 0.00000 -0.00996 -0.00927 2.10236 A22 2.15412 0.00000 0.00000 0.00191 0.00191 2.15604 A23 2.15593 0.00000 0.00000 -0.00243 -0.00243 2.15351 A24 1.97312 0.00000 0.00000 0.00052 0.00051 1.97364 A25 2.15285 0.00000 0.00000 -0.00115 -0.00115 2.15169 A26 2.15819 0.00000 0.00000 0.00070 0.00070 2.15889 A27 1.97212 0.00000 0.00000 0.00044 0.00044 1.97256 A28 2.31566 0.00005 0.00000 -0.03773 -0.03773 2.27793 A29 2.09040 0.01436 0.00000 0.01847 0.01847 2.10887 D1 -0.45312 -0.00014 0.00000 -0.11447 -0.11392 -0.56704 D2 2.92039 0.00180 0.00000 -0.01092 -0.01120 2.90919 D3 1.18766 0.00540 0.00000 -0.03005 -0.03026 1.15741 D4 2.85039 -0.00154 0.00000 -0.10179 -0.10134 2.74905 D5 -0.05928 0.00039 0.00000 0.00176 0.00138 -0.05790 D6 -1.79201 0.00399 0.00000 -0.01737 -0.01768 -1.80969 D7 0.01623 0.00069 0.00000 0.01378 0.01373 0.02996 D8 -3.00006 -0.00034 0.00000 0.02357 0.02364 -2.97642 D9 2.99917 0.00201 0.00000 -0.00137 -0.00159 2.99758 D10 -0.01712 0.00097 0.00000 0.00842 0.00831 -0.00881 D11 0.44737 0.00019 0.00000 0.09650 0.09582 0.54319 D12 -2.67836 0.00116 0.00000 0.09293 0.09239 -2.58597 D13 -2.91626 -0.00169 0.00000 -0.00395 -0.00438 -2.92064 D14 0.24119 -0.00072 0.00000 -0.00752 -0.00780 0.23339 D15 -1.22947 -0.00581 0.00000 0.02801 0.02833 -1.20114 D16 1.92799 -0.00484 0.00000 0.02444 0.02491 1.95289 D17 -1.09544 0.00020 0.00000 -0.04354 -0.04382 -1.13926 D18 1.01266 -0.00123 0.00000 -0.06011 -0.05994 0.95271 D19 3.05695 -0.00022 0.00000 -0.04479 -0.04467 3.01227 D20 -0.02905 -0.00104 0.00000 0.01484 0.01480 -0.01425 D21 3.13561 -0.00009 0.00000 0.00878 0.00890 -3.13868 D22 3.09611 -0.00205 0.00000 0.01848 0.01830 3.11441 D23 -0.02242 -0.00110 0.00000 0.01242 0.01240 -0.01002 D24 -0.02484 -0.00052 0.00000 0.00322 0.00315 -0.02169 D25 3.11884 -0.00052 0.00000 0.00221 0.00214 3.12098 D26 3.13396 0.00052 0.00000 -0.00050 -0.00043 3.13353 D27 -0.00554 0.00052 0.00000 -0.00151 -0.00144 -0.00698 D28 -0.38956 0.00118 0.00000 -0.11320 -0.11280 -0.50236 D29 3.04241 0.00056 0.00000 -0.00812 -0.00798 3.03443 D30 2.72952 0.00025 0.00000 -0.10736 -0.10710 2.62242 D31 -0.12169 -0.00037 0.00000 -0.00227 -0.00228 -0.12397 D32 -3.13994 -0.00050 0.00000 0.00069 0.00062 -3.13932 D33 -0.00733 -0.00050 0.00000 -0.00041 -0.00048 -0.00781 D34 0.02592 0.00049 0.00000 -0.00548 -0.00541 0.02052 D35 -3.12465 0.00049 0.00000 -0.00658 -0.00651 -3.13116 D36 0.41312 -0.00105 0.00000 0.10318 0.10277 0.51589 D37 -2.85678 0.00000 0.00000 0.09495 0.09455 -2.76224 D38 -3.03234 -0.00044 0.00000 -0.00556 -0.00530 -3.03764 D39 -0.01906 0.00061 0.00000 -0.01380 -0.01352 -0.03259 D40 -1.90878 -0.00005 0.00000 0.09219 0.09219 -1.81659 Item Value Threshold Converged? Maximum Force 0.014364 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.151963 0.001800 NO RMS Displacement 0.049750 0.001200 NO Predicted change in Energy= 1.854277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049093 0.808363 0.015365 2 6 0 0.383831 0.103883 -1.107993 3 6 0 0.830757 -1.307319 -0.946353 4 6 0 0.150713 -2.061797 0.139596 5 6 0 -0.852136 -1.289675 0.905485 6 6 0 -0.698336 0.084050 1.033094 7 1 0 2.270481 -1.259773 -2.523423 8 1 0 -0.036218 1.892381 0.031612 9 1 0 0.694412 0.626453 -2.014559 10 6 0 1.788750 -1.816546 -1.732418 11 6 0 0.424981 -3.341364 0.433654 12 1 0 -1.435984 -1.849657 1.636279 13 1 0 -1.184649 0.621403 1.848012 14 1 0 -0.071710 -3.887985 1.221592 15 1 0 2.158650 -2.828822 -1.640349 16 1 0 1.155743 -3.934083 -0.095468 17 16 0 -2.200862 -1.251564 -0.969419 18 8 0 -1.324715 -0.354111 -1.741813 19 8 0 -2.529566 -2.625180 -1.170775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394865 0.000000 3 C 2.484985 1.489080 0.000000 4 C 2.879787 2.510177 1.486937 0.000000 5 C 2.416393 2.742938 2.502348 1.479345 0.000000 6 C 1.407806 2.399111 2.862211 2.474648 1.388186 7 H 4.012861 2.724417 2.135934 3.496903 4.637784 8 H 1.084216 2.161913 3.456319 3.960066 3.399244 9 H 2.169443 1.091514 2.213397 3.487503 3.819688 10 C 3.650008 2.460030 1.339761 2.499550 3.769668 11 C 4.197612 3.774664 2.491268 1.341263 2.462331 12 H 3.408210 3.828717 3.478827 2.191500 1.090192 13 H 2.164032 3.386136 3.948456 3.449846 2.156651 14 H 4.848832 4.644296 3.489165 2.134280 2.731337 15 H 4.565592 3.469026 2.135393 2.790761 4.232620 16 H 4.894354 4.233936 2.780200 2.137942 3.467907 17 S 3.137389 2.921828 3.032220 2.723287 2.309930 18 O 2.462972 1.878993 2.487453 2.938159 2.847244 19 O 4.398738 3.992444 3.616476 3.036176 2.984661 6 7 8 9 10 6 C 0.000000 7 H 4.823749 0.000000 8 H 2.170582 4.667456 0.000000 9 H 3.394428 2.510136 2.514599 0.000000 10 C 4.176831 1.080625 4.494268 2.691732 0.000000 11 C 3.654399 4.059951 5.269386 4.670108 2.979397 12 H 2.155732 5.602586 4.305479 4.898809 4.663489 13 H 1.090568 5.881003 2.496715 4.295387 5.253967 14 H 4.025575 5.139892 5.901690 5.607117 4.059353 15 H 4.877961 1.803951 5.468333 3.771333 1.081669 16 H 4.566909 3.780150 5.948496 4.969328 2.750321 17 S 2.837518 4.733699 3.946155 3.605812 4.101021 18 O 2.878272 3.789006 3.138788 2.261144 3.439835 19 O 3.943396 5.170536 5.298196 4.656085 4.429129 11 12 13 14 15 11 C 0.000000 12 H 2.671083 0.000000 13 H 4.504979 2.492817 0.000000 14 H 1.079973 2.487567 4.686749 0.000000 15 H 2.751327 4.961497 5.937202 3.779820 0.000000 16 H 1.079491 3.749778 5.477865 1.800948 2.148041 17 S 3.637434 2.780722 3.532508 4.035410 4.684360 18 O 4.088737 3.696018 3.722646 4.779127 4.274145 19 O 3.437508 3.110773 4.632729 3.655018 4.716072 16 17 18 19 16 H 0.000000 17 S 4.384803 0.000000 18 O 4.656106 1.472973 0.000000 19 O 4.055985 1.426678 2.633535 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 -0.377887 -2.056306 0.578903 2 6 0 -0.863748 -1.394376 -0.548677 3 6 0 -1.409908 -0.017375 -0.397233 4 6 0 -0.782007 0.793204 0.679653 5 6 0 0.275985 0.101433 1.448139 6 6 0 0.221226 -1.278609 1.587947 7 1 0 -2.847694 -0.181430 -1.968242 8 1 0 -0.313163 -3.138289 0.604359 9 1 0 -1.139129 -1.945681 -1.449583 10 6 0 -2.404425 0.415215 -1.183846 11 6 0 -1.146106 2.052407 0.963953 12 1 0 0.820683 0.708053 2.171903 13 1 0 0.747379 -1.772714 2.405481 14 1 0 -0.687200 2.639969 1.745309 15 1 0 -2.845459 1.399227 -1.098898 16 1 0 -1.919107 2.586750 0.432683 17 16 0 1.617846 0.143499 -0.431600 18 8 0 0.805594 -0.820971 -1.192975 19 8 0 1.846828 1.535291 -0.645830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968165 1.1081365 0.9408111 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9867934445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 0.006673 -0.002518 -0.035889 Ang= 4.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.941458004473E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003049770 0.001491075 0.004676727 2 6 -0.001745725 -0.002897982 -0.003987990 3 6 0.000861348 -0.000730138 -0.000410504 4 6 0.000700800 -0.000463131 0.000107286 5 6 -0.002202319 -0.003766625 -0.001842383 6 6 0.000842979 0.004913223 -0.001357558 7 1 0.000002650 0.000001820 0.000012537 8 1 0.000308332 0.000043345 0.000283063 9 1 0.000561989 0.000327023 -0.000162517 10 6 -0.000130169 0.000024820 0.000163415 11 6 0.000003141 0.000128600 -0.000115359 12 1 0.000079552 -0.000079507 0.000322945 13 1 0.000346436 -0.000008332 0.000135874 14 1 0.000013338 0.000016098 0.000005021 15 1 -0.000033704 -0.000014620 -0.000024657 16 1 -0.000052806 -0.000021214 -0.000045454 17 16 -0.001225426 -0.001737807 0.004487979 18 8 0.004800610 0.003400079 -0.002280672 19 8 -0.000081254 -0.000626726 0.000032248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913223 RMS 0.001766490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007095278 RMS 0.001352922 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05218 0.00187 0.00859 0.01073 0.01264 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02367 0.02871 0.03664 0.04214 0.04442 Eigenvalues --- 0.04582 0.06638 0.07829 0.08081 0.08537 Eigenvalues --- 0.08595 0.10159 0.10431 0.10681 0.10800 Eigenvalues --- 0.10904 0.13720 0.14551 0.14869 0.15685 Eigenvalues --- 0.17940 0.19191 0.26019 0.26382 0.26847 Eigenvalues --- 0.26902 0.27269 0.27932 0.27992 0.28055 Eigenvalues --- 0.30203 0.36872 0.37386 0.39239 0.45766 Eigenvalues --- 0.50316 0.57356 0.60947 0.72710 0.75620 Eigenvalues --- 0.77258 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 -0.76090 -0.21027 0.20271 -0.18121 0.18105 R18 D30 D11 D4 R2 1 0.17729 -0.16942 0.15803 -0.15655 -0.14031 RFO step: Lambda0=7.843924969D-04 Lambda=-4.73777641D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01739245 RMS(Int)= 0.00026519 Iteration 2 RMS(Cart)= 0.00037261 RMS(Int)= 0.00006369 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 0.00419 0.00000 -0.00534 -0.00535 2.63056 R2 2.66037 -0.00214 0.00000 0.00579 0.00580 2.66617 R3 2.04887 0.00005 0.00000 0.00042 0.00042 2.04930 R4 2.81395 0.00070 0.00000 -0.00280 -0.00281 2.81115 R5 2.06266 0.00045 0.00000 0.00057 0.00057 2.06323 R6 3.55078 -0.00418 0.00000 0.08953 0.08953 3.64031 R7 2.80990 -0.00013 0.00000 0.00017 0.00016 2.81007 R8 2.53178 -0.00021 0.00000 0.00042 0.00042 2.53220 R9 2.79556 0.00069 0.00000 0.00005 0.00006 2.79562 R10 2.53462 -0.00016 0.00000 0.00023 0.00023 2.53484 R11 2.62329 0.00422 0.00000 -0.00316 -0.00315 2.62014 R12 2.06016 0.00021 0.00000 0.00050 0.00050 2.06067 R13 2.06087 -0.00006 0.00000 -0.00032 -0.00032 2.06056 R14 2.04209 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R15 2.04406 0.00000 0.00000 -0.00027 -0.00027 2.04378 R16 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R17 2.03994 0.00000 0.00000 0.00025 0.00025 2.04020 R18 2.78352 0.00459 0.00000 -0.00482 -0.00482 2.77869 R19 2.69603 0.00062 0.00000 -0.00106 -0.00106 2.69497 A1 2.05498 -0.00090 0.00000 0.00438 0.00418 2.05916 A2 2.10987 0.00066 0.00000 0.00198 0.00203 2.11190 A3 2.10487 0.00021 0.00000 -0.00397 -0.00392 2.10095 A4 2.07644 0.00086 0.00000 0.01124 0.01095 2.08739 A5 2.11228 -0.00006 0.00000 -0.00072 -0.00077 2.11151 A6 1.68358 -0.00197 0.00000 -0.01036 -0.01025 1.67333 A7 2.04707 -0.00064 0.00000 -0.00187 -0.00194 2.04514 A8 1.64941 -0.00061 0.00000 -0.01952 -0.01944 1.62997 A9 1.66620 0.00210 0.00000 0.00321 0.00317 1.66937 A10 2.00741 -0.00022 0.00000 0.00312 0.00296 2.01037 A11 2.10730 0.00020 0.00000 -0.00065 -0.00056 2.10673 A12 2.16840 0.00003 0.00000 -0.00249 -0.00241 2.16599 A13 2.00789 0.00000 0.00000 0.00433 0.00419 2.01208 A14 2.15395 -0.00011 0.00000 -0.00140 -0.00133 2.15262 A15 2.12121 0.00011 0.00000 -0.00293 -0.00286 2.11835 A16 2.08172 0.00017 0.00000 0.00716 0.00693 2.08865 A17 2.02862 -0.00011 0.00000 0.00054 0.00050 2.02912 A18 2.10136 -0.00019 0.00000 0.00144 0.00140 2.10276 A19 2.08722 0.00003 0.00000 0.00274 0.00258 2.08981 A20 2.08557 -0.00006 0.00000 -0.00264 -0.00258 2.08299 A21 2.10236 0.00003 0.00000 0.00098 0.00104 2.10340 A22 2.15604 0.00000 0.00000 -0.00052 -0.00052 2.15552 A23 2.15351 0.00000 0.00000 0.00060 0.00060 2.15411 A24 1.97364 0.00001 0.00000 -0.00008 -0.00008 1.97356 A25 2.15169 -0.00001 0.00000 0.00029 0.00029 2.15198 A26 2.15889 0.00001 0.00000 -0.00013 -0.00013 2.15877 A27 1.97256 0.00000 0.00000 -0.00016 -0.00016 1.97240 A28 2.27793 0.00016 0.00000 0.00425 0.00425 2.28218 A29 2.10887 -0.00710 0.00000 -0.01569 -0.01569 2.09319 D1 -0.56704 0.00007 0.00000 0.03879 0.03887 -0.52818 D2 2.90919 -0.00036 0.00000 0.00950 0.00951 2.91870 D3 1.15741 -0.00160 0.00000 0.01240 0.01238 1.16979 D4 2.74905 0.00026 0.00000 0.02384 0.02389 2.77294 D5 -0.05790 -0.00018 0.00000 -0.00545 -0.00547 -0.06337 D6 -1.80969 -0.00142 0.00000 -0.00255 -0.00260 -1.81229 D7 0.02996 -0.00022 0.00000 -0.00759 -0.00757 0.02239 D8 -2.97642 -0.00021 0.00000 -0.01673 -0.01671 -2.99313 D9 2.99758 -0.00036 0.00000 0.00794 0.00793 3.00550 D10 -0.00881 -0.00034 0.00000 -0.00120 -0.00121 -0.01002 D11 0.54319 -0.00010 0.00000 -0.03447 -0.03455 0.50864 D12 -2.58597 -0.00043 0.00000 -0.03320 -0.03327 -2.61924 D13 -2.92064 0.00042 0.00000 -0.00617 -0.00619 -2.92683 D14 0.23339 0.00008 0.00000 -0.00490 -0.00491 0.22847 D15 -1.20114 0.00238 0.00000 -0.01323 -0.01318 -1.21432 D16 1.95289 0.00204 0.00000 -0.01196 -0.01191 1.94099 D17 -1.13926 0.00055 0.00000 0.02628 0.02625 -1.11301 D18 0.95271 0.00101 0.00000 0.03268 0.03271 0.98542 D19 3.01227 0.00056 0.00000 0.02830 0.02831 3.04058 D20 -0.01425 0.00053 0.00000 0.00085 0.00084 -0.01341 D21 -3.13868 0.00008 0.00000 0.00108 0.00109 -3.13759 D22 3.11441 0.00088 0.00000 -0.00045 -0.00046 3.11395 D23 -0.01002 0.00043 0.00000 -0.00022 -0.00022 -0.01024 D24 -0.02169 0.00019 0.00000 -0.00100 -0.00101 -0.02270 D25 3.12098 0.00022 0.00000 0.00029 0.00029 3.12127 D26 3.13353 -0.00017 0.00000 0.00034 0.00035 3.13388 D27 -0.00698 -0.00014 0.00000 0.00164 0.00164 -0.00534 D28 -0.50236 -0.00050 0.00000 0.03026 0.03028 -0.47208 D29 3.03443 -0.00012 0.00000 0.00591 0.00592 3.04035 D30 2.62242 -0.00007 0.00000 0.03005 0.03006 2.65248 D31 -0.12397 0.00031 0.00000 0.00570 0.00570 -0.11827 D32 -3.13932 0.00022 0.00000 0.00016 0.00015 -3.13917 D33 -0.00781 0.00018 0.00000 -0.00027 -0.00027 -0.00808 D34 0.02052 -0.00025 0.00000 0.00033 0.00034 0.02086 D35 -3.13116 -0.00030 0.00000 -0.00009 -0.00008 -3.13124 D36 0.51589 0.00026 0.00000 -0.02843 -0.02846 0.48743 D37 -2.76224 0.00024 0.00000 -0.01948 -0.01949 -2.78173 D38 -3.03764 -0.00011 0.00000 -0.00318 -0.00318 -3.04083 D39 -0.03259 -0.00013 0.00000 0.00577 0.00578 -0.02680 D40 -1.81659 0.00025 0.00000 -0.03126 -0.03126 -1.84785 Item Value Threshold Converged? Maximum Force 0.007095 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.061233 0.001800 NO RMS Displacement 0.017385 0.001200 NO Predicted change in Energy= 1.596024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057708 0.812945 0.011163 2 6 0 0.406885 0.110929 -1.097478 3 6 0 0.839999 -1.303778 -0.942718 4 6 0 0.157126 -2.059753 0.140530 5 6 0 -0.839531 -1.289950 0.916826 6 6 0 -0.707146 0.085521 1.030796 7 1 0 2.277869 -1.261622 -2.521495 8 1 0 -0.058099 1.897288 0.025727 9 1 0 0.726815 0.634464 -2.000592 10 6 0 1.792717 -1.817992 -1.732319 11 6 0 0.424347 -3.343020 0.425351 12 1 0 -1.419679 -1.852340 1.649114 13 1 0 -1.201898 0.624264 1.839465 14 1 0 -0.073549 -3.892164 1.210871 15 1 0 2.153567 -2.833901 -1.646243 16 1 0 1.149994 -3.936691 -0.109983 17 16 0 -2.207266 -1.249102 -0.970193 18 8 0 -1.332998 -0.375120 -1.766401 19 8 0 -2.556397 -2.621320 -1.140302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392033 0.000000 3 C 2.489234 1.487594 0.000000 4 C 2.883623 2.511355 1.487023 0.000000 5 C 2.419430 2.751988 2.505777 1.479377 0.000000 6 C 1.410874 2.402344 2.866804 2.478253 1.386520 7 H 4.021579 2.722554 2.135833 3.495846 4.641232 8 H 1.084441 2.160758 3.462844 3.964552 3.400467 9 H 2.166677 1.091814 2.211038 3.488230 3.829901 10 C 3.658638 2.458514 1.339984 2.498233 3.771675 11 C 4.204280 3.774795 2.490560 1.341382 2.460494 12 H 3.411978 3.838558 3.482048 2.192068 1.090458 13 H 2.165054 3.387821 3.953130 3.455036 2.155641 14 H 4.855677 4.645864 3.488876 2.134613 2.728499 15 H 4.575612 3.467574 2.135810 2.788842 4.232227 16 H 4.902271 4.232091 2.778808 2.138093 3.466668 17 S 3.136191 2.949521 3.047880 2.735180 2.330925 18 O 2.489497 1.926368 2.502554 2.948702 2.877522 19 O 4.400397 4.030888 3.648350 3.052719 2.991981 6 7 8 9 10 6 C 0.000000 7 H 4.831549 0.000000 8 H 2.171157 4.682285 0.000000 9 H 3.398072 2.504446 2.513321 0.000000 10 C 4.184194 1.080610 4.507721 2.687500 0.000000 11 C 3.660838 4.056065 5.277620 4.668733 2.975515 12 H 2.155302 5.604890 4.306854 4.910396 4.664200 13 H 1.090399 5.889254 2.493694 4.297218 5.262127 14 H 4.031855 5.136095 5.909531 5.607534 4.055552 15 H 4.886025 1.803768 5.483713 3.767060 1.081524 16 H 4.574772 3.774055 5.959297 4.964770 2.744805 17 S 2.834702 4.745854 3.938343 3.635709 4.111488 18 O 2.903135 3.793997 3.162424 2.305848 3.442838 19 O 3.931970 5.208320 5.293291 4.703160 4.462131 11 12 13 14 15 11 C 0.000000 12 H 2.668362 0.000000 13 H 4.514835 2.493437 0.000000 14 H 1.080047 2.482943 4.697491 0.000000 15 H 2.746071 4.958924 5.947118 3.773999 0.000000 16 H 1.079626 3.747287 5.489449 1.801026 2.140888 17 S 3.641075 2.800885 3.523414 4.036777 4.688870 18 O 4.086621 3.722289 3.744093 4.777024 4.268042 19 O 3.443393 3.108746 4.609501 3.647958 4.741828 16 17 18 19 16 H 0.000000 17 S 4.385692 0.000000 18 O 4.646909 1.470420 0.000000 19 O 4.065599 1.426118 2.633271 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 -0.395266 -2.053221 0.583380 2 6 0 -0.907557 -1.393875 -0.530432 3 6 0 -1.422029 -0.005157 -0.390006 4 6 0 -0.777678 0.803339 0.678818 5 6 0 0.267553 0.103307 1.457280 6 6 0 0.216969 -1.275997 1.589191 7 1 0 -2.865245 -0.151744 -1.957622 8 1 0 -0.331063 -3.135398 0.611333 9 1 0 -1.202079 -1.946758 -1.424656 10 6 0 -2.408466 0.442156 -1.178935 11 6 0 -1.117972 2.072246 0.949708 12 1 0 0.818436 0.708063 2.178320 13 1 0 0.747808 -1.774422 2.400827 14 1 0 -0.648071 2.659634 1.724736 15 1 0 -2.827817 1.436158 -1.102785 16 1 0 -1.880739 2.615440 0.412384 17 16 0 1.622938 0.118708 -0.439006 18 8 0 0.796341 -0.815151 -1.217968 19 8 0 1.889712 1.506765 -0.628590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962740 1.0989095 0.9348540 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4461355600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000872 -0.000852 0.006627 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952985972810E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322083 -0.000232850 -0.000725612 2 6 0.000907490 0.000460001 0.000718402 3 6 -0.000334567 0.000154325 0.000069485 4 6 -0.000132089 0.000071742 -0.000104896 5 6 0.000452951 0.000524825 0.000441962 6 6 -0.000100577 -0.000562034 0.000268089 7 1 -0.000000043 -0.000000593 -0.000007164 8 1 -0.000107217 0.000003307 -0.000076215 9 1 -0.000209558 -0.000081413 0.000017392 10 6 0.000002943 -0.000011610 -0.000064533 11 6 -0.000027775 -0.000034383 -0.000012870 12 1 -0.000030653 -0.000006273 -0.000046819 13 1 -0.000080003 0.000032971 -0.000040325 14 1 -0.000005818 -0.000004478 -0.000003020 15 1 0.000008213 -0.000000271 0.000005859 16 1 0.000006755 0.000001519 0.000007865 17 16 0.000210517 -0.000016697 -0.000600784 18 8 -0.000762644 -0.000347793 0.000253498 19 8 -0.000120009 0.000049705 -0.000100315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907490 RMS 0.000289289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501579 RMS 0.000251641 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06472 0.00183 0.00960 0.01079 0.01315 Eigenvalues --- 0.01690 0.01824 0.01931 0.01988 0.02120 Eigenvalues --- 0.02399 0.02886 0.03709 0.04202 0.04442 Eigenvalues --- 0.04580 0.06665 0.07845 0.08094 0.08538 Eigenvalues --- 0.08596 0.10177 0.10444 0.10683 0.10803 Eigenvalues --- 0.10912 0.13736 0.14584 0.14870 0.15699 Eigenvalues --- 0.17943 0.19288 0.26021 0.26388 0.26847 Eigenvalues --- 0.26903 0.27273 0.27932 0.27998 0.28059 Eigenvalues --- 0.30608 0.36900 0.37400 0.39248 0.45771 Eigenvalues --- 0.50318 0.57385 0.60994 0.72693 0.75620 Eigenvalues --- 0.77256 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.75536 -0.20764 0.19869 -0.18693 0.18176 D37 D30 D11 D4 R2 1 0.17605 -0.16940 0.16277 -0.15558 -0.14331 RFO step: Lambda0=2.657195071D-05 Lambda=-1.61990538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427072 RMS(Int)= 0.00001649 Iteration 2 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63056 -0.00055 0.00000 0.00162 0.00162 2.63218 R2 2.66617 0.00027 0.00000 -0.00167 -0.00167 2.66450 R3 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04927 R4 2.81115 -0.00023 0.00000 0.00023 0.00023 2.81137 R5 2.06323 -0.00011 0.00000 -0.00015 -0.00015 2.06308 R6 3.64031 0.00084 0.00000 -0.01667 -0.01667 3.62364 R7 2.81007 0.00005 0.00000 -0.00006 -0.00006 2.81001 R8 2.53220 0.00005 0.00000 -0.00002 -0.00002 2.53219 R9 2.79562 -0.00003 0.00000 0.00009 0.00009 2.79571 R10 2.53484 0.00003 0.00000 -0.00001 -0.00001 2.53483 R11 2.62014 -0.00053 0.00000 0.00137 0.00137 2.62151 R12 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R13 2.06056 0.00002 0.00000 0.00004 0.00004 2.06059 R14 2.04206 0.00000 0.00000 0.00003 0.00003 2.04209 R15 2.04378 0.00000 0.00000 0.00007 0.00007 2.04386 R16 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R17 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R18 2.77869 -0.00045 0.00000 0.00204 0.00204 2.78073 R19 2.69497 -0.00001 0.00000 0.00035 0.00035 2.69533 A1 2.05916 0.00023 0.00000 -0.00048 -0.00048 2.05868 A2 2.11190 -0.00014 0.00000 -0.00071 -0.00071 2.11119 A3 2.10095 -0.00008 0.00000 0.00087 0.00087 2.10182 A4 2.08739 -0.00008 0.00000 -0.00087 -0.00087 2.08651 A5 2.11151 -0.00009 0.00000 -0.00024 -0.00024 2.11127 A6 1.67333 0.00043 0.00000 -0.00020 -0.00020 1.67313 A7 2.04514 0.00018 0.00000 0.00059 0.00059 2.04573 A8 1.62997 -0.00007 0.00000 0.00268 0.00268 1.63265 A9 1.66937 -0.00041 0.00000 -0.00069 -0.00069 1.66868 A10 2.01037 0.00001 0.00000 -0.00037 -0.00037 2.01000 A11 2.10673 -0.00003 0.00000 0.00004 0.00004 2.10678 A12 2.16599 0.00002 0.00000 0.00034 0.00034 2.16634 A13 2.01208 0.00003 0.00000 -0.00063 -0.00064 2.01144 A14 2.15262 0.00000 0.00000 0.00013 0.00013 2.15275 A15 2.11835 -0.00003 0.00000 0.00052 0.00052 2.11887 A16 2.08865 0.00002 0.00000 -0.00080 -0.00080 2.08785 A17 2.02912 0.00000 0.00000 -0.00013 -0.00013 2.02899 A18 2.10276 0.00003 0.00000 -0.00063 -0.00064 2.10212 A19 2.08981 -0.00011 0.00000 -0.00050 -0.00050 2.08930 A20 2.08299 0.00004 0.00000 0.00060 0.00060 2.08359 A21 2.10340 0.00007 0.00000 -0.00029 -0.00029 2.10311 A22 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 A23 2.15411 0.00000 0.00000 -0.00010 -0.00010 2.15400 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A26 2.15877 0.00000 0.00000 0.00006 0.00006 2.15883 A27 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A28 2.28218 -0.00003 0.00000 -0.00107 -0.00107 2.28111 A29 2.09319 0.00150 0.00000 0.00252 0.00252 2.09571 D1 -0.52818 0.00011 0.00000 -0.00374 -0.00374 -0.53191 D2 2.91870 0.00003 0.00000 -0.00188 -0.00188 2.91682 D3 1.16979 0.00026 0.00000 -0.00089 -0.00089 1.16890 D4 2.77294 0.00006 0.00000 -0.00156 -0.00156 2.77138 D5 -0.06337 -0.00002 0.00000 0.00030 0.00030 -0.06308 D6 -1.81229 0.00022 0.00000 0.00129 0.00129 -1.81100 D7 0.02239 -0.00003 0.00000 -0.00001 -0.00001 0.02238 D8 -2.99313 -0.00001 0.00000 0.00172 0.00172 -2.99141 D9 3.00550 0.00001 0.00000 -0.00232 -0.00232 3.00318 D10 -0.01002 0.00004 0.00000 -0.00059 -0.00059 -0.01061 D11 0.50864 -0.00007 0.00000 0.00300 0.00300 0.51164 D12 -2.61924 -0.00001 0.00000 0.00153 0.00153 -2.61771 D13 -2.92683 -0.00003 0.00000 0.00109 0.00108 -2.92575 D14 0.22847 0.00002 0.00000 -0.00039 -0.00039 0.22809 D15 -1.21432 -0.00052 0.00000 0.00180 0.00180 -1.21252 D16 1.94099 -0.00046 0.00000 0.00033 0.00033 1.94131 D17 -1.11301 -0.00032 0.00000 -0.00967 -0.00967 -1.12268 D18 0.98542 -0.00035 0.00000 -0.01017 -0.01017 0.97525 D19 3.04058 -0.00023 0.00000 -0.00927 -0.00927 3.03131 D20 -0.01341 -0.00013 0.00000 0.00115 0.00115 -0.01225 D21 -3.13759 -0.00004 0.00000 0.00006 0.00006 -3.13753 D22 3.11395 -0.00019 0.00000 0.00268 0.00268 3.11663 D23 -0.01024 -0.00010 0.00000 0.00158 0.00158 -0.00865 D24 -0.02270 -0.00004 0.00000 0.00116 0.00116 -0.02154 D25 3.12127 -0.00004 0.00000 0.00091 0.00091 3.12218 D26 3.13388 0.00003 0.00000 -0.00044 -0.00044 3.13344 D27 -0.00534 0.00002 0.00000 -0.00069 -0.00069 -0.00602 D28 -0.47208 0.00018 0.00000 -0.00490 -0.00490 -0.47697 D29 3.04035 0.00002 0.00000 -0.00034 -0.00034 3.04001 D30 2.65248 0.00009 0.00000 -0.00383 -0.00383 2.64865 D31 -0.11827 -0.00006 0.00000 0.00073 0.00073 -0.11755 D32 -3.13917 -0.00004 0.00000 0.00028 0.00028 -3.13889 D33 -0.00808 -0.00004 0.00000 0.00048 0.00048 -0.00760 D34 0.02086 0.00005 0.00000 -0.00086 -0.00086 0.01999 D35 -3.13124 0.00005 0.00000 -0.00067 -0.00067 -3.13191 D36 0.48743 -0.00012 0.00000 0.00447 0.00446 0.49190 D37 -2.78173 -0.00015 0.00000 0.00278 0.00278 -2.77895 D38 -3.04083 0.00004 0.00000 -0.00018 -0.00018 -3.04100 D39 -0.02680 0.00001 0.00000 -0.00186 -0.00186 -0.02866 D40 -1.84785 -0.00033 0.00000 0.00254 0.00254 -1.84531 Item Value Threshold Converged? Maximum Force 0.001502 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.022922 0.001800 NO RMS Displacement 0.004274 0.001200 NO Predicted change in Energy= 5.191954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056927 0.813145 0.012545 2 6 0 0.404350 0.110274 -1.098011 3 6 0 0.838517 -1.304173 -0.942673 4 6 0 0.156364 -2.059557 0.141398 5 6 0 -0.841309 -1.289205 0.915934 6 6 0 -0.705923 0.086544 1.031824 7 1 0 2.274240 -1.262643 -2.523492 8 1 0 -0.056206 1.897487 0.026309 9 1 0 0.722312 0.633707 -2.001783 10 6 0 1.790023 -1.818710 -1.733509 11 6 0 0.424165 -3.342450 0.427323 12 1 0 -1.421422 -1.850958 1.648702 13 1 0 -1.199736 0.624997 1.841287 14 1 0 -0.073490 -3.891102 1.213321 15 1 0 2.150893 -2.834662 -1.647525 16 1 0 1.150169 -3.936242 -0.107345 17 16 0 -2.202422 -1.253059 -0.969719 18 8 0 -1.329992 -0.370123 -1.760034 19 8 0 -2.548557 -2.624610 -1.152432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392889 0.000000 3 C 2.489438 1.487714 0.000000 4 C 2.883489 2.511134 1.486992 0.000000 5 C 2.418934 2.750669 2.505286 1.479426 0.000000 6 C 1.409991 2.401971 2.866710 2.478335 1.387243 7 H 4.021781 2.722754 2.135887 3.496013 4.640798 8 H 1.084429 2.161097 3.462670 3.964420 3.400415 9 H 2.167240 1.091735 2.211470 3.488150 3.828260 10 C 3.658769 2.458643 1.339975 2.498424 3.771449 11 C 4.203863 3.774697 2.490612 1.341375 2.460890 12 H 3.411202 3.837226 3.481598 2.192006 1.090434 13 H 2.164650 3.387846 3.953050 3.454773 2.156134 14 H 4.855109 4.645600 3.488877 2.134575 2.729076 15 H 4.575675 3.467712 2.135777 2.789118 4.232379 16 H 4.901850 4.232252 2.778972 2.138099 3.466971 17 S 3.136430 2.944553 3.041489 2.729266 2.325859 18 O 2.482509 1.917549 2.498591 2.945994 2.871293 19 O 4.402675 4.025197 3.641404 3.051210 2.996021 6 7 8 9 10 6 C 0.000000 7 H 4.831351 0.000000 8 H 2.170877 4.681761 0.000000 9 H 3.397354 2.505356 2.513243 0.000000 10 C 4.184113 1.080625 4.507287 2.688183 0.000000 11 C 3.660672 4.056561 5.277168 4.668969 2.975995 12 H 2.155549 5.604573 4.306601 4.908686 4.664094 13 H 1.090419 5.889227 2.494200 4.296921 5.262084 14 H 4.031697 5.136575 5.909066 5.607503 4.056019 15 H 4.886078 1.803822 5.483269 3.767748 1.081563 16 H 4.574449 3.774842 5.958657 4.965521 2.745499 17 S 2.835528 4.738650 3.940083 3.630305 4.104016 18 O 2.896976 3.790772 3.155250 2.297405 3.440000 19 O 3.939115 5.195588 5.296282 4.694317 4.450888 11 12 13 14 15 11 C 0.000000 12 H 2.668803 0.000000 13 H 4.514087 2.493308 0.000000 14 H 1.080033 2.483680 4.696586 0.000000 15 H 2.746713 4.959257 5.947080 3.774703 0.000000 16 H 1.079602 3.747691 5.488544 1.800981 2.141748 17 S 3.635415 2.797065 3.526220 4.032033 4.681051 18 O 4.086114 3.717621 3.738547 4.776707 4.266518 19 O 3.442092 3.116941 4.619699 3.650582 4.730124 16 17 18 19 16 H 0.000000 17 S 4.379843 0.000000 18 O 4.647557 1.471498 0.000000 19 O 4.061177 1.426305 2.633779 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 -0.395580 -2.056365 0.575522 2 6 0 -0.903551 -1.390957 -0.537733 3 6 0 -1.418943 -0.003106 -0.390994 4 6 0 -0.776057 0.799898 0.682797 5 6 0 0.269422 0.095731 1.457279 6 6 0 0.215525 -1.284572 1.584958 7 1 0 -2.858738 -0.141745 -1.962549 8 1 0 -0.332699 -3.138738 0.597928 9 1 0 -1.195440 -1.939600 -1.435329 10 6 0 -2.403441 0.448261 -1.180021 11 6 0 -1.116921 2.067250 0.960139 12 1 0 0.819791 0.696550 2.181957 13 1 0 0.744630 -1.786449 2.395624 14 1 0 -0.647798 2.650606 1.738656 15 1 0 -2.822713 1.442027 -1.099911 16 1 0 -1.879493 2.613062 0.425244 17 16 0 1.619565 0.123642 -0.436384 18 8 0 0.795875 -0.815388 -1.214244 19 8 0 1.883712 1.511535 -0.632149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950630 1.1018193 0.9366551 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5544734023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001902 0.000062 -0.000168 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953569850088E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008711 -0.000007290 0.000049963 2 6 -0.000007900 0.000006277 -0.000046878 3 6 -0.000012020 0.000015580 0.000018949 4 6 0.000024133 -0.000007448 0.000004045 5 6 -0.000001528 -0.000087715 -0.000038580 6 6 -0.000002866 0.000048933 -0.000005238 7 1 0.000000424 0.000000346 -0.000000579 8 1 -0.000008992 0.000003569 -0.000004304 9 1 -0.000006920 -0.000004739 0.000003991 10 6 -0.000001259 -0.000002131 -0.000001732 11 6 -0.000003650 -0.000004033 -0.000004635 12 1 -0.000002148 0.000002111 0.000001099 13 1 -0.000006156 0.000002282 -0.000003964 14 1 0.000001321 0.000000077 0.000000156 15 1 0.000000100 -0.000001118 -0.000000144 16 1 -0.000001014 -0.000000669 -0.000000318 17 16 -0.000112100 0.000037776 0.000016551 18 8 0.000083937 -0.000007819 -0.000032272 19 8 0.000047928 0.000006009 0.000043891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112100 RMS 0.000028081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123526 RMS 0.000030130 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06692 0.00173 0.01005 0.01088 0.01344 Eigenvalues --- 0.01686 0.01816 0.01928 0.01986 0.02130 Eigenvalues --- 0.02396 0.02889 0.03988 0.04303 0.04459 Eigenvalues --- 0.04578 0.06684 0.07851 0.08121 0.08538 Eigenvalues --- 0.08596 0.10192 0.10442 0.10683 0.10804 Eigenvalues --- 0.10911 0.13739 0.14609 0.14871 0.15711 Eigenvalues --- 0.17943 0.19575 0.26024 0.26389 0.26847 Eigenvalues --- 0.26903 0.27276 0.27933 0.28004 0.28064 Eigenvalues --- 0.30995 0.36928 0.37403 0.39267 0.45782 Eigenvalues --- 0.50317 0.57391 0.61119 0.72678 0.75619 Eigenvalues --- 0.77255 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.75998 -0.20419 0.19483 -0.18820 0.18076 D37 D30 D11 D4 R2 1 0.16658 -0.16511 0.16422 -0.14615 -0.14081 RFO step: Lambda0=6.987046507D-08 Lambda=-7.92863560D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114047 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00002 0.00000 -0.00010 -0.00010 2.63208 R2 2.66450 0.00001 0.00000 0.00012 0.00012 2.66462 R3 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81137 0.00001 0.00000 -0.00004 -0.00004 2.81133 R5 2.06308 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R6 3.62364 -0.00004 0.00000 0.00069 0.00069 3.62434 R7 2.81001 -0.00003 0.00000 -0.00004 -0.00004 2.80997 R8 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R9 2.79571 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62151 0.00008 0.00000 -0.00005 -0.00005 2.62146 R12 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78073 0.00004 0.00000 -0.00005 -0.00005 2.78068 R19 2.69533 -0.00002 0.00000 0.00000 0.00000 2.69532 A1 2.05868 -0.00003 0.00000 0.00000 0.00000 2.05869 A2 2.11119 0.00001 0.00000 0.00000 0.00000 2.11119 A3 2.10182 0.00002 0.00000 -0.00007 -0.00007 2.10174 A4 2.08651 0.00000 0.00000 -0.00009 -0.00009 2.08643 A5 2.11127 0.00004 0.00000 0.00016 0.00016 2.11143 A6 1.67313 -0.00006 0.00000 0.00023 0.00023 1.67336 A7 2.04573 -0.00003 0.00000 0.00003 0.00003 2.04576 A8 1.63265 0.00003 0.00000 -0.00017 -0.00017 1.63247 A9 1.66868 0.00002 0.00000 -0.00042 -0.00042 1.66826 A10 2.01000 0.00004 0.00000 0.00009 0.00009 2.01009 A11 2.10678 -0.00002 0.00000 -0.00005 -0.00005 2.10673 A12 2.16634 -0.00002 0.00000 -0.00004 -0.00004 2.16629 A13 2.01144 -0.00002 0.00000 -0.00003 -0.00003 2.01141 A14 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A15 2.11887 0.00001 0.00000 0.00000 0.00000 2.11888 A16 2.08785 0.00000 0.00000 0.00013 0.00013 2.08798 A17 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A18 2.10212 0.00000 0.00000 0.00004 0.00004 2.10216 A19 2.08930 0.00001 0.00000 0.00002 0.00002 2.08932 A20 2.08359 -0.00001 0.00000 -0.00007 -0.00007 2.08352 A21 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28111 0.00002 0.00000 0.00002 0.00002 2.28113 A29 2.09571 -0.00010 0.00000 0.00028 0.00028 2.09599 D1 -0.53191 0.00000 0.00000 -0.00004 -0.00004 -0.53195 D2 2.91682 -0.00001 0.00000 -0.00044 -0.00044 2.91638 D3 1.16890 0.00000 0.00000 -0.00012 -0.00012 1.16878 D4 2.77138 0.00001 0.00000 0.00044 0.00044 2.77182 D5 -0.06308 0.00001 0.00000 0.00003 0.00003 -0.06304 D6 -1.81100 0.00001 0.00000 0.00035 0.00035 -1.81065 D7 0.02238 0.00002 0.00000 0.00004 0.00004 0.02242 D8 -2.99141 0.00001 0.00000 0.00024 0.00024 -2.99117 D9 3.00318 0.00001 0.00000 -0.00043 -0.00043 3.00275 D10 -0.01061 0.00000 0.00000 -0.00023 -0.00023 -0.01084 D11 0.51164 0.00000 0.00000 0.00046 0.00046 0.51210 D12 -2.61771 -0.00001 0.00000 0.00044 0.00044 -2.61728 D13 -2.92575 0.00002 0.00000 0.00087 0.00087 -2.92488 D14 0.22809 0.00001 0.00000 0.00085 0.00085 0.22894 D15 -1.21252 0.00005 0.00000 0.00030 0.00030 -1.21222 D16 1.94131 0.00004 0.00000 0.00028 0.00028 1.94160 D17 -1.12268 0.00010 0.00000 0.00237 0.00237 -1.12031 D18 0.97525 0.00010 0.00000 0.00228 0.00228 0.97754 D19 3.03131 0.00007 0.00000 0.00224 0.00224 3.03356 D20 -0.01225 0.00002 0.00000 -0.00078 -0.00078 -0.01303 D21 -3.13753 0.00000 0.00000 -0.00095 -0.00095 -3.13849 D22 3.11663 0.00003 0.00000 -0.00076 -0.00076 3.11587 D23 -0.00865 0.00001 0.00000 -0.00093 -0.00093 -0.00959 D24 -0.02154 0.00000 0.00000 -0.00003 -0.00003 -0.02157 D25 3.12218 0.00001 0.00000 -0.00006 -0.00006 3.12212 D26 3.13344 0.00000 0.00000 -0.00005 -0.00005 3.13339 D27 -0.00602 0.00000 0.00000 -0.00008 -0.00008 -0.00611 D28 -0.47697 -0.00001 0.00000 0.00076 0.00076 -0.47621 D29 3.04001 -0.00001 0.00000 0.00024 0.00024 3.04025 D30 2.64865 0.00001 0.00000 0.00094 0.00093 2.64959 D31 -0.11755 0.00001 0.00000 0.00042 0.00042 -0.11713 D32 -3.13889 0.00001 0.00000 0.00010 0.00010 -3.13879 D33 -0.00760 0.00001 0.00000 0.00006 0.00006 -0.00755 D34 0.01999 -0.00001 0.00000 -0.00009 -0.00009 0.01990 D35 -3.13191 -0.00001 0.00000 -0.00013 -0.00013 -3.13204 D36 0.49190 0.00000 0.00000 -0.00037 -0.00037 0.49153 D37 -2.77895 0.00000 0.00000 -0.00058 -0.00058 -2.77953 D38 -3.04100 0.00000 0.00000 0.00017 0.00017 -3.04084 D39 -0.02866 0.00000 0.00000 -0.00005 -0.00005 -0.02871 D40 -1.84531 0.00012 0.00000 0.00133 0.00133 -1.84398 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007203 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-3.614966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056972 0.813080 0.012233 2 6 0 0.404496 0.110234 -1.098192 3 6 0 0.838929 -1.304078 -0.942577 4 6 0 0.156496 -2.059688 0.141129 5 6 0 -0.841026 -1.289353 0.915835 6 6 0 -0.705932 0.086411 1.031575 7 1 0 2.275386 -1.262179 -2.522731 8 1 0 -0.056861 1.897433 0.025742 9 1 0 0.722067 0.633469 -2.002187 10 6 0 1.790963 -1.818360 -1.732958 11 6 0 0.423777 -3.342818 0.426488 12 1 0 -1.421212 -1.851156 1.648517 13 1 0 -1.200073 0.624914 1.840811 14 1 0 -0.074175 -3.891636 1.212183 15 1 0 2.152114 -2.834191 -1.646754 16 1 0 1.149580 -3.936651 -0.108405 17 16 0 -2.203540 -1.251796 -0.969333 18 8 0 -1.329847 -0.371040 -1.760637 19 8 0 -2.549122 -2.623937 -1.148620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392835 0.000000 3 C 2.489309 1.487692 0.000000 4 C 2.883571 2.511172 1.486971 0.000000 5 C 2.418980 2.750722 2.505227 1.479404 0.000000 6 C 1.410055 2.401984 2.866589 2.478390 1.387217 7 H 4.021522 2.722693 2.135895 3.495979 4.640743 8 H 1.084437 2.161055 3.462623 3.964549 3.400409 9 H 2.167267 1.091711 2.211452 3.488090 3.828231 10 C 3.658556 2.458595 1.339984 2.498385 3.771382 11 C 4.204071 3.774730 2.490612 1.341376 2.460875 12 H 3.411265 3.837274 3.481566 2.192000 1.090441 13 H 2.164667 3.387813 3.952947 3.454893 2.156133 14 H 4.855362 4.645635 3.488869 2.134572 2.729059 15 H 4.575466 3.467668 2.135782 2.789063 4.232290 16 H 4.902068 4.232270 2.778990 2.138100 3.466954 17 S 3.136071 2.945095 3.043036 2.730492 2.326309 18 O 2.483026 1.917917 2.498674 2.945754 2.871540 19 O 4.401305 4.025183 3.641892 3.049951 2.993440 6 7 8 9 10 6 C 0.000000 7 H 4.831153 0.000000 8 H 2.170897 4.681585 0.000000 9 H 3.397376 2.505444 2.513330 0.000000 10 C 4.183931 1.080622 4.507172 2.688213 0.000000 11 C 3.660872 4.056526 5.277484 4.668864 2.975966 12 H 2.155553 5.604555 4.306596 4.908630 4.664067 13 H 1.090423 5.889009 2.494136 4.296897 5.261911 14 H 4.031947 5.136542 5.909422 5.607384 4.055992 15 H 4.885877 1.803816 5.483163 3.767762 1.081561 16 H 4.574660 3.774812 5.959030 4.965398 2.745488 17 S 2.835006 4.740668 3.939042 3.630453 4.106114 18 O 2.897408 3.791124 3.155568 2.297333 3.440197 19 O 3.936571 5.197927 5.294646 4.694673 4.452724 11 12 13 14 15 11 C 0.000000 12 H 2.668782 0.000000 13 H 4.514432 2.493351 0.000000 14 H 1.080035 2.483638 4.697025 0.000000 15 H 2.746667 4.959217 5.946905 3.774663 0.000000 16 H 1.079601 3.747671 5.488915 1.800988 2.141731 17 S 3.636411 2.797215 3.525038 4.032613 4.683439 18 O 4.085361 3.717717 3.738875 4.775874 4.266630 19 O 3.440332 3.113414 4.616456 3.647714 4.732226 16 17 18 19 16 H 0.000000 17 S 4.380989 0.000000 18 O 4.646613 1.471473 0.000000 19 O 4.060254 1.426304 2.633770 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 -0.393936 -2.055631 0.577979 2 6 0 -0.903461 -1.392020 -0.535571 3 6 0 -1.419833 -0.004443 -0.389917 4 6 0 -0.776253 0.800593 0.681905 5 6 0 0.270173 0.098085 1.456574 6 6 0 0.217523 -1.282083 1.585946 7 1 0 -2.861600 -0.146417 -1.959376 8 1 0 -0.329762 -3.137913 0.601482 9 1 0 -1.195407 -1.941793 -1.432427 10 6 0 -2.405796 0.445010 -1.178223 11 6 0 -1.117156 2.068356 0.957316 12 1 0 0.820863 0.700238 2.179909 13 1 0 0.747962 -1.782611 2.396581 14 1 0 -0.647437 2.653195 1.734364 15 1 0 -2.825880 1.438488 -1.098823 16 1 0 -1.880326 2.613055 0.422141 17 16 0 1.620155 0.123034 -0.437796 18 8 0 0.794976 -0.815421 -1.214724 19 8 0 1.882717 1.511422 -0.632172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955499 1.1016159 0.9364015 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557347540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000579 -0.000313 -0.000239 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953543488379E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018719 -0.000000963 0.000008477 2 6 0.000024995 -0.000005033 0.000003498 3 6 -0.000004371 -0.000003282 -0.000007547 4 6 -0.000004677 0.000006497 -0.000002746 5 6 0.000001355 0.000003155 0.000012553 6 6 0.000004362 0.000016099 -0.000004725 7 1 -0.000000270 -0.000000200 -0.000000159 8 1 0.000001342 0.000000113 0.000002829 9 1 0.000003166 0.000005415 0.000002850 10 6 -0.000000548 -0.000000389 -0.000000231 11 6 -0.000001445 -0.000000554 -0.000000705 12 1 0.000001119 -0.000001216 0.000000808 13 1 0.000000637 0.000000752 0.000000583 14 1 -0.000000696 -0.000000143 -0.000000271 15 1 -0.000000106 0.000000024 -0.000000197 16 1 0.000000044 -0.000000083 -0.000000077 17 16 0.000027941 -0.000020808 0.000031356 18 8 -0.000013040 0.000007144 -0.000029277 19 8 -0.000021088 -0.000006528 -0.000017018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031356 RMS 0.000010115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049624 RMS 0.000009440 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06368 -0.00135 0.00903 0.01078 0.01314 Eigenvalues --- 0.01679 0.01810 0.01925 0.01985 0.02133 Eigenvalues --- 0.02447 0.02888 0.04077 0.04414 0.04568 Eigenvalues --- 0.05053 0.06686 0.07853 0.08333 0.08540 Eigenvalues --- 0.08596 0.10204 0.10443 0.10684 0.10805 Eigenvalues --- 0.10912 0.13743 0.14628 0.14873 0.15719 Eigenvalues --- 0.17944 0.20030 0.26026 0.26393 0.26847 Eigenvalues --- 0.26903 0.27276 0.27933 0.28012 0.28068 Eigenvalues --- 0.31200 0.36951 0.37402 0.39286 0.45788 Eigenvalues --- 0.50312 0.57406 0.61217 0.72652 0.75618 Eigenvalues --- 0.77252 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.76632 -0.20276 0.19279 -0.18663 0.17617 D30 D37 D11 D4 R2 1 -0.16550 0.16314 0.16204 -0.14262 -0.13827 RFO step: Lambda0=3.601168079D-09 Lambda=-1.34843177D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15255034 RMS(Int)= 0.00911380 Iteration 2 RMS(Cart)= 0.01666014 RMS(Int)= 0.00117437 Iteration 3 RMS(Cart)= 0.00014986 RMS(Int)= 0.00117164 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00117164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00002 0.00000 0.00439 0.00476 2.63683 R2 2.66462 -0.00002 0.00000 -0.00615 -0.00491 2.65971 R3 2.04929 0.00000 0.00000 -0.00017 -0.00017 2.04912 R4 2.81133 -0.00001 0.00000 0.00097 0.00023 2.81156 R5 2.06303 0.00000 0.00000 -0.00019 -0.00019 2.06285 R6 3.62434 0.00002 0.00000 -0.03700 -0.03700 3.58734 R7 2.80997 0.00001 0.00000 0.00182 0.00057 2.81054 R8 2.53220 0.00000 0.00000 -0.00179 -0.00179 2.53042 R9 2.79567 0.00001 0.00000 0.00234 0.00203 2.79770 R10 2.53483 0.00000 0.00000 0.00075 0.00075 2.53558 R11 2.62146 0.00000 0.00000 0.00219 0.00302 2.62448 R12 2.06063 0.00000 0.00000 0.00032 0.00032 2.06096 R13 2.06060 0.00000 0.00000 0.00035 0.00035 2.06095 R14 2.04208 0.00000 0.00000 -0.00028 -0.00028 2.04180 R15 2.04385 0.00000 0.00000 -0.00060 -0.00060 2.04326 R16 2.04097 0.00000 0.00000 0.00062 0.00062 2.04159 R17 2.04015 0.00000 0.00000 0.00023 0.00023 2.04038 R18 2.78068 0.00002 0.00000 0.00470 0.00470 2.78538 R19 2.69532 0.00001 0.00000 -0.00057 -0.00057 2.69476 A1 2.05869 0.00001 0.00000 -0.00024 -0.00163 2.05706 A2 2.11119 0.00000 0.00000 0.00011 0.00079 2.11198 A3 2.10174 -0.00001 0.00000 0.00012 0.00086 2.10261 A4 2.08643 0.00000 0.00000 -0.02244 -0.02530 2.06113 A5 2.11143 -0.00001 0.00000 -0.00225 -0.00106 2.11037 A6 1.67336 0.00002 0.00000 0.04546 0.04582 1.71918 A7 2.04576 0.00001 0.00000 0.01515 0.01625 2.06202 A8 1.63247 -0.00002 0.00000 0.01052 0.01101 1.64349 A9 1.66826 0.00000 0.00000 -0.02486 -0.02504 1.64322 A10 2.01009 -0.00001 0.00000 -0.00640 -0.01213 1.99797 A11 2.10673 0.00001 0.00000 0.00168 0.00419 2.11091 A12 2.16629 0.00001 0.00000 0.00427 0.00677 2.17306 A13 2.01141 0.00001 0.00000 0.00252 -0.00270 2.00871 A14 2.15278 0.00000 0.00000 -0.00404 -0.00154 2.15124 A15 2.11888 -0.00001 0.00000 0.00185 0.00434 2.12322 A16 2.08798 0.00000 0.00000 0.01390 0.01121 2.09919 A17 2.02900 0.00000 0.00000 -0.00328 -0.00199 2.02701 A18 2.10216 0.00000 0.00000 -0.00322 -0.00208 2.10008 A19 2.08932 -0.00001 0.00000 0.00044 -0.00051 2.08881 A20 2.08352 0.00000 0.00000 0.00162 0.00214 2.08566 A21 2.10314 0.00000 0.00000 -0.00233 -0.00187 2.10128 A22 2.15562 0.00000 0.00000 -0.00011 -0.00011 2.15551 A23 2.15400 0.00000 0.00000 0.00056 0.00056 2.15456 A24 1.97357 0.00000 0.00000 -0.00045 -0.00045 1.97312 A25 2.15193 0.00000 0.00000 0.00032 0.00032 2.15225 A26 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A27 1.97239 0.00000 0.00000 -0.00036 -0.00036 1.97202 A28 2.28113 -0.00001 0.00000 0.00684 0.00684 2.28797 A29 2.09599 0.00000 0.00000 0.00383 0.00383 2.09982 D1 -0.53195 0.00001 0.00000 -0.03799 -0.03701 -0.56896 D2 2.91638 0.00000 0.00000 -0.00454 -0.00427 2.91210 D3 1.16878 -0.00001 0.00000 -0.00315 -0.00317 1.16561 D4 2.77182 0.00000 0.00000 -0.03798 -0.03729 2.73453 D5 -0.06304 0.00000 0.00000 -0.00453 -0.00455 -0.06759 D6 -1.81065 -0.00001 0.00000 -0.00313 -0.00345 -1.81409 D7 0.02242 -0.00001 0.00000 -0.03418 -0.03416 -0.01174 D8 -2.99117 -0.00001 0.00000 -0.03169 -0.03202 -3.02319 D9 3.00275 0.00000 0.00000 -0.03419 -0.03389 2.96886 D10 -0.01084 0.00000 0.00000 -0.03170 -0.03175 -0.04258 D11 0.51210 0.00000 0.00000 0.16333 0.16280 0.67489 D12 -2.61728 0.00000 0.00000 0.20219 0.20176 -2.41552 D13 -2.92488 0.00000 0.00000 0.12842 0.12824 -2.79664 D14 0.22894 0.00000 0.00000 0.16727 0.16720 0.39613 D15 -1.21222 -0.00001 0.00000 0.10787 0.10791 -1.10431 D16 1.94160 -0.00001 0.00000 0.14673 0.14687 2.08846 D17 -1.12031 -0.00002 0.00000 0.12396 0.12480 -0.99551 D18 0.97754 -0.00002 0.00000 0.10882 0.10789 1.08543 D19 3.03356 -0.00002 0.00000 0.12264 0.12273 -3.12690 D20 -0.01303 -0.00001 0.00000 -0.20673 -0.20641 -0.21944 D21 -3.13849 0.00000 0.00000 -0.22966 -0.22940 2.91530 D22 3.11587 -0.00001 0.00000 -0.24711 -0.24699 2.86888 D23 -0.00959 0.00000 0.00000 -0.27004 -0.26998 -0.27957 D24 -0.02157 0.00000 0.00000 -0.03652 -0.03683 -0.05840 D25 3.12212 0.00000 0.00000 -0.03893 -0.03924 3.08288 D26 3.13339 0.00000 0.00000 0.00603 0.00634 3.13973 D27 -0.00611 0.00000 0.00000 0.00363 0.00393 -0.00217 D28 -0.47621 0.00001 0.00000 0.14358 0.14369 -0.33252 D29 3.04025 0.00000 0.00000 0.12371 0.12355 -3.11938 D30 2.64959 0.00000 0.00000 0.16596 0.16622 2.81581 D31 -0.11713 0.00000 0.00000 0.14609 0.14608 0.02895 D32 -3.13879 0.00000 0.00000 0.00444 0.00449 -3.13430 D33 -0.00755 0.00000 0.00000 0.00054 0.00059 -0.00696 D34 0.01990 0.00000 0.00000 -0.01986 -0.01990 0.00000 D35 -3.13204 0.00000 0.00000 -0.02376 -0.02380 3.12734 D36 0.49153 0.00000 0.00000 -0.01646 -0.01715 0.47438 D37 -2.77953 0.00000 0.00000 -0.01868 -0.01901 -2.79854 D38 -3.04084 0.00000 0.00000 0.00447 0.00402 -3.03681 D39 -0.02871 0.00000 0.00000 0.00225 0.00216 -0.02655 D40 -1.84398 -0.00005 0.00000 -0.20878 -0.20878 -2.05277 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.458958 0.001800 NO RMS Displacement 0.163130 0.001200 NO Predicted change in Energy=-3.831068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075236 0.814373 -0.056546 2 6 0 0.343628 0.080277 -1.166799 3 6 0 0.869897 -1.292891 -0.940880 4 6 0 0.147134 -2.065537 0.104401 5 6 0 -0.773309 -1.270726 0.948722 6 6 0 -0.639105 0.109569 1.023381 7 1 0 2.459123 -1.159863 -2.360124 8 1 0 -0.108731 1.897864 -0.083539 9 1 0 0.587250 0.576706 -2.107981 10 6 0 1.947309 -1.734794 -1.601887 11 6 0 0.298773 -3.387194 0.279270 12 1 0 -1.296146 -1.816488 1.734991 13 1 0 -1.076426 0.662269 1.855670 14 1 0 -0.230652 -3.950491 1.033983 15 1 0 2.394984 -2.704132 -1.431415 16 1 0 0.950439 -4.000440 -0.324935 17 16 0 -2.231260 -1.290097 -0.862536 18 8 0 -1.355547 -0.519778 -1.763811 19 8 0 -2.737074 -2.619968 -0.957847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395352 0.000000 3 C 2.473031 1.487813 0.000000 4 C 2.892963 2.501815 1.487273 0.000000 5 C 2.417748 2.747396 2.504238 1.480479 0.000000 6 C 1.407458 2.400732 2.846455 2.488732 1.388813 7 H 3.953107 2.727140 2.134851 3.498489 4.627026 8 H 1.084345 2.163725 3.445819 3.976096 3.398116 9 H 2.168815 1.091612 2.222028 3.474159 3.821983 10 C 3.602363 2.460808 1.339039 2.502287 3.758021 11 C 4.231527 3.757191 2.490191 1.341771 2.465149 12 H 3.409055 3.834966 3.482267 2.191782 1.090612 13 H 2.163812 3.389777 3.928296 3.464819 2.156596 14 H 4.890535 4.628210 3.489144 2.135391 2.735486 15 H 4.513549 3.468575 2.134974 2.796312 4.213998 16 H 4.930158 4.210606 2.777894 2.138568 3.470568 17 S 3.118791 2.932669 3.102148 2.681983 2.325222 18 O 2.516726 1.898337 2.495500 2.852654 2.874154 19 O 4.437615 4.101915 3.843392 3.123206 3.051530 6 7 8 9 10 6 C 0.000000 7 H 4.760103 0.000000 8 H 2.169001 4.596348 0.000000 9 H 3.395231 2.565766 2.515595 0.000000 10 C 4.121074 1.080474 4.441722 2.729272 0.000000 11 C 3.696035 4.073637 5.313147 4.636236 2.997807 12 H 2.155873 5.594924 4.302723 4.903366 4.654184 13 H 1.090610 5.795963 2.494726 4.299496 5.181079 14 H 4.080568 5.151937 5.955416 5.571033 4.074388 15 H 4.811303 1.803159 5.409596 3.806513 1.081244 16 H 4.608338 3.806179 5.997508 4.925588 2.785230 17 S 2.837377 4.925386 3.908333 3.602789 4.266713 18 O 2.945811 3.913695 3.197320 2.257253 3.522974 19 O 3.972041 5.576626 5.299378 4.753174 4.810589 11 12 13 14 15 11 C 0.000000 12 H 2.670208 0.000000 13 H 4.557890 2.491401 0.000000 14 H 1.080364 2.486093 4.761099 0.000000 15 H 2.790540 4.943529 5.847073 3.811241 0.000000 16 H 1.079723 3.749678 5.532095 1.801146 2.234149 17 S 3.478880 2.810458 3.540342 3.831046 4.870858 18 O 3.890120 3.731836 3.817824 4.567585 4.352973 19 O 3.366818 3.158043 4.631059 3.466962 5.154548 16 17 18 19 16 H 0.000000 17 S 4.214046 0.000000 18 O 4.416214 1.473961 0.000000 19 O 3.987986 1.426005 2.639885 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 -0.718569 -1.972678 0.524928 2 6 0 -1.112790 -1.207466 -0.573274 3 6 0 -1.466639 0.219105 -0.342461 4 6 0 -0.603827 0.915349 0.648892 5 6 0 0.266249 0.029766 1.455444 6 6 0 -0.019135 -1.325333 1.560628 7 1 0 -3.137342 0.253129 -1.671062 8 1 0 -0.809630 -3.053143 0.514512 9 1 0 -1.463191 -1.682865 -1.491332 10 6 0 -2.522200 0.773967 -0.951513 11 6 0 -0.594730 2.247465 0.809313 12 1 0 0.890584 0.520667 2.202877 13 1 0 0.398454 -1.915412 2.377241 14 1 0 0.036368 2.754698 1.524586 15 1 0 -2.846938 1.789810 -0.773478 16 1 0 -1.205370 2.924576 0.231003 17 16 0 1.613738 -0.136627 -0.432212 18 8 0 0.607494 -0.811575 -1.271543 19 8 0 2.260892 1.125765 -0.577294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3548352 1.0755276 0.9054177 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1753689739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996147 -0.003228 -0.012017 0.086815 Ang= -10.06 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) = 0.105189152027E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001291466 0.000703572 -0.001370533 2 6 -0.000091095 0.000416404 -0.000899319 3 6 0.000606778 -0.000696409 0.000348539 4 6 0.000320640 -0.000393063 0.001256993 5 6 0.000093330 -0.000735873 -0.000928476 6 6 -0.000499024 -0.001572954 0.000582894 7 1 0.000027318 0.000067349 0.000049814 8 1 0.000235312 -0.000078488 -0.000032210 9 1 0.000974580 -0.000647212 -0.000072381 10 6 -0.000864023 -0.000507964 -0.000273015 11 6 0.000596560 0.000479414 0.000032002 12 1 -0.000025052 0.000203408 -0.000213791 13 1 0.000049044 -0.000098469 -0.000034210 14 1 0.000087070 0.000006998 0.000026646 15 1 -0.000146616 -0.000034322 -0.000006930 16 1 0.000040593 0.000129290 0.000055837 17 16 -0.002318841 -0.000836569 -0.002496347 18 8 0.000137873 0.002454504 0.002546642 19 8 0.002067016 0.001140384 0.001427844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546642 RMS 0.000917969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004000954 RMS 0.000860975 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06362 0.00210 0.01001 0.01099 0.01327 Eigenvalues --- 0.01679 0.01810 0.01925 0.01987 0.02130 Eigenvalues --- 0.02447 0.02888 0.04080 0.04414 0.04569 Eigenvalues --- 0.05072 0.06688 0.07840 0.08353 0.08541 Eigenvalues --- 0.08595 0.10206 0.10452 0.10684 0.10806 Eigenvalues --- 0.10918 0.13711 0.14611 0.14848 0.15675 Eigenvalues --- 0.17923 0.20156 0.26015 0.26397 0.26847 Eigenvalues --- 0.26902 0.27261 0.27933 0.28013 0.28069 Eigenvalues --- 0.31206 0.36951 0.37388 0.39227 0.45781 Eigenvalues --- 0.50312 0.57361 0.61246 0.72644 0.75607 Eigenvalues --- 0.77262 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.76709 -0.19755 0.19417 -0.18556 0.17633 D11 D37 D30 D4 D12 1 0.16734 0.16428 -0.15963 -0.14155 0.13935 RFO step: Lambda0=1.616826913D-05 Lambda=-1.51809421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09717602 RMS(Int)= 0.00248336 Iteration 2 RMS(Cart)= 0.00372781 RMS(Int)= 0.00043610 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00043609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 -0.00056 0.00000 -0.00395 -0.00387 2.63296 R2 2.65971 0.00166 0.00000 0.00443 0.00489 2.66460 R3 2.04912 -0.00008 0.00000 -0.00026 -0.00026 2.04886 R4 2.81156 0.00145 0.00000 0.00127 0.00094 2.81250 R5 2.06285 -0.00001 0.00000 -0.00009 -0.00009 2.06276 R6 3.58734 -0.00123 0.00000 0.02723 0.02723 3.61457 R7 2.81054 -0.00039 0.00000 0.00000 -0.00046 2.81008 R8 2.53042 -0.00052 0.00000 0.00099 0.00099 2.53141 R9 2.79770 -0.00099 0.00000 -0.00263 -0.00269 2.79501 R10 2.53558 -0.00051 0.00000 -0.00056 -0.00056 2.53502 R11 2.62448 -0.00001 0.00000 -0.00355 -0.00319 2.62128 R12 2.06096 -0.00024 0.00000 -0.00042 -0.00042 2.06053 R13 2.06095 -0.00010 0.00000 -0.00023 -0.00023 2.06072 R14 2.04180 0.00001 0.00000 0.00017 0.00017 2.04197 R15 2.04326 -0.00003 0.00000 0.00042 0.00042 2.04368 R16 2.04159 -0.00003 0.00000 -0.00041 -0.00041 2.04118 R17 2.04038 -0.00008 0.00000 -0.00019 -0.00019 2.04019 R18 2.78538 -0.00066 0.00000 -0.00427 -0.00427 2.78112 R19 2.69476 -0.00189 0.00000 -0.00082 -0.00082 2.69394 A1 2.05706 -0.00087 0.00000 0.00140 0.00079 2.05785 A2 2.11198 0.00021 0.00000 -0.00020 0.00010 2.11208 A3 2.10261 0.00069 0.00000 -0.00070 -0.00039 2.10222 A4 2.06113 -0.00026 0.00000 0.01822 0.01706 2.07819 A5 2.11037 0.00121 0.00000 0.00342 0.00395 2.11432 A6 1.71918 -0.00281 0.00000 -0.04388 -0.04372 1.67546 A7 2.06202 -0.00088 0.00000 -0.01472 -0.01433 2.04769 A8 1.64349 0.00216 0.00000 0.00273 0.00307 1.64656 A9 1.64322 0.00048 0.00000 0.02026 0.02025 1.66347 A10 1.99797 0.00093 0.00000 0.01316 0.01101 2.00898 A11 2.11091 0.00001 0.00000 -0.00485 -0.00387 2.10704 A12 2.17306 -0.00094 0.00000 -0.00732 -0.00635 2.16671 A13 2.00871 -0.00022 0.00000 0.00450 0.00266 2.01137 A14 2.15124 -0.00048 0.00000 -0.00157 -0.00067 2.15057 A15 2.12322 0.00070 0.00000 -0.00287 -0.00197 2.12125 A16 2.09919 -0.00006 0.00000 -0.00334 -0.00418 2.09502 A17 2.02701 0.00016 0.00000 0.00083 0.00124 2.02825 A18 2.10008 -0.00016 0.00000 -0.00006 0.00034 2.10043 A19 2.08881 0.00085 0.00000 0.00303 0.00269 2.09150 A20 2.08566 -0.00037 0.00000 -0.00302 -0.00284 2.08283 A21 2.10128 -0.00041 0.00000 0.00045 0.00061 2.10189 A22 2.15551 0.00002 0.00000 0.00031 0.00031 2.15581 A23 2.15456 -0.00011 0.00000 -0.00073 -0.00073 2.15384 A24 1.97312 0.00010 0.00000 0.00042 0.00042 1.97354 A25 2.15225 0.00009 0.00000 -0.00010 -0.00010 2.15215 A26 2.15884 -0.00013 0.00000 -0.00024 -0.00025 2.15859 A27 1.97202 0.00004 0.00000 0.00038 0.00038 1.97240 A28 2.28797 0.00105 0.00000 -0.00084 -0.00084 2.28713 A29 2.09982 -0.00100 0.00000 -0.00007 -0.00007 2.09975 D1 -0.56896 0.00033 0.00000 0.02975 0.03013 -0.53883 D2 2.91210 0.00027 0.00000 0.00967 0.00971 2.92181 D3 1.16561 0.00117 0.00000 0.01246 0.01236 1.17796 D4 2.73453 0.00005 0.00000 0.02630 0.02659 2.76112 D5 -0.06759 0.00000 0.00000 0.00621 0.00617 -0.06142 D6 -1.81409 0.00090 0.00000 0.00900 0.00882 -1.80527 D7 -0.01174 0.00066 0.00000 0.01997 0.01994 0.00820 D8 -3.02319 0.00013 0.00000 0.01592 0.01582 -3.00736 D9 2.96886 0.00088 0.00000 0.02345 0.02350 2.99236 D10 -0.04258 0.00036 0.00000 0.01940 0.01939 -0.02320 D11 0.67489 -0.00076 0.00000 -0.10353 -0.10368 0.57121 D12 -2.41552 -0.00078 0.00000 -0.12367 -0.12383 -2.53935 D13 -2.79664 -0.00030 0.00000 -0.08065 -0.08072 -2.87736 D14 0.39613 -0.00032 0.00000 -0.10080 -0.10087 0.29527 D15 -1.10431 0.00131 0.00000 -0.05806 -0.05807 -1.16239 D16 2.08846 0.00129 0.00000 -0.07820 -0.07822 2.01024 D17 -0.99551 0.00086 0.00000 -0.09824 -0.09788 -1.09339 D18 1.08543 0.00058 0.00000 -0.08632 -0.08678 0.99865 D19 -3.12690 0.00002 0.00000 -0.09837 -0.09826 3.05803 D20 -0.21944 0.00113 0.00000 0.12204 0.12208 -0.09736 D21 2.91530 0.00083 0.00000 0.13227 0.13235 3.04765 D22 2.86888 0.00118 0.00000 0.14312 0.14312 3.01200 D23 -0.27957 0.00089 0.00000 0.15335 0.15339 -0.12618 D24 -0.05840 0.00011 0.00000 0.02056 0.02041 -0.03799 D25 3.08288 0.00013 0.00000 0.02257 0.02242 3.10530 D26 3.13973 0.00002 0.00000 -0.00231 -0.00217 3.13756 D27 -0.00217 0.00005 0.00000 -0.00031 -0.00016 -0.00233 D28 -0.33252 -0.00056 0.00000 -0.07776 -0.07762 -0.41014 D29 -3.11938 -0.00034 0.00000 -0.07009 -0.07006 3.09375 D30 2.81581 -0.00027 0.00000 -0.08782 -0.08770 2.72810 D31 0.02895 -0.00004 0.00000 -0.08015 -0.08014 -0.05120 D32 -3.13430 0.00009 0.00000 -0.00175 -0.00175 -3.13605 D33 -0.00696 0.00023 0.00000 0.00133 0.00133 -0.00564 D34 0.00000 -0.00023 0.00000 0.00916 0.00916 0.00917 D35 3.12734 -0.00009 0.00000 0.01224 0.01224 3.13958 D36 0.47438 -0.00017 0.00000 0.00319 0.00300 0.47738 D37 -2.79854 0.00037 0.00000 0.00702 0.00690 -2.79164 D38 -3.03681 -0.00033 0.00000 -0.00466 -0.00475 -3.04156 D39 -0.02655 0.00021 0.00000 -0.00084 -0.00085 -0.02740 D40 -2.05277 0.00400 0.00000 0.17453 0.17453 -1.87824 Item Value Threshold Converged? Maximum Force 0.004001 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.267620 0.001800 NO RMS Displacement 0.097310 0.001200 NO Predicted change in Energy=-9.173954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069239 0.815827 -0.019864 2 6 0 0.381123 0.100188 -1.127262 3 6 0 0.850280 -1.299976 -0.941513 4 6 0 0.152548 -2.062614 0.127510 5 6 0 -0.811722 -1.281799 0.932566 6 6 0 -0.682922 0.096172 1.025947 7 1 0 2.354246 -1.225896 -2.455874 8 1 0 -0.085415 1.899907 -0.024158 9 1 0 0.675251 0.609331 -2.046925 10 6 0 1.856590 -1.788077 -1.678759 11 6 0 0.371143 -3.364979 0.363339 12 1 0 -1.366303 -1.835860 1.690458 13 1 0 -1.156125 0.640971 1.843525 14 1 0 -0.138443 -3.921547 1.136175 15 1 0 2.253365 -2.786832 -1.557804 16 1 0 1.064771 -3.967816 -0.203273 17 16 0 -2.221400 -1.260506 -0.924897 18 8 0 -1.352506 -0.409962 -1.754059 19 8 0 -2.600193 -2.627874 -1.063015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.484266 1.488311 0.000000 4 C 2.890732 2.510858 1.487030 0.000000 5 C 2.420421 2.752391 2.504946 1.479055 0.000000 6 C 1.410046 2.401773 2.858468 2.483053 1.387124 7 H 3.997006 2.723403 2.135577 3.495918 4.637672 8 H 1.084209 2.161825 3.457791 3.972556 3.400897 9 H 2.169304 1.091566 2.213148 3.484347 3.829468 10 C 3.638828 2.459003 1.339564 2.498347 3.767655 11 C 4.221365 3.772185 2.489268 1.341475 2.462281 12 H 3.411601 3.839443 3.482483 2.191149 1.090387 13 H 2.164281 3.388385 3.943270 3.459292 2.155343 14 H 4.876877 4.644076 3.488122 2.134880 2.731855 15 H 4.553999 3.467787 2.135229 2.788944 4.226325 16 H 4.919640 4.227267 2.776396 2.138075 3.467859 17 S 3.124426 2.943733 3.071979 2.717823 2.331912 18 O 2.481283 1.912746 2.510901 2.921771 2.875848 19 O 4.399201 4.041620 3.699168 3.051958 2.998815 6 7 8 9 10 6 C 0.000000 7 H 4.805760 0.000000 8 H 2.170990 4.651434 0.000000 9 H 3.398603 2.520779 2.517098 0.000000 10 C 4.161123 1.080563 4.484453 2.697902 0.000000 11 C 3.678270 4.056641 5.298833 4.658004 2.977136 12 H 2.154375 5.604160 4.305408 4.910696 4.662719 13 H 1.090486 5.855999 2.493908 4.300062 5.232896 14 H 4.055942 5.136423 5.936204 5.596702 4.056563 15 H 4.858936 1.803671 5.457792 3.776720 1.081468 16 H 4.591450 3.775589 5.982072 4.949854 2.748690 17 S 2.830774 4.825103 3.919435 3.625716 4.180507 18 O 2.903953 3.859832 3.151757 2.288346 3.493304 19 O 3.931935 5.334047 5.282436 4.709151 4.576823 11 12 13 14 15 11 C 0.000000 12 H 2.667990 0.000000 13 H 4.535541 2.490441 0.000000 14 H 1.080148 2.482934 4.727852 0.000000 15 H 2.750965 4.955558 5.911302 3.777015 0.000000 16 H 1.079621 3.747210 5.510234 1.801107 2.154583 17 S 3.579055 2.811104 3.523433 3.958265 4.770091 18 O 4.023241 3.728012 3.753083 4.707296 4.323233 19 O 3.377373 3.119517 4.606371 3.545453 4.881302 16 17 18 19 16 H 0.000000 17 S 4.318471 0.000000 18 O 4.572362 1.471703 0.000000 19 O 3.995818 1.425573 2.636930 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 -0.503583 -2.027042 0.572295 2 6 0 -0.987832 -1.332827 -0.534441 3 6 0 -1.445459 0.072948 -0.362845 4 6 0 -0.709861 0.854792 0.666170 5 6 0 0.277739 0.086845 1.455162 6 6 0 0.147085 -1.288292 1.581805 7 1 0 -2.999108 -0.026329 -1.824696 8 1 0 -0.491511 -3.111034 0.590339 9 1 0 -1.314170 -1.859856 -1.432918 10 6 0 -2.473892 0.549852 -1.076512 11 6 0 -0.915760 2.162753 0.881578 12 1 0 0.859181 0.654259 2.182425 13 1 0 0.645168 -1.817882 2.394583 14 1 0 -0.378784 2.733181 1.625209 15 1 0 -2.862791 1.552638 -0.963587 16 1 0 -1.625606 2.756585 0.325643 17 16 0 1.624916 0.020494 -0.447080 18 8 0 0.725892 -0.843464 -1.228899 19 8 0 2.003901 1.383008 -0.626476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3155877 1.0966174 0.9235032 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4778305842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998433 0.006594 0.003838 -0.055442 Ang= 6.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.963594069026E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228969 -0.000104928 -0.000035224 2 6 -0.000030012 -0.000110519 0.000183445 3 6 -0.000112399 0.000221827 0.000293695 4 6 -0.000144115 0.000211698 -0.000086606 5 6 0.000094075 0.000276725 -0.000284235 6 6 0.000226473 -0.000115314 0.000282476 7 1 0.000011343 -0.000003885 0.000004835 8 1 -0.000016626 0.000023138 -0.000022060 9 1 0.000048907 -0.000016568 0.000039373 10 6 -0.000199320 -0.000114815 -0.000410230 11 6 0.000273639 -0.000016079 0.000338371 12 1 -0.000162464 -0.000044863 -0.000135194 13 1 -0.000076687 0.000010944 -0.000019750 14 1 -0.000016677 -0.000004318 -0.000005519 15 1 0.000019778 0.000004081 -0.000015638 16 1 -0.000000367 -0.000024585 0.000004083 17 16 -0.000027404 0.000094584 -0.000418388 18 8 -0.000142433 -0.000105758 0.000331547 19 8 0.000025320 -0.000181368 -0.000044982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418388 RMS 0.000160925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886544 RMS 0.000166994 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05248 0.00193 0.01036 0.01136 0.01332 Eigenvalues --- 0.01677 0.01811 0.01924 0.01991 0.02134 Eigenvalues --- 0.02459 0.02890 0.04073 0.04414 0.04567 Eigenvalues --- 0.05071 0.06697 0.07851 0.08365 0.08541 Eigenvalues --- 0.08595 0.10207 0.10450 0.10684 0.10805 Eigenvalues --- 0.10916 0.13741 0.14648 0.14868 0.15728 Eigenvalues --- 0.17966 0.20312 0.26025 0.26398 0.26847 Eigenvalues --- 0.26903 0.27274 0.27933 0.28016 0.28071 Eigenvalues --- 0.31209 0.36984 0.37426 0.39309 0.45803 Eigenvalues --- 0.50314 0.57416 0.61336 0.72667 0.75617 Eigenvalues --- 0.77270 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 0.77536 0.19973 -0.19478 0.18568 -0.17294 D11 D37 D30 D4 R2 1 -0.16544 -0.16221 0.16104 0.13984 0.13719 RFO step: Lambda0=4.960098819D-07 Lambda=-2.25756033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07172386 RMS(Int)= 0.00104317 Iteration 2 RMS(Cart)= 0.00183099 RMS(Int)= 0.00022243 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00022243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00011 0.00000 -0.00165 -0.00153 2.63143 R2 2.66460 -0.00012 0.00000 0.00018 0.00040 2.66500 R3 2.04886 0.00002 0.00000 0.00062 0.00062 2.04948 R4 2.81250 -0.00027 0.00000 -0.00174 -0.00180 2.81070 R5 2.06276 -0.00003 0.00000 0.00025 0.00025 2.06301 R6 3.61457 0.00023 0.00000 0.01275 0.01275 3.62732 R7 2.81008 -0.00005 0.00000 -0.00007 -0.00028 2.80980 R8 2.53141 0.00015 0.00000 0.00104 0.00104 2.53245 R9 2.79501 -0.00011 0.00000 0.00056 0.00044 2.79545 R10 2.53502 0.00014 0.00000 0.00004 0.00004 2.53507 R11 2.62128 -0.00024 0.00000 -0.00050 -0.00042 2.62087 R12 2.06053 0.00001 0.00000 0.00021 0.00021 2.06074 R13 2.06072 0.00002 0.00000 -0.00013 -0.00013 2.06059 R14 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R15 2.04368 0.00000 0.00000 0.00008 0.00008 2.04376 R16 2.04118 0.00001 0.00000 -0.00021 -0.00021 2.04097 R17 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R18 2.78112 -0.00021 0.00000 -0.00188 -0.00188 2.77924 R19 2.69394 0.00017 0.00000 0.00165 0.00165 2.69560 A1 2.05785 0.00006 0.00000 0.00080 0.00061 2.05846 A2 2.11208 -0.00005 0.00000 -0.00110 -0.00101 2.11108 A3 2.10222 -0.00003 0.00000 -0.00058 -0.00048 2.10174 A4 2.07819 0.00005 0.00000 0.00835 0.00794 2.08613 A5 2.11432 -0.00012 0.00000 -0.00365 -0.00349 2.11083 A6 1.67546 0.00045 0.00000 0.00467 0.00475 1.68022 A7 2.04769 0.00005 0.00000 -0.00084 -0.00067 2.04701 A8 1.64656 -0.00024 0.00000 -0.01864 -0.01865 1.62791 A9 1.66347 -0.00016 0.00000 0.00113 0.00110 1.66456 A10 2.00898 -0.00010 0.00000 0.00115 0.00011 2.00910 A11 2.10704 -0.00008 0.00000 -0.00097 -0.00054 2.10650 A12 2.16671 0.00018 0.00000 0.00038 0.00081 2.16752 A13 2.01137 0.00000 0.00000 0.00081 -0.00025 2.01111 A14 2.15057 0.00013 0.00000 0.00271 0.00320 2.15376 A15 2.12125 -0.00013 0.00000 -0.00357 -0.00309 2.11816 A16 2.09502 0.00007 0.00000 -0.00744 -0.00808 2.08694 A17 2.02825 -0.00005 0.00000 0.00074 0.00103 2.02928 A18 2.10043 -0.00003 0.00000 0.00194 0.00217 2.10259 A19 2.09150 -0.00015 0.00000 -0.00334 -0.00358 2.08792 A20 2.08283 0.00007 0.00000 0.00098 0.00111 2.08394 A21 2.10189 0.00007 0.00000 0.00185 0.00197 2.10385 A22 2.15581 -0.00001 0.00000 -0.00033 -0.00033 2.15549 A23 2.15384 0.00003 0.00000 0.00048 0.00048 2.15432 A24 1.97354 -0.00002 0.00000 -0.00016 -0.00016 1.97338 A25 2.15215 -0.00002 0.00000 -0.00038 -0.00038 2.15177 A26 2.15859 0.00003 0.00000 0.00049 0.00049 2.15908 A27 1.97240 -0.00001 0.00000 -0.00010 -0.00010 1.97230 A28 2.28713 -0.00017 0.00000 -0.00716 -0.00716 2.27997 A29 2.09975 0.00089 0.00000 -0.00129 -0.00129 2.09845 D1 -0.53883 -0.00009 0.00000 0.00167 0.00182 -0.53701 D2 2.92181 -0.00002 0.00000 -0.01216 -0.01206 2.90975 D3 1.17796 -0.00009 0.00000 -0.01568 -0.01560 1.16236 D4 2.76112 -0.00002 0.00000 0.00797 0.00803 2.76915 D5 -0.06142 0.00004 0.00000 -0.00587 -0.00585 -0.06728 D6 -1.80527 -0.00002 0.00000 -0.00938 -0.00940 -1.81467 D7 0.00820 -0.00001 0.00000 0.01662 0.01659 0.02479 D8 -3.00736 0.00010 0.00000 0.02104 0.02092 -2.98644 D9 2.99236 -0.00007 0.00000 0.01031 0.01037 3.00274 D10 -0.02320 0.00003 0.00000 0.01473 0.01470 -0.00850 D11 0.57121 0.00000 0.00000 -0.05867 -0.05872 0.51249 D12 -2.53935 -0.00004 0.00000 -0.07775 -0.07780 -2.61715 D13 -2.87736 -0.00009 0.00000 -0.04596 -0.04593 -2.92329 D14 0.29527 -0.00013 0.00000 -0.06503 -0.06501 0.23026 D15 -1.16239 -0.00040 0.00000 -0.05474 -0.05468 -1.21707 D16 2.01024 -0.00043 0.00000 -0.07381 -0.07376 1.93648 D17 -1.09339 -0.00030 0.00000 -0.02284 -0.02264 -1.11604 D18 0.99865 -0.00022 0.00000 -0.01674 -0.01696 0.98169 D19 3.05803 -0.00023 0.00000 -0.02015 -0.02013 3.03790 D20 -0.09736 0.00009 0.00000 0.09038 0.09037 -0.00699 D21 3.04765 0.00014 0.00000 0.10533 0.10533 -3.13021 D22 3.01200 0.00012 0.00000 0.11016 0.11017 3.12217 D23 -0.12618 0.00017 0.00000 0.12511 0.12513 -0.00105 D24 -0.03799 0.00002 0.00000 0.01617 0.01616 -0.02182 D25 3.10530 0.00001 0.00000 0.01624 0.01624 3.12154 D26 3.13756 -0.00001 0.00000 -0.00471 -0.00470 3.13286 D27 -0.00233 -0.00002 0.00000 -0.00464 -0.00463 -0.00696 D28 -0.41014 -0.00019 0.00000 -0.07494 -0.07494 -0.48507 D29 3.09375 -0.00015 0.00000 -0.06147 -0.06155 3.03220 D30 2.72810 -0.00024 0.00000 -0.08960 -0.08955 2.63855 D31 -0.05120 -0.00020 0.00000 -0.07613 -0.07616 -0.12736 D32 -3.13605 -0.00001 0.00000 -0.00372 -0.00371 -3.13976 D33 -0.00564 -0.00003 0.00000 -0.00340 -0.00339 -0.00903 D34 0.00917 0.00004 0.00000 0.01214 0.01213 0.02130 D35 3.13958 0.00003 0.00000 0.01246 0.01245 -3.13115 D36 0.47738 0.00012 0.00000 0.01879 0.01858 0.49596 D37 -2.79164 0.00001 0.00000 0.01425 0.01413 -2.77751 D38 -3.04156 0.00008 0.00000 0.00440 0.00426 -3.03730 D39 -0.02740 -0.00003 0.00000 -0.00014 -0.00019 -0.02759 D40 -1.87824 0.00009 0.00000 0.02770 0.02770 -1.85053 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.200150 0.001800 NO RMS Displacement 0.071797 0.001200 NO Predicted change in Energy=-1.240264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051774 0.812565 0.016561 2 6 0 0.405124 0.110745 -1.095972 3 6 0 0.837767 -1.304077 -0.943247 4 6 0 0.156304 -2.058743 0.141603 5 6 0 -0.843374 -1.288634 0.913532 6 6 0 -0.704246 0.086003 1.034013 7 1 0 2.269481 -1.262099 -2.527745 8 1 0 -0.047690 1.896979 0.032399 9 1 0 0.719167 0.635258 -2.000445 10 6 0 1.786865 -1.818678 -1.737163 11 6 0 0.427191 -3.339961 0.432671 12 1 0 -1.428591 -1.851136 1.641749 13 1 0 -1.199010 0.624231 1.843046 14 1 0 -0.070140 -3.886876 1.220085 15 1 0 2.147450 -2.834851 -1.653259 16 1 0 1.155082 -3.934130 -0.098977 17 16 0 -2.204286 -1.255496 -0.974908 18 8 0 -1.327712 -0.375956 -1.762953 19 8 0 -2.552562 -2.626486 -1.158872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392493 0.000000 3 C 2.488511 1.487356 0.000000 4 C 2.881552 2.510016 1.486880 0.000000 5 C 2.417897 2.748657 2.504815 1.479289 0.000000 6 C 1.410256 2.401698 2.867000 2.477272 1.386903 7 H 4.020689 2.722223 2.135931 3.496509 4.640361 8 H 1.084537 2.160762 3.461601 3.962483 3.399653 9 H 2.166587 1.091700 2.211958 3.487524 3.825462 10 C 3.657811 2.458253 1.340114 2.499224 3.771643 11 C 4.200717 3.774203 2.491293 1.341499 2.460387 12 H 3.410596 3.834919 3.481071 2.192130 1.090499 13 H 2.165103 3.387439 3.953513 3.454003 2.156277 14 H 4.851139 4.644456 3.489290 2.134589 2.728136 15 H 4.574770 3.467392 2.136037 2.790795 4.233701 16 H 4.899078 4.232901 2.780406 2.138343 3.466647 17 S 3.145345 2.947930 3.042606 2.732067 2.327957 18 O 2.491439 1.919495 2.494520 2.943027 2.868995 19 O 4.411650 4.030422 3.645490 3.058027 3.001005 6 7 8 9 10 6 C 0.000000 7 H 4.831827 0.000000 8 H 2.171159 4.680105 0.000000 9 H 3.396428 2.506288 2.512462 0.000000 10 C 4.184838 1.080610 4.505890 2.689070 0.000000 11 C 3.657730 4.059015 5.273638 4.669868 2.978455 12 H 2.155580 5.604229 4.306420 4.905161 4.664468 13 H 1.090420 5.890032 2.494768 4.295573 5.263189 14 H 4.027466 5.139018 5.904581 5.607541 4.058476 15 H 4.887227 1.803654 5.481815 3.768578 1.081512 16 H 4.571896 3.778962 5.955312 4.968391 2.749171 17 S 2.843502 4.735602 3.950148 3.629498 4.102133 18 O 2.902608 3.782850 3.166697 2.295359 3.432595 19 O 3.947482 5.194947 5.306152 4.695896 4.451697 11 12 13 14 15 11 C 0.000000 12 H 2.668782 0.000000 13 H 4.510932 2.494127 0.000000 14 H 1.080035 2.483431 4.691750 0.000000 15 H 2.750551 4.961133 5.948797 3.778964 0.000000 16 H 1.079588 3.747580 5.485605 1.800924 2.146859 17 S 3.640184 2.793454 3.533387 4.036921 4.678902 18 O 4.084822 3.711917 3.744351 4.775622 4.258515 19 O 3.452678 3.115760 4.627179 3.662026 4.730534 16 17 18 19 16 H 0.000000 17 S 4.384938 0.000000 18 O 4.646900 1.470710 0.000000 19 O 4.071847 1.426448 2.632501 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 -0.425262 -2.054950 0.570225 2 6 0 -0.916747 -1.380332 -0.544390 3 6 0 -1.416535 0.012723 -0.396620 4 6 0 -0.770620 0.803559 0.684205 5 6 0 0.265849 0.085383 1.457673 6 6 0 0.192956 -1.293847 1.583809 7 1 0 -2.846668 -0.104236 -1.978784 8 1 0 -0.377321 -3.138240 0.590366 9 1 0 -1.206466 -1.922939 -1.446305 10 6 0 -2.390259 0.478024 -1.191140 11 6 0 -1.102249 2.071478 0.970602 12 1 0 0.824376 0.678226 2.182775 13 1 0 0.714021 -1.804470 2.394222 14 1 0 -0.630682 2.644778 1.755094 15 1 0 -2.799046 1.476069 -1.110720 16 1 0 -1.858491 2.627918 0.437700 17 16 0 1.624304 0.109925 -0.432666 18 8 0 0.789880 -0.813801 -1.215900 19 8 0 1.906197 1.495284 -0.622583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942734 1.0992477 0.9363701 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4835580649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 -0.006283 0.010138 -0.025984 Ang= -3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954853472933E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432983 0.000136632 -0.000327393 2 6 0.000421938 0.000205440 -0.000021609 3 6 0.000217800 -0.000212240 -0.000160720 4 6 0.000099119 -0.000342178 0.000032026 5 6 -0.000147606 -0.000344651 0.000430330 6 6 -0.000282937 -0.000057163 -0.000246864 7 1 -0.000001563 0.000013655 0.000008044 8 1 -0.000019418 -0.000039080 0.000023866 9 1 0.000152909 -0.000036674 -0.000002479 10 6 -0.000102399 -0.000032120 0.000181119 11 6 -0.000059100 0.000133377 -0.000188118 12 1 0.000108033 0.000023129 0.000084021 13 1 0.000062491 -0.000010291 -0.000002960 14 1 0.000014667 0.000005023 -0.000000015 15 1 -0.000044847 -0.000011645 0.000008232 16 1 0.000014851 0.000042970 0.000005664 17 16 0.000097918 -0.000197018 0.000095553 18 8 -0.000208501 0.000458986 -0.000120958 19 8 0.000109628 0.000263847 0.000202259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458986 RMS 0.000180421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281039 RMS 0.000235786 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06068 0.00223 0.01031 0.01151 0.01417 Eigenvalues --- 0.01673 0.01809 0.01927 0.01976 0.02144 Eigenvalues --- 0.02398 0.02882 0.04062 0.04418 0.04569 Eigenvalues --- 0.05065 0.06697 0.07869 0.08383 0.08542 Eigenvalues --- 0.08595 0.10206 0.10443 0.10684 0.10805 Eigenvalues --- 0.10913 0.13753 0.14680 0.14874 0.15769 Eigenvalues --- 0.17983 0.20691 0.26028 0.26405 0.26847 Eigenvalues --- 0.26903 0.27278 0.27933 0.28019 0.28077 Eigenvalues --- 0.31141 0.36977 0.37459 0.39334 0.45797 Eigenvalues --- 0.50330 0.57440 0.61474 0.72759 0.75621 Eigenvalues --- 0.77286 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.77169 -0.19726 0.18930 -0.18923 0.17275 D11 D30 D37 D4 D12 1 0.16620 -0.16283 0.15966 -0.14226 0.13822 RFO step: Lambda0=2.233868437D-10 Lambda=-2.60744955D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00672434 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63143 -0.00006 0.00000 0.00065 0.00066 2.63209 R2 2.66500 0.00037 0.00000 -0.00038 -0.00038 2.66462 R3 2.04948 -0.00004 0.00000 -0.00020 -0.00020 2.04928 R4 2.81070 0.00040 0.00000 0.00064 0.00064 2.81134 R5 2.06301 0.00003 0.00000 0.00002 0.00002 2.06303 R6 3.62732 -0.00019 0.00000 -0.00384 -0.00384 3.62348 R7 2.80980 0.00009 0.00000 0.00016 0.00015 2.80995 R8 2.53245 -0.00021 0.00000 -0.00025 -0.00025 2.53220 R9 2.79545 0.00014 0.00000 0.00022 0.00022 2.79567 R10 2.53507 -0.00022 0.00000 -0.00022 -0.00022 2.53484 R11 2.62087 0.00025 0.00000 0.00063 0.00063 2.62150 R12 2.06074 -0.00001 0.00000 -0.00011 -0.00011 2.06064 R13 2.06059 -0.00004 0.00000 0.00001 0.00001 2.06061 R14 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R15 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R16 2.04097 -0.00001 0.00000 0.00000 0.00000 2.04098 R17 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R18 2.77924 0.00000 0.00000 0.00135 0.00135 2.78059 R19 2.69560 -0.00031 0.00000 -0.00028 -0.00028 2.69532 A1 2.05846 -0.00010 0.00000 0.00012 0.00012 2.05857 A2 2.11108 0.00007 0.00000 0.00015 0.00015 2.11123 A3 2.10174 0.00004 0.00000 0.00003 0.00004 2.10177 A4 2.08613 -0.00007 0.00000 0.00007 0.00007 2.08620 A5 2.11083 0.00023 0.00000 0.00074 0.00075 2.11158 A6 1.68022 -0.00083 0.00000 -0.00683 -0.00683 1.67339 A7 2.04701 -0.00011 0.00000 -0.00124 -0.00124 2.04577 A8 1.62791 0.00047 0.00000 0.00525 0.00525 1.63316 A9 1.66456 0.00023 0.00000 0.00323 0.00324 1.66780 A10 2.00910 0.00022 0.00000 0.00099 0.00098 2.01007 A11 2.10650 0.00008 0.00000 0.00017 0.00017 2.10668 A12 2.16752 -0.00030 0.00000 -0.00116 -0.00116 2.16636 A13 2.01111 0.00000 0.00000 0.00027 0.00026 2.01137 A14 2.15376 -0.00018 0.00000 -0.00095 -0.00094 2.15282 A15 2.11816 0.00018 0.00000 0.00071 0.00072 2.11888 A16 2.08694 -0.00015 0.00000 0.00103 0.00102 2.08796 A17 2.02928 0.00009 0.00000 -0.00027 -0.00026 2.02902 A18 2.10259 0.00008 0.00000 -0.00042 -0.00042 2.10218 A19 2.08792 0.00027 0.00000 0.00145 0.00144 2.08936 A20 2.08394 -0.00013 0.00000 -0.00044 -0.00044 2.08350 A21 2.10385 -0.00011 0.00000 -0.00074 -0.00074 2.10311 A22 2.15549 0.00001 0.00000 0.00013 0.00013 2.15562 A23 2.15432 -0.00004 0.00000 -0.00030 -0.00030 2.15402 A24 1.97338 0.00003 0.00000 0.00017 0.00017 1.97355 A25 2.15177 0.00003 0.00000 0.00015 0.00015 2.15191 A26 2.15908 -0.00005 0.00000 -0.00023 -0.00023 2.15885 A27 1.97230 0.00002 0.00000 0.00009 0.00009 1.97238 A28 2.27997 0.00030 0.00000 0.00131 0.00131 2.28128 A29 2.09845 -0.00128 0.00000 -0.00250 -0.00250 2.09595 D1 -0.53701 0.00020 0.00000 0.00432 0.00432 -0.53269 D2 2.90975 0.00005 0.00000 0.00615 0.00615 2.91590 D3 1.16236 0.00025 0.00000 0.00645 0.00645 1.16881 D4 2.76915 0.00010 0.00000 0.00221 0.00221 2.77136 D5 -0.06728 -0.00005 0.00000 0.00405 0.00405 -0.06323 D6 -1.81467 0.00015 0.00000 0.00434 0.00434 -1.81033 D7 0.02479 0.00009 0.00000 -0.00223 -0.00223 0.02255 D8 -2.98644 -0.00010 0.00000 -0.00448 -0.00448 -2.99092 D9 3.00274 0.00019 0.00000 -0.00013 -0.00013 3.00260 D10 -0.00850 0.00000 0.00000 -0.00237 -0.00237 -0.01087 D11 0.51249 -0.00024 0.00000 0.00082 0.00082 0.51331 D12 -2.61715 -0.00022 0.00000 0.00148 0.00148 -2.61567 D13 -2.92329 -0.00003 0.00000 -0.00061 -0.00061 -2.92390 D14 0.23026 -0.00002 0.00000 0.00005 0.00005 0.23031 D15 -1.21707 0.00046 0.00000 0.00567 0.00567 -1.21140 D16 1.93648 0.00048 0.00000 0.00633 0.00632 1.94281 D17 -1.11604 0.00027 0.00000 -0.00498 -0.00497 -1.12101 D18 0.98169 0.00017 0.00000 -0.00495 -0.00497 0.97672 D19 3.03790 0.00014 0.00000 -0.00512 -0.00511 3.03279 D20 -0.00699 0.00014 0.00000 -0.00704 -0.00704 -0.01403 D21 -3.13021 0.00010 0.00000 -0.00905 -0.00905 -3.13926 D22 3.12217 0.00013 0.00000 -0.00771 -0.00771 3.11446 D23 -0.00105 0.00009 0.00000 -0.00972 -0.00972 -0.01077 D24 -0.02182 0.00000 0.00000 -0.00011 -0.00011 -0.02193 D25 3.12154 0.00002 0.00000 0.00018 0.00018 3.12172 D26 3.13286 0.00001 0.00000 0.00060 0.00060 3.13346 D27 -0.00696 0.00003 0.00000 0.00088 0.00088 -0.00608 D28 -0.48507 0.00016 0.00000 0.00931 0.00931 -0.47576 D29 3.03220 0.00008 0.00000 0.00846 0.00846 3.04066 D30 2.63855 0.00019 0.00000 0.01126 0.01126 2.64981 D31 -0.12736 0.00011 0.00000 0.01041 0.01041 -0.11695 D32 -3.13976 0.00001 0.00000 0.00082 0.00082 -3.13894 D33 -0.00903 0.00004 0.00000 0.00120 0.00120 -0.00783 D34 0.02130 -0.00003 0.00000 -0.00131 -0.00131 0.01999 D35 -3.13115 0.00000 0.00000 -0.00093 -0.00093 -3.13208 D36 0.49596 -0.00022 0.00000 -0.00439 -0.00440 0.49156 D37 -2.77751 -0.00004 0.00000 -0.00210 -0.00210 -2.77961 D38 -3.03730 -0.00014 0.00000 -0.00346 -0.00346 -3.04076 D39 -0.02759 0.00005 0.00000 -0.00116 -0.00116 -0.02875 D40 -1.85053 0.00026 0.00000 0.00651 0.00651 -1.84402 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.019878 0.001800 NO RMS Displacement 0.006715 0.001200 NO Predicted change in Energy=-1.305296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056782 0.813025 0.011811 2 6 0 0.403900 0.109907 -1.098774 3 6 0 0.838816 -1.304211 -0.942707 4 6 0 0.156303 -2.059813 0.140942 5 6 0 -0.840791 -1.289240 0.915967 6 6 0 -0.705413 0.086535 1.031494 7 1 0 2.276111 -1.261871 -2.522087 8 1 0 -0.056602 1.897375 0.025130 9 1 0 0.720780 0.632779 -2.003220 10 6 0 1.791625 -1.818117 -1.732399 11 6 0 0.423315 -3.343034 0.426167 12 1 0 -1.420808 -1.850869 1.648918 13 1 0 -1.199211 0.625198 1.840836 14 1 0 -0.074634 -3.891761 1.211932 15 1 0 2.153443 -2.833662 -1.645657 16 1 0 1.148776 -3.937066 -0.108967 17 16 0 -2.203673 -1.251863 -0.968743 18 8 0 -1.330504 -0.370781 -1.760171 19 8 0 -2.549603 -2.623872 -1.148352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392839 0.000000 3 C 2.489155 1.487696 0.000000 4 C 2.883622 2.511152 1.486961 0.000000 5 C 2.419025 2.750645 2.505189 1.479406 0.000000 6 C 1.410057 2.401908 2.866406 2.478396 1.387238 7 H 4.020973 2.722641 2.135896 3.496001 4.640694 8 H 1.084432 2.161079 3.462461 3.964603 3.400450 9 H 2.167359 1.091710 2.211459 3.487996 3.828095 10 C 3.658112 2.458564 1.339984 2.498419 3.771361 11 C 4.204165 3.774734 2.490633 1.341381 2.460881 12 H 3.411307 3.837188 3.481560 2.192015 1.090442 13 H 2.164661 3.387742 3.952757 3.454901 2.156135 14 H 4.855472 4.645611 3.488878 2.134568 2.729049 15 H 4.574999 3.467648 2.135791 2.789148 4.232327 16 H 4.902175 4.232322 2.779051 2.138115 3.466966 17 S 3.135983 2.944616 3.043050 2.730141 2.326151 18 O 2.482677 1.917463 2.499098 2.945786 2.871429 19 O 4.401409 4.024822 3.642139 3.049979 2.993776 6 7 8 9 10 6 C 0.000000 7 H 4.830695 0.000000 8 H 2.170914 4.680887 0.000000 9 H 3.397337 2.505589 2.513510 0.000000 10 C 4.183538 1.080622 4.506632 2.688297 0.000000 11 C 3.660927 4.056636 5.277598 4.668778 2.976079 12 H 2.155583 5.604589 4.306632 4.908464 4.664129 13 H 1.090427 5.888463 2.494149 4.296882 5.261454 14 H 4.032031 5.136655 5.909561 5.607258 4.056107 15 H 4.885462 1.803803 5.482567 3.767836 1.081558 16 H 4.574716 3.775011 5.959163 4.965366 2.745675 17 S 2.834967 4.741460 3.938959 3.629662 4.106850 18 O 2.897114 3.792391 3.155100 2.296513 3.441401 19 O 3.936886 5.199011 5.294695 4.693824 4.453831 11 12 13 14 15 11 C 0.000000 12 H 2.668795 0.000000 13 H 4.514504 2.493360 0.000000 14 H 1.080038 2.483622 4.697138 0.000000 15 H 2.746863 4.959373 5.946397 3.774879 0.000000 16 H 1.079600 3.747685 5.488992 1.800988 2.142026 17 S 3.635909 2.797112 3.525059 4.032023 4.684523 18 O 4.085369 3.717621 3.738511 4.775763 4.268113 19 O 3.440137 3.113909 4.616846 3.647459 4.733917 16 17 18 19 16 H 0.000000 17 S 4.380462 0.000000 18 O 4.646687 1.471424 0.000000 19 O 4.059903 1.426302 2.633809 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 -0.394730 -2.055334 0.578081 2 6 0 -0.903425 -1.391583 -0.535770 3 6 0 -1.419871 -0.004041 -0.389996 4 6 0 -0.775877 0.801117 0.681473 5 6 0 0.270028 0.098283 1.456553 6 6 0 0.216731 -1.281863 1.586109 7 1 0 -2.862650 -0.146547 -1.958476 8 1 0 -0.330921 -3.137630 0.601693 9 1 0 -1.194953 -1.941130 -1.432900 10 6 0 -2.406542 0.445045 -1.177625 11 6 0 -1.116141 2.069157 0.956426 12 1 0 0.820805 0.700309 2.179930 13 1 0 0.746789 -1.782486 2.396939 14 1 0 -0.646178 2.653996 1.733329 15 1 0 -2.826992 1.438340 -1.097915 16 1 0 -1.878892 2.614129 0.420934 17 16 0 1.620174 0.122535 -0.437515 18 8 0 0.795198 -0.816210 -1.214215 19 8 0 1.883448 1.510682 -0.632634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957345 1.1016046 0.9362869 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5569041498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002838 -0.002173 -0.005345 Ang= 0.74 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) = 0.953550415977E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070696 0.000007961 0.000073470 2 6 0.000009713 -0.000017984 -0.000061288 3 6 0.000005901 -0.000020491 -0.000020389 4 6 0.000019244 0.000002353 0.000025533 5 6 -0.000019522 -0.000018667 -0.000022918 6 6 0.000020729 0.000057244 -0.000013706 7 1 0.000000477 0.000000719 0.000000612 8 1 0.000005176 -0.000000212 0.000005483 9 1 0.000023833 0.000018345 0.000011064 10 6 -0.000011493 -0.000003004 0.000000781 11 6 -0.000008607 0.000001620 -0.000012738 12 1 0.000005047 0.000002445 0.000001435 13 1 0.000007202 -0.000000666 0.000003049 14 1 0.000000978 0.000000111 -0.000000172 15 1 -0.000003403 -0.000001867 -0.000000300 16 1 0.000000588 0.000001771 0.000000300 17 16 -0.000051000 -0.000055892 0.000080492 18 8 0.000073380 0.000032552 -0.000061594 19 8 -0.000007548 -0.000006339 -0.000009113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080492 RMS 0.000028372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110400 RMS 0.000018154 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05838 0.00221 0.01026 0.01148 0.01342 Eigenvalues --- 0.01667 0.01805 0.01924 0.01970 0.02124 Eigenvalues --- 0.02398 0.02883 0.04052 0.04417 0.04565 Eigenvalues --- 0.05095 0.06704 0.07875 0.08392 0.08542 Eigenvalues --- 0.08596 0.10207 0.10443 0.10684 0.10805 Eigenvalues --- 0.10913 0.13757 0.14685 0.14875 0.15788 Eigenvalues --- 0.17981 0.20887 0.26029 0.26405 0.26847 Eigenvalues --- 0.26902 0.27277 0.27933 0.28021 0.28081 Eigenvalues --- 0.31023 0.36975 0.37467 0.39332 0.45794 Eigenvalues --- 0.50338 0.57450 0.61547 0.72785 0.75621 Eigenvalues --- 0.77289 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.77610 -0.19169 0.18929 -0.17998 0.17531 D11 D37 D30 D4 R2 1 0.16268 0.16193 -0.14813 -0.13957 -0.13822 RFO step: Lambda0=3.600676072D-08 Lambda=-2.16652451D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055338 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 0.00007 0.00000 0.00007 0.00007 2.63215 R2 2.66462 -0.00005 0.00000 -0.00009 -0.00009 2.66454 R3 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81134 0.00001 0.00000 0.00000 0.00000 2.81134 R5 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R6 3.62348 -0.00001 0.00000 0.00042 0.00042 3.62390 R7 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R8 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00001 0.00000 0.00000 0.00000 2.79567 R10 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R11 2.62150 0.00003 0.00000 0.00001 0.00001 2.62151 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R13 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R16 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78059 0.00011 0.00000 0.00018 0.00018 2.78077 R19 2.69532 0.00001 0.00000 0.00002 0.00002 2.69534 A1 2.05857 0.00000 0.00000 0.00013 0.00013 2.05870 A2 2.11123 0.00000 0.00000 -0.00006 -0.00006 2.11117 A3 2.10177 -0.00001 0.00000 -0.00002 -0.00002 2.10176 A4 2.08620 0.00001 0.00000 0.00018 0.00018 2.08639 A5 2.11158 -0.00001 0.00000 -0.00022 -0.00022 2.11136 A6 1.67339 0.00001 0.00000 0.00000 0.00000 1.67339 A7 2.04577 0.00001 0.00000 0.00001 0.00001 2.04578 A8 1.63316 -0.00004 0.00000 -0.00063 -0.00063 1.63254 A9 1.66780 0.00003 0.00000 0.00069 0.00069 1.66849 A10 2.01007 -0.00002 0.00000 -0.00001 -0.00001 2.01007 A11 2.10668 0.00002 0.00000 0.00006 0.00006 2.10674 A12 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A13 2.01137 0.00001 0.00000 0.00006 0.00006 2.01143 A14 2.15282 -0.00001 0.00000 -0.00006 -0.00006 2.15276 A15 2.11888 0.00000 0.00000 0.00001 0.00001 2.11888 A16 2.08796 0.00001 0.00000 0.00005 0.00005 2.08801 A17 2.02902 -0.00001 0.00000 -0.00004 -0.00004 2.02898 A18 2.10218 -0.00001 0.00000 -0.00006 -0.00006 2.10212 A19 2.08936 -0.00001 0.00000 -0.00004 -0.00005 2.08931 A20 2.08350 0.00000 0.00000 0.00005 0.00005 2.08355 A21 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A22 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A23 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A24 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15191 0.00000 0.00000 0.00002 0.00002 2.15194 A26 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28128 -0.00001 0.00000 -0.00017 -0.00017 2.28111 A29 2.09595 -0.00002 0.00000 0.00002 0.00002 2.09597 D1 -0.53269 0.00001 0.00000 0.00069 0.00069 -0.53200 D2 2.91590 0.00001 0.00000 0.00077 0.00077 2.91668 D3 1.16881 -0.00003 0.00000 0.00000 0.00000 1.16880 D4 2.77136 0.00001 0.00000 0.00035 0.00035 2.77171 D5 -0.06323 0.00000 0.00000 0.00043 0.00043 -0.06280 D6 -1.81033 -0.00003 0.00000 -0.00034 -0.00034 -1.81067 D7 0.02255 -0.00001 0.00000 -0.00024 -0.00024 0.02232 D8 -2.99092 -0.00001 0.00000 -0.00039 -0.00039 -2.99131 D9 3.00260 -0.00001 0.00000 0.00010 0.00010 3.00271 D10 -0.01087 0.00000 0.00000 -0.00005 -0.00005 -0.01092 D11 0.51331 -0.00001 0.00000 -0.00089 -0.00089 0.51242 D12 -2.61567 -0.00001 0.00000 -0.00122 -0.00122 -2.61689 D13 -2.92390 -0.00001 0.00000 -0.00101 -0.00101 -2.92491 D14 0.23031 -0.00001 0.00000 -0.00134 -0.00134 0.22897 D15 -1.21140 0.00000 0.00000 -0.00056 -0.00056 -1.21196 D16 1.94281 0.00000 0.00000 -0.00088 -0.00088 1.94192 D17 -1.12101 0.00000 0.00000 0.00041 0.00041 -1.12060 D18 0.97672 0.00000 0.00000 0.00050 0.00050 0.97722 D19 3.03279 0.00000 0.00000 0.00051 0.00051 3.03330 D20 -0.01403 0.00000 0.00000 0.00057 0.00057 -0.01346 D21 -3.13926 -0.00001 0.00000 0.00018 0.00018 -3.13908 D22 3.11446 0.00000 0.00000 0.00091 0.00091 3.11537 D23 -0.01077 0.00000 0.00000 0.00052 0.00052 -0.01025 D24 -0.02193 0.00000 0.00000 0.00030 0.00030 -0.02163 D25 3.12172 0.00000 0.00000 0.00035 0.00035 3.12207 D26 3.13346 0.00000 0.00000 -0.00006 -0.00006 3.13340 D27 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D28 -0.47576 0.00000 0.00000 -0.00015 -0.00015 -0.47591 D29 3.04066 0.00000 0.00000 0.00000 0.00000 3.04066 D30 2.64981 0.00000 0.00000 0.00023 0.00023 2.65005 D31 -0.11695 0.00001 0.00000 0.00038 0.00038 -0.11657 D32 -3.13894 0.00000 0.00000 0.00023 0.00023 -3.13872 D33 -0.00783 0.00000 0.00000 0.00036 0.00036 -0.00746 D34 0.01999 0.00000 0.00000 -0.00019 -0.00019 0.01980 D35 -3.13208 0.00000 0.00000 -0.00006 -0.00006 -3.13213 D36 0.49156 0.00001 0.00000 -0.00006 -0.00006 0.49150 D37 -2.77961 0.00000 0.00000 0.00010 0.00010 -2.77951 D38 -3.04076 0.00000 0.00000 -0.00021 -0.00021 -3.04097 D39 -0.02875 0.00000 0.00000 -0.00005 -0.00005 -0.02880 D40 -1.84402 -0.00002 0.00000 -0.00066 -0.00066 -1.84469 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-9.032277D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057011 0.813176 0.011968 2 6 0 0.404278 0.110140 -1.098460 3 6 0 0.838891 -1.304094 -0.942609 4 6 0 0.156452 -2.059608 0.141167 5 6 0 -0.840819 -1.289121 0.916047 6 6 0 -0.705684 0.086685 1.031560 7 1 0 2.275525 -1.262226 -2.522600 8 1 0 -0.056917 1.897532 0.025283 9 1 0 0.721866 0.633318 -2.002484 10 6 0 1.791104 -1.818350 -1.732786 11 6 0 0.423409 -3.342857 0.426307 12 1 0 -1.420721 -1.850792 1.649053 13 1 0 -1.199584 0.625279 1.840882 14 1 0 -0.074577 -3.891643 1.212004 15 1 0 2.152415 -2.834106 -1.646364 16 1 0 1.148965 -3.936824 -0.108774 17 16 0 -2.203311 -1.252287 -0.968939 18 8 0 -1.329947 -0.371291 -1.760429 19 8 0 -2.549287 -2.624274 -1.148707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392874 0.000000 3 C 2.489316 1.487695 0.000000 4 C 2.883600 2.511154 1.486974 0.000000 5 C 2.418959 2.750715 2.505244 1.479405 0.000000 6 C 1.410011 2.401988 2.866587 2.478437 1.387244 7 H 4.021450 2.722706 2.135894 3.495989 4.640756 8 H 1.084437 2.161080 3.462614 3.964582 3.400399 9 H 2.167260 1.091713 2.211469 3.488091 3.828260 10 C 3.658501 2.458603 1.339981 2.498398 3.771395 11 C 4.204175 3.774714 2.490604 1.341379 2.460884 12 H 3.411228 3.837278 3.481585 2.191986 1.090440 13 H 2.164649 3.387842 3.952934 3.454922 2.156145 14 H 4.855483 4.645623 3.488866 2.134577 2.729073 15 H 4.575401 3.467675 2.135780 2.789083 4.232302 16 H 4.902189 4.232251 2.778973 2.138104 3.466962 17 S 3.136068 2.944912 3.042757 2.729943 2.326138 18 O 2.482886 1.917686 2.498562 2.945482 2.871443 19 O 4.401666 4.025306 3.642128 3.050188 2.994112 6 7 8 9 10 6 C 0.000000 7 H 4.831068 0.000000 8 H 2.170865 4.681459 0.000000 9 H 3.397370 2.505487 2.513280 0.000000 10 C 4.183864 1.080622 4.507079 2.688249 0.000000 11 C 3.661003 4.056527 5.277614 4.668840 2.975969 12 H 2.155549 5.604582 4.306567 4.908686 4.664087 13 H 1.090424 5.888891 2.494136 4.296917 5.261810 14 H 4.032115 5.136544 5.909582 5.607363 4.055995 15 H 4.885799 1.803816 5.483060 3.767801 1.081561 16 H 4.574790 3.774807 5.959180 4.965354 2.745485 17 S 2.835089 4.740668 3.939142 3.630479 4.106001 18 O 2.897352 3.791319 3.155460 2.297339 3.440306 19 O 3.937224 5.198227 5.294987 4.694814 4.453050 11 12 13 14 15 11 C 0.000000 12 H 2.668742 0.000000 13 H 4.514558 2.493317 0.000000 14 H 1.080036 2.483584 4.697203 0.000000 15 H 2.746681 4.959232 5.946775 3.774672 0.000000 16 H 1.079601 3.747635 5.489046 1.800986 2.141747 17 S 3.635499 2.797238 3.525312 4.031653 4.683312 18 O 4.084884 3.717759 3.738929 4.775374 4.266769 19 O 3.440051 3.114385 4.617244 3.647378 4.732620 16 17 18 19 16 H 0.000000 17 S 4.379997 0.000000 18 O 4.646073 1.471521 0.000000 19 O 4.059718 1.426311 2.633804 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 -0.395545 -2.055630 0.577215 2 6 0 -0.904486 -1.391119 -0.536114 3 6 0 -1.419834 -0.003225 -0.389819 4 6 0 -0.775418 0.800910 0.682182 5 6 0 0.270273 0.097163 1.456721 6 6 0 0.216429 -1.283037 1.585540 7 1 0 -2.862105 -0.143574 -1.958959 8 1 0 -0.332272 -3.137975 0.600254 9 1 0 -1.197037 -1.940371 -1.433094 10 6 0 -2.405694 0.447221 -1.177682 11 6 0 -1.114891 2.069033 0.957722 12 1 0 0.821297 0.698529 2.180455 13 1 0 0.746315 -1.784315 2.396074 14 1 0 -0.644538 2.653255 1.734851 15 1 0 -2.825078 1.440954 -1.097766 16 1 0 -1.877432 2.614654 0.422588 17 16 0 1.619963 0.122145 -0.437646 18 8 0 0.794227 -0.815643 -1.214878 19 8 0 1.884077 1.510221 -0.632204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955475 1.1017013 0.9364094 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5570141635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000279 -0.000052 0.000253 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) = 0.953540914639E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017030 0.000004256 0.000013631 2 6 0.000005506 -0.000004999 -0.000004912 3 6 0.000003136 -0.000003344 0.000000304 4 6 0.000002849 -0.000002058 -0.000001009 5 6 -0.000005536 -0.000016101 -0.000007479 6 6 0.000001589 0.000016478 -0.000003961 7 1 -0.000000125 -0.000000064 -0.000000088 8 1 0.000003641 0.000000506 0.000002007 9 1 -0.000004048 0.000000670 -0.000002373 10 6 -0.000002320 -0.000001403 -0.000001120 11 6 0.000002442 0.000001080 0.000002150 12 1 -0.000001829 -0.000000083 -0.000000371 13 1 0.000001059 -0.000000077 0.000000533 14 1 0.000000230 0.000000070 0.000000150 15 1 0.000000067 0.000000051 -0.000000157 16 1 -0.000000612 -0.000000318 -0.000000471 17 16 -0.000002997 -0.000004211 0.000021907 18 8 0.000014842 0.000008898 -0.000019290 19 8 -0.000000864 0.000000649 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021907 RMS 0.000006608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037198 RMS 0.000005941 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06037 0.00138 0.01036 0.01129 0.01356 Eigenvalues --- 0.01673 0.01808 0.01925 0.01977 0.02085 Eigenvalues --- 0.02416 0.02892 0.04050 0.04417 0.04565 Eigenvalues --- 0.05127 0.06723 0.07874 0.08419 0.08544 Eigenvalues --- 0.08596 0.10206 0.10443 0.10684 0.10806 Eigenvalues --- 0.10914 0.13757 0.14700 0.14875 0.15800 Eigenvalues --- 0.17980 0.21119 0.26029 0.26406 0.26847 Eigenvalues --- 0.26902 0.27275 0.27933 0.28024 0.28085 Eigenvalues --- 0.30889 0.36971 0.37461 0.39327 0.45786 Eigenvalues --- 0.50342 0.57456 0.61581 0.72790 0.75621 Eigenvalues --- 0.77287 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R18 D1 1 -0.78032 -0.19937 0.18938 0.17927 -0.16764 D37 D30 D11 R2 R1 1 0.16432 -0.14534 0.14308 -0.14080 0.13187 RFO step: Lambda0=6.495505699D-09 Lambda=-3.55158287D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082830 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00001 0.00000 -0.00002 -0.00002 2.63213 R2 2.66454 -0.00001 0.00000 0.00001 0.00001 2.66455 R3 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62390 -0.00001 0.00000 0.00037 0.00037 3.62427 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R11 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78077 0.00002 0.00000 0.00000 0.00000 2.78077 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 A1 2.05870 0.00000 0.00000 0.00002 0.00002 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A4 2.08639 0.00000 0.00000 0.00014 0.00014 2.08652 A5 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A6 1.67339 -0.00001 0.00000 0.00002 0.00002 1.67341 A7 2.04578 0.00000 0.00000 -0.00001 -0.00001 2.04577 A8 1.63254 0.00000 0.00000 -0.00026 -0.00026 1.63228 A9 1.66849 0.00001 0.00000 -0.00011 -0.00011 1.66838 A10 2.01007 0.00000 0.00000 0.00001 0.00001 2.01008 A11 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A12 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A14 2.15276 0.00000 0.00000 0.00003 0.00003 2.15279 A15 2.11888 0.00000 0.00000 -0.00003 -0.00003 2.11885 A16 2.08801 0.00000 0.00000 -0.00008 -0.00008 2.08793 A17 2.02898 0.00000 0.00000 0.00002 0.00002 2.02900 A18 2.10212 0.00000 0.00000 0.00002 0.00002 2.10214 A19 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08929 A20 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A21 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A22 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A23 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 0.00001 0.00001 2.28111 A29 2.09597 -0.00004 0.00000 -0.00027 -0.00027 2.09570 D1 -0.53200 0.00000 0.00000 0.00025 0.00025 -0.53175 D2 2.91668 0.00000 0.00000 -0.00013 -0.00013 2.91655 D3 1.16880 0.00000 0.00000 -0.00001 -0.00001 1.16879 D4 2.77171 0.00000 0.00000 0.00015 0.00015 2.77186 D5 -0.06280 0.00000 0.00000 -0.00024 -0.00024 -0.06304 D6 -1.81067 0.00000 0.00000 -0.00012 -0.00012 -1.81079 D7 0.02232 0.00000 0.00000 0.00010 0.00010 0.02242 D8 -2.99131 0.00000 0.00000 0.00010 0.00010 -2.99121 D9 3.00271 0.00000 0.00000 0.00021 0.00021 3.00291 D10 -0.01092 0.00000 0.00000 0.00020 0.00020 -0.01071 D11 0.51242 0.00000 0.00000 -0.00087 -0.00087 0.51154 D12 -2.61689 0.00000 0.00000 -0.00118 -0.00118 -2.61807 D13 -2.92491 0.00000 0.00000 -0.00050 -0.00050 -2.92542 D14 0.22897 0.00000 0.00000 -0.00081 -0.00081 0.22815 D15 -1.21196 0.00001 0.00000 -0.00077 -0.00077 -1.21272 D16 1.94192 0.00001 0.00000 -0.00107 -0.00107 1.94085 D17 -1.12060 0.00001 0.00000 0.00024 0.00024 -1.12036 D18 0.97722 0.00001 0.00000 0.00034 0.00034 0.97756 D19 3.03330 0.00001 0.00000 0.00028 0.00028 3.03358 D20 -0.01346 0.00000 0.00000 0.00107 0.00107 -0.01238 D21 -3.13908 0.00000 0.00000 0.00121 0.00121 -3.13787 D22 3.11537 0.00001 0.00000 0.00140 0.00140 3.11677 D23 -0.01025 0.00000 0.00000 0.00153 0.00153 -0.00872 D24 -0.02163 0.00000 0.00000 0.00025 0.00025 -0.02138 D25 3.12207 0.00000 0.00000 0.00025 0.00025 3.12232 D26 3.13340 0.00000 0.00000 -0.00009 -0.00009 3.13331 D27 -0.00609 0.00000 0.00000 -0.00009 -0.00009 -0.00618 D28 -0.47591 0.00000 0.00000 -0.00076 -0.00076 -0.47667 D29 3.04066 0.00000 0.00000 -0.00068 -0.00068 3.03998 D30 2.65005 0.00000 0.00000 -0.00089 -0.00089 2.64916 D31 -0.11657 0.00000 0.00000 -0.00080 -0.00080 -0.11737 D32 -3.13872 0.00000 0.00000 -0.00004 -0.00004 -3.13875 D33 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00747 D34 0.01980 0.00000 0.00000 0.00010 0.00010 0.01990 D35 -3.13213 0.00000 0.00000 0.00014 0.00014 -3.13200 D36 0.49150 0.00000 0.00000 0.00013 0.00013 0.49164 D37 -2.77951 0.00000 0.00000 0.00014 0.00014 -2.77938 D38 -3.04097 0.00000 0.00000 0.00004 0.00004 -3.04092 D39 -0.02880 0.00000 0.00000 0.00005 0.00005 -0.02875 D40 -1.84469 0.00000 0.00000 -0.00039 -0.00039 -1.84508 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002305 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-1.451036D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056964 0.813105 0.012326 2 6 0 0.404674 0.110253 -1.098061 3 6 0 0.838870 -1.304146 -0.942585 4 6 0 0.156605 -2.059605 0.141335 5 6 0 -0.841145 -1.289308 0.915799 6 6 0 -0.706062 0.086488 1.031566 7 1 0 2.274614 -1.262662 -2.523397 8 1 0 -0.056707 1.897460 0.025881 9 1 0 0.722502 0.633599 -2.001905 10 6 0 1.790362 -1.818720 -1.733431 11 6 0 0.424179 -3.342590 0.427073 12 1 0 -1.421379 -1.851106 1.648451 13 1 0 -1.200290 0.624979 1.840757 14 1 0 -0.073677 -3.891303 1.212904 15 1 0 2.151196 -2.834684 -1.647455 16 1 0 1.150174 -3.936395 -0.107590 17 16 0 -2.203054 -1.251898 -0.969415 18 8 0 -1.329507 -0.371020 -1.760834 19 8 0 -2.549342 -2.623788 -1.149302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392864 0.000000 3 C 2.489402 1.487690 0.000000 4 C 2.883525 2.511160 1.486972 0.000000 5 C 2.418955 2.750721 2.505247 1.479412 0.000000 6 C 1.410018 2.402002 2.866697 2.478391 1.387250 7 H 4.021810 2.722711 2.135895 3.495980 4.640769 8 H 1.084440 2.161071 3.462696 3.964492 3.400410 9 H 2.167238 1.091714 2.211460 3.488132 3.828258 10 C 3.658795 2.458610 1.339986 2.498386 3.771409 11 C 4.203964 3.774723 2.490620 1.341377 2.460866 12 H 3.411239 3.837281 3.481574 2.192009 1.090443 13 H 2.164658 3.387846 3.953060 3.454879 2.156159 14 H 4.855215 4.645624 3.488876 2.134574 2.729040 15 H 4.575719 3.467683 2.135788 2.789070 4.232324 16 H 4.901970 4.232277 2.779004 2.138103 3.466951 17 S 3.135881 2.944868 3.042491 2.730228 2.325989 18 O 2.483066 1.917883 2.498423 2.945861 2.871605 19 O 4.401540 4.025396 3.642000 3.050605 2.993896 6 7 8 9 10 6 C 0.000000 7 H 4.831397 0.000000 8 H 2.170872 4.681906 0.000000 9 H 3.397363 2.505356 2.513251 0.000000 10 C 4.184156 1.080623 4.507420 2.688172 0.000000 11 C 3.660796 4.056536 5.277341 4.668941 2.975973 12 H 2.155573 5.604547 4.306601 4.908675 4.664060 13 H 1.090423 5.889311 2.494146 4.296889 5.262174 14 H 4.031825 5.136552 5.909237 5.607462 4.055999 15 H 4.886136 1.803818 5.483437 3.767729 1.081562 16 H 4.574591 3.774830 5.958880 4.965499 2.745496 17 S 2.834817 4.739671 3.939019 3.630428 4.105164 18 O 2.897498 3.790279 3.155689 2.297415 3.439501 19 O 3.936935 5.197244 5.294900 4.694940 4.452231 11 12 13 14 15 11 C 0.000000 12 H 2.668776 0.000000 13 H 4.514310 2.493363 0.000000 14 H 1.080035 2.483627 4.696834 0.000000 15 H 2.746675 4.959205 5.947213 3.774673 0.000000 16 H 1.079602 3.747665 5.488795 1.800985 2.141728 17 S 3.636416 2.797014 3.524949 4.032768 4.682354 18 O 4.085655 3.717838 3.739006 4.776255 4.265887 19 O 3.441432 3.113962 4.616803 3.649045 4.731562 16 17 18 19 16 H 0.000000 17 S 4.381028 0.000000 18 O 4.646928 1.471520 0.000000 19 O 4.061345 1.426309 2.633805 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 -0.393469 -2.055837 0.577734 2 6 0 -0.903147 -1.392169 -0.535748 3 6 0 -1.419637 -0.004637 -0.390089 4 6 0 -0.776567 0.800217 0.682179 5 6 0 0.270128 0.097878 1.456651 6 6 0 0.217794 -1.282354 1.585818 7 1 0 -2.860446 -0.146243 -1.960460 8 1 0 -0.329192 -3.138118 0.601118 9 1 0 -1.195077 -1.941988 -1.432585 10 6 0 -2.405062 0.445034 -1.178946 11 6 0 -1.118089 2.067698 0.958126 12 1 0 0.820614 0.700040 2.180137 13 1 0 0.748312 -1.782873 2.396407 14 1 0 -0.648716 2.652411 1.735477 15 1 0 -2.825084 1.438550 -1.099681 16 1 0 -1.881494 2.612267 0.423153 17 16 0 1.619781 0.123560 -0.437551 18 8 0 0.795095 -0.815075 -1.214873 19 8 0 1.882765 1.511827 -0.632264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954057 1.1016424 0.9365300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553215645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000095 -0.000512 Ang= 0.06 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) = 0.953540842295E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002987 -0.000001256 0.000008048 2 6 0.000004682 -0.000002447 -0.000005763 3 6 -0.000002301 -0.000000509 -0.000004818 4 6 -0.000002030 -0.000001892 -0.000001581 5 6 0.000000220 0.000002557 0.000000993 6 6 0.000004005 0.000007814 -0.000002282 7 1 -0.000000119 0.000000029 -0.000000129 8 1 0.000000145 -0.000000268 0.000000301 9 1 0.000001688 0.000001370 0.000000372 10 6 0.000002659 0.000001222 0.000004006 11 6 -0.000000352 0.000000735 -0.000001794 12 1 0.000001345 -0.000000212 0.000000904 13 1 0.000000644 -0.000000028 0.000000253 14 1 -0.000000105 -0.000000016 0.000000064 15 1 -0.000000108 0.000000028 0.000000236 16 1 -0.000000258 0.000000090 -0.000000239 17 16 -0.000015386 -0.000006281 -0.000001036 18 8 0.000006269 0.000002906 0.000002925 19 8 0.000001989 -0.000003841 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015386 RMS 0.000003389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024737 RMS 0.000003967 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06260 0.00205 0.01065 0.01150 0.01288 Eigenvalues --- 0.01674 0.01796 0.01921 0.01970 0.02069 Eigenvalues --- 0.02411 0.02902 0.04024 0.04417 0.04564 Eigenvalues --- 0.05202 0.06737 0.07873 0.08466 0.08550 Eigenvalues --- 0.08596 0.10199 0.10443 0.10683 0.10805 Eigenvalues --- 0.10914 0.13764 0.14698 0.14874 0.15810 Eigenvalues --- 0.17978 0.21161 0.26028 0.26409 0.26847 Eigenvalues --- 0.26902 0.27273 0.27933 0.28025 0.28085 Eigenvalues --- 0.30746 0.36965 0.37452 0.39319 0.45776 Eigenvalues --- 0.50347 0.57460 0.61588 0.72785 0.75621 Eigenvalues --- 0.77287 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R18 D1 1 -0.78581 -0.19349 0.18743 0.18275 -0.17037 D37 D11 R2 D30 R1 1 0.15921 0.14956 -0.14308 -0.13614 0.13411 RFO step: Lambda0=8.753563846D-11 Lambda=-1.49508919D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042914 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R2 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62427 0.00001 0.00000 -0.00005 -0.00005 3.62422 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A5 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A6 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67339 A7 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A8 1.63228 -0.00001 0.00000 0.00007 0.00007 1.63235 A9 1.66838 0.00000 0.00000 0.00004 0.00004 1.66842 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A14 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A15 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A16 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A17 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A18 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09570 0.00002 0.00000 0.00013 0.00013 2.09584 D1 -0.53175 0.00000 0.00000 -0.00006 -0.00006 -0.53181 D2 2.91655 0.00000 0.00000 0.00004 0.00004 2.91659 D3 1.16879 0.00000 0.00000 0.00000 0.00000 1.16880 D4 2.77186 0.00000 0.00000 -0.00008 -0.00008 2.77178 D5 -0.06304 0.00000 0.00000 0.00003 0.00003 -0.06301 D6 -1.81079 0.00000 0.00000 -0.00001 -0.00001 -1.81080 D7 0.02242 0.00000 0.00000 -0.00009 -0.00009 0.02233 D8 -2.99121 0.00000 0.00000 -0.00010 -0.00010 -2.99131 D9 3.00291 0.00000 0.00000 -0.00008 -0.00008 3.00283 D10 -0.01071 0.00000 0.00000 -0.00009 -0.00009 -0.01081 D11 0.51154 0.00000 0.00000 0.00039 0.00039 0.51194 D12 -2.61807 0.00000 0.00000 0.00056 0.00056 -2.61751 D13 -2.92542 0.00000 0.00000 0.00029 0.00029 -2.92513 D14 0.22815 0.00000 0.00000 0.00045 0.00045 0.22861 D15 -1.21272 0.00000 0.00000 0.00037 0.00037 -1.21235 D16 1.94085 0.00000 0.00000 0.00054 0.00054 1.94139 D17 -1.12036 0.00000 0.00000 -0.00002 -0.00002 -1.12038 D18 0.97756 0.00000 0.00000 -0.00007 -0.00007 0.97750 D19 3.03358 0.00000 0.00000 -0.00003 -0.00003 3.03355 D20 -0.01238 0.00000 0.00000 -0.00054 -0.00054 -0.01292 D21 -3.13787 0.00000 0.00000 -0.00059 -0.00059 -3.13847 D22 3.11677 -0.00001 0.00000 -0.00071 -0.00071 3.11606 D23 -0.00872 0.00000 0.00000 -0.00076 -0.00076 -0.00949 D24 -0.02138 0.00000 0.00000 -0.00013 -0.00013 -0.02151 D25 3.12232 0.00000 0.00000 -0.00013 -0.00013 3.12219 D26 3.13331 0.00000 0.00000 0.00005 0.00005 3.13336 D27 -0.00618 0.00000 0.00000 0.00005 0.00005 -0.00613 D28 -0.47667 0.00000 0.00000 0.00041 0.00041 -0.47627 D29 3.03998 0.00000 0.00000 0.00037 0.00037 3.04035 D30 2.64916 0.00000 0.00000 0.00046 0.00046 2.64962 D31 -0.11737 0.00000 0.00000 0.00042 0.00042 -0.11695 D32 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D33 -0.00747 0.00000 0.00000 -0.00002 -0.00002 -0.00749 D34 0.01990 0.00000 0.00000 -0.00005 -0.00005 0.01985 D35 -3.13200 0.00000 0.00000 -0.00008 -0.00008 -3.13208 D36 0.49164 0.00000 0.00000 -0.00007 -0.00007 0.49157 D37 -2.77938 0.00000 0.00000 -0.00006 -0.00006 -2.77944 D38 -3.04092 0.00000 0.00000 -0.00003 -0.00003 -3.04095 D39 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D40 -1.84508 0.00000 0.00000 0.00015 0.00015 -1.84493 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-7.431672D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9561 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9611 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4215 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5489 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9707 -DE/DX = 0.0 ! ! A6 A(1,2,18) 95.8793 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2142 -DE/DX = 0.0 ! ! A8 A(3,2,18) 93.5226 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.5913 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.169 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7077 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1194 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2464 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4014 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6298 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2533 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4437 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7075 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3792 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5009 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5073 -DE/DX = 0.0 ! ! A23 A(3,10,15) 123.4155 -DE/DX = 0.0 ! ! A24 A(7,10,15) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2968 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.6918 -DE/DX = 0.0 ! ! A27 A(14,11,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6981 -DE/DX = 0.0 ! ! A29 A(2,18,17) 120.075 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4668 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1057 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 66.9669 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8157 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.6118 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -103.7506 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2846 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3836 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0543 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6139 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3093 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -150.0043 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.6141 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.0723 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -69.4839 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 111.2025 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -64.1918 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 56.0103 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) 173.8112 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7095 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.787 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.5776 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.4999 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.2249 -DE/DX = 0.0 ! ! D25 D(2,3,10,15) 178.8956 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.5255 -DE/DX = 0.0 ! ! D27 D(4,3,10,15) -0.3539 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.3113 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.1781 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.7857 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.7248 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8372 -DE/DX = 0.0 ! ! D33 D(3,4,11,16) -0.4279 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1405 -DE/DX = 0.0 ! ! D35 D(5,4,11,16) -179.4503 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1689 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2466 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.232 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6474 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) -105.7153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056964 0.813105 0.012326 2 6 0 0.404674 0.110253 -1.098061 3 6 0 0.838870 -1.304146 -0.942585 4 6 0 0.156605 -2.059605 0.141335 5 6 0 -0.841145 -1.289308 0.915799 6 6 0 -0.706062 0.086488 1.031566 7 1 0 2.274614 -1.262662 -2.523397 8 1 0 -0.056707 1.897460 0.025881 9 1 0 0.722502 0.633599 -2.001905 10 6 0 1.790362 -1.818720 -1.733431 11 6 0 0.424179 -3.342590 0.427073 12 1 0 -1.421379 -1.851106 1.648451 13 1 0 -1.200290 0.624979 1.840757 14 1 0 -0.073677 -3.891303 1.212904 15 1 0 2.151196 -2.834684 -1.647455 16 1 0 1.150174 -3.936395 -0.107590 17 16 0 -2.203054 -1.251898 -0.969415 18 8 0 -1.329507 -0.371020 -1.760834 19 8 0 -2.549342 -2.623788 -1.149302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392864 0.000000 3 C 2.489402 1.487690 0.000000 4 C 2.883525 2.511160 1.486972 0.000000 5 C 2.418955 2.750721 2.505247 1.479412 0.000000 6 C 1.410018 2.402002 2.866697 2.478391 1.387250 7 H 4.021810 2.722711 2.135895 3.495980 4.640769 8 H 1.084440 2.161071 3.462696 3.964492 3.400410 9 H 2.167238 1.091714 2.211460 3.488132 3.828258 10 C 3.658795 2.458610 1.339986 2.498386 3.771409 11 C 4.203964 3.774723 2.490620 1.341377 2.460866 12 H 3.411239 3.837281 3.481574 2.192009 1.090443 13 H 2.164658 3.387846 3.953060 3.454879 2.156159 14 H 4.855215 4.645624 3.488876 2.134574 2.729040 15 H 4.575719 3.467683 2.135788 2.789070 4.232324 16 H 4.901970 4.232277 2.779004 2.138103 3.466951 17 S 3.135881 2.944868 3.042491 2.730228 2.325989 18 O 2.483066 1.917883 2.498423 2.945861 2.871605 19 O 4.401540 4.025396 3.642000 3.050605 2.993896 6 7 8 9 10 6 C 0.000000 7 H 4.831397 0.000000 8 H 2.170872 4.681906 0.000000 9 H 3.397363 2.505356 2.513251 0.000000 10 C 4.184156 1.080623 4.507420 2.688172 0.000000 11 C 3.660796 4.056536 5.277341 4.668941 2.975973 12 H 2.155573 5.604547 4.306601 4.908675 4.664060 13 H 1.090423 5.889311 2.494146 4.296889 5.262174 14 H 4.031825 5.136552 5.909237 5.607462 4.055999 15 H 4.886136 1.803818 5.483437 3.767729 1.081562 16 H 4.574591 3.774830 5.958880 4.965499 2.745496 17 S 2.834817 4.739671 3.939019 3.630428 4.105164 18 O 2.897498 3.790279 3.155689 2.297415 3.439501 19 O 3.936935 5.197244 5.294900 4.694940 4.452231 11 12 13 14 15 11 C 0.000000 12 H 2.668776 0.000000 13 H 4.514310 2.493363 0.000000 14 H 1.080035 2.483627 4.696834 0.000000 15 H 2.746675 4.959205 5.947213 3.774673 0.000000 16 H 1.079602 3.747665 5.488795 1.800985 2.141728 17 S 3.636416 2.797014 3.524949 4.032768 4.682354 18 O 4.085655 3.717838 3.739006 4.776255 4.265887 19 O 3.441432 3.113962 4.616803 3.649045 4.731562 16 17 18 19 16 H 0.000000 17 S 4.381028 0.000000 18 O 4.646928 1.471520 0.000000 19 O 4.061345 1.426309 2.633805 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 -0.393469 -2.055837 0.577734 2 6 0 -0.903147 -1.392169 -0.535748 3 6 0 -1.419637 -0.004637 -0.390089 4 6 0 -0.776567 0.800217 0.682179 5 6 0 0.270128 0.097878 1.456651 6 6 0 0.217794 -1.282354 1.585818 7 1 0 -2.860446 -0.146243 -1.960460 8 1 0 -0.329192 -3.138118 0.601118 9 1 0 -1.195077 -1.941988 -1.432585 10 6 0 -2.405062 0.445034 -1.178946 11 6 0 -1.118089 2.067698 0.958126 12 1 0 0.820614 0.700040 2.180137 13 1 0 0.748312 -1.782873 2.396407 14 1 0 -0.648716 2.652411 1.735477 15 1 0 -2.825084 1.438550 -1.099681 16 1 0 -1.881494 2.612267 0.423153 17 16 0 1.619781 0.123560 -0.437551 18 8 0 0.795095 -0.815075 -1.214873 19 8 0 1.882765 1.511827 -0.632264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954057 1.1016424 0.9365300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.07806 -0.28541 -0.14943 0.33854 0.18685 2 1PX 0.00904 -0.00753 0.01286 0.05062 -0.06063 3 1PY 0.04383 -0.11363 -0.05611 0.06455 0.01341 4 1PZ -0.00472 0.01956 -0.00359 0.05451 -0.11476 5 2 C 1S 0.08537 -0.30689 -0.16302 0.07348 0.37939 6 1PX 0.02477 -0.03348 0.03790 0.08476 -0.03941 7 1PY 0.03191 -0.05143 -0.02827 -0.11760 0.01499 8 1PZ 0.02667 -0.07934 -0.05411 0.10507 0.00061 9 3 C 1S 0.09646 -0.29670 -0.24428 -0.34327 0.25806 10 1PX 0.03863 -0.04827 0.00091 0.09989 -0.08167 11 1PY -0.00439 0.03576 -0.00905 -0.13122 -0.13775 12 1PZ 0.01847 -0.03500 -0.02842 0.05452 -0.14815 13 4 C 1S 0.12207 -0.26232 -0.25378 -0.26366 -0.35631 14 1PX 0.03360 -0.00497 0.00986 0.11123 -0.06783 15 1PY -0.03008 0.07157 0.01765 -0.11326 -0.12604 16 1PZ -0.01254 0.01807 0.00648 0.07669 -0.13455 17 5 C 1S 0.13615 -0.25191 -0.18788 0.16747 -0.33898 18 1PX -0.00151 0.06302 0.05363 0.03948 0.04872 19 1PY -0.01140 0.07128 0.01119 -0.16970 -0.05825 20 1PZ -0.05514 0.04923 0.02276 0.03359 0.00312 21 6 C 1S 0.09752 -0.28304 -0.16294 0.39603 -0.11290 22 1PX -0.00430 0.03998 0.03125 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0.13499 -0.25075 0.19096 0.00722 0.01531 24 1PZ 0.09297 -0.02089 0.09137 -0.08067 0.13658 25 7 H 1S 0.16670 0.11901 0.18435 0.08555 -0.14790 26 8 H 1S -0.11858 0.19701 -0.04710 0.08135 -0.18727 27 9 H 1S -0.14880 -0.07830 0.24037 0.01707 0.07498 28 10 C 1S 0.37683 0.25400 0.17505 0.10572 -0.22437 29 1PX 0.01631 -0.06093 -0.11019 -0.06736 0.15780 30 1PY -0.00806 0.06974 -0.04459 0.01532 -0.12653 31 1PZ 0.01200 -0.02092 -0.14257 -0.05519 0.09127 32 11 C 1S -0.31331 0.32631 0.18664 -0.00417 0.24493 33 1PX -0.01845 -0.05544 0.03892 0.02794 -0.09327 34 1PY 0.03380 0.06696 0.13316 0.01893 0.20253 35 1PZ 0.00026 -0.01790 0.10707 0.02073 0.00352 36 12 H 1S 0.11425 -0.11200 0.24348 0.04733 -0.06643 37 13 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 38 14 H 1S -0.13802 0.15015 0.18451 0.01921 0.16158 39 15 H 1S 0.16066 0.17273 0.08385 0.07090 -0.19840 40 16 H 1S -0.12194 0.20296 0.08705 -0.00996 0.20651 41 17 S 1S 0.04863 -0.00909 -0.07788 0.48626 0.16513 42 1PX -0.00663 0.04610 0.00323 -0.00171 0.02102 43 1PY -0.02471 -0.02004 0.01871 -0.05944 -0.01556 44 1PZ 0.02895 -0.06762 0.04457 0.06962 -0.00785 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00059 0.00780 -0.00486 -0.00259 0.00358 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00294 -0.01172 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00756 -0.00103 -0.00606 0.00179 50 18 O 1S -0.05034 0.05063 0.13593 -0.46265 -0.15590 51 1PX 0.06759 0.08123 -0.09716 0.18353 0.01973 52 1PY 0.04204 -0.00057 -0.08563 0.16098 0.08155 53 1PZ -0.00739 -0.02127 -0.03066 0.16085 0.04602 54 19 O 1S -0.05661 0.04161 0.08318 -0.46899 -0.14907 55 1PX 0.00088 0.01637 0.00745 -0.04829 -0.00596 56 1PY -0.00395 -0.00394 0.03587 -0.22340 -0.09510 57 1PZ 0.00643 -0.01891 0.01488 0.05228 0.00177 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.05134 -0.05325 0.17617 -0.04397 -0.02460 2 1PX -0.00561 -0.04693 -0.10244 -0.22735 -0.02607 3 1PY 0.37515 -0.04642 -0.13191 0.11000 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612421 Mulliken charges: 1 1 C -0.339789 2 C 0.122739 3 C -0.021872 4 C 0.069596 5 C -0.345789 6 C -0.005673 7 H 0.156598 8 H 0.166727 9 H 0.143175 10 C -0.319848 11 C -0.358027 12 H 0.167770 13 H 0.136609 14 H 0.161016 15 H 0.161125 16 H 0.158951 17 S 1.169942 18 O -0.610830 19 O -0.612421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173063 2 C 0.265915 3 C -0.021872 4 C 0.069596 5 C -0.178019 6 C 0.130937 10 C -0.002125 11 C -0.038060 17 S 1.169942 18 O -0.610830 19 O -0.612421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495553215645D+02 E-N=-6.274443762553D+02 KE=-3.453929573967D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168411 -0.927411 2 O -1.107200 -1.027380 3 O -1.071311 -0.931034 4 O -1.014356 -1.021957 5 O -0.990060 -1.003303 6 O -0.899028 -0.909160 7 O -0.848101 -0.862473 8 O -0.772127 -0.773509 9 O -0.748547 -0.638206 10 O -0.716589 -0.719274 11 O -0.633579 -0.629358 12 O -0.607324 -0.580553 13 O -0.601197 -0.604317 14 O -0.586714 -0.497734 15 O -0.546539 -0.405673 16 O -0.539332 -0.464972 17 O -0.525069 -0.511746 18 O -0.518668 -0.434587 19 O -0.510344 -0.528873 20 O -0.490994 -0.485153 21 O -0.471884 -0.380340 22 O -0.454010 -0.435156 23 O -0.443489 -0.394800 24 O -0.433314 -0.382234 25 O -0.426178 -0.355318 26 O -0.402676 -0.386089 27 O -0.369120 -0.361201 28 O -0.350106 -0.281340 29 O -0.307684 -0.336498 30 V -0.030771 -0.282000 31 V -0.015046 -0.177745 32 V 0.022354 -0.140874 33 V 0.028394 -0.244957 34 V 0.044689 -0.247386 35 V 0.084179 -0.212017 36 V 0.101589 -0.068002 37 V 0.133934 -0.221187 38 V 0.138730 -0.224528 39 V 0.152069 -0.239699 40 V 0.166330 -0.180798 41 V 0.173049 -0.214220 42 V 0.188406 -0.249072 43 V 0.195933 -0.212930 44 V 0.208026 -0.210095 45 V 0.209865 -0.233981 46 V 0.211689 -0.217184 47 V 0.214687 -0.225430 48 V 0.219735 -0.241870 49 V 0.222776 -0.243514 50 V 0.227002 -0.244668 51 V 0.228413 -0.232244 52 V 0.238940 -0.253142 53 V 0.275051 -0.067950 54 V 0.285036 -0.126673 55 V 0.290436 -0.107165 56 V 0.297719 -0.108783 57 V 0.326599 -0.045365 Total kinetic energy from orbitals=-3.453929573967D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|CP2215|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full||Title Card Required||0,1|C,-0.0569640456,0.81310 47817,0.0123261829|C,0.4046739746,0.1102529687,-1.098060742|C,0.838869 9648,-1.3041456582,-0.9425845699|C,0.1566050793,-2.0596051827,0.141335 0233|C,-0.8411453201,-1.2893078952,0.9157992056|C,-0.7060624679,0.0864 878259,1.0315664637|H,2.2746139671,-1.2626620441,-2.5233968491|H,-0.05 67069569,1.8974600995,0.0258813238|H,0.722502357,0.6335985867,-2.00190 52219|C,1.7903617049,-1.8187203083,-1.7334310686|C,0.4241785171,-3.342 5896826,0.4270734287|H,-1.4213787996,-1.8511063368,1.6484509892|H,-1.2 002898369,0.6249785091,1.84075655|H,-0.0736767908,-3.8913029164,1.2129 035094|H,2.1511955802,-2.8346841839,-1.6474554384|H,1.1501741157,-3.93 63952795,-0.1075898132|S,-2.2030535902,-1.2518977391,-0.9694151376|O,- 1.329507393,-0.3710199853,-1.7608338637|O,-2.5493415598,-2.6237875795, -1.1493019722||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8. 692e-009|RMSF=3.389e-006|Dipole=0.2708812,0.4142092,0.5784578|PG=C01 [ X(C8H8O2S1)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 14:44:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0569640456,0.8131047817,0.0123261829 C,0,0.4046739746,0.1102529687,-1.098060742 C,0,0.8388699648,-1.3041456582,-0.9425845699 C,0,0.1566050793,-2.0596051827,0.1413350233 C,0,-0.8411453201,-1.2893078952,0.9157992056 C,0,-0.7060624679,0.0864878259,1.0315664637 H,0,2.2746139671,-1.2626620441,-2.5233968491 H,0,-0.0567069569,1.8974600995,0.0258813238 H,0,0.722502357,0.6335985867,-2.0019052219 C,0,1.7903617049,-1.8187203083,-1.7334310686 C,0,0.4241785171,-3.3425896826,0.4270734287 H,0,-1.4213787996,-1.8511063368,1.6484509892 H,0,-1.2002898369,0.6249785091,1.84075655 H,0,-0.0736767908,-3.8913029164,1.2129035094 H,0,2.1511955802,-2.8346841839,-1.6474554384 H,0,1.1501741157,-3.9363952795,-0.1075898132 S,0,-2.2030535902,-1.2518977391,-0.9694151376 O,0,-1.329507393,-0.3710199853,-1.7608338637 O,0,-2.5493415598,-2.6237875795,-1.1493019722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9561 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9611 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4215 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5489 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9707 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 95.8793 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2142 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 93.5226 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.5913 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.169 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7077 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1194 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2464 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3457 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4014 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6298 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2533 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4437 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7075 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3792 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.5009 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5073 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 123.4155 calculate D2E/DX2 analytically ! ! A24 A(7,10,15) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2968 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.6918 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6981 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 120.075 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4668 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.1057 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 66.9669 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 158.8157 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.6118 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -103.7506 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2846 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.3836 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 172.0543 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.6139 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3093 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -150.0043 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.6141 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.0723 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -69.4839 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 111.2025 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -64.1918 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 56.0103 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) 173.8112 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.7095 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.787 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 178.5776 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.4999 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.2249 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,15) 178.8956 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.5255 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,15) -0.3539 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.3113 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.1781 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 151.7857 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -6.7248 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.8372 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,16) -0.4279 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.1405 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,16) -179.4503 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1689 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -159.2466 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.232 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.6474 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) -105.7153 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056964 0.813105 0.012326 2 6 0 0.404674 0.110253 -1.098061 3 6 0 0.838870 -1.304146 -0.942585 4 6 0 0.156605 -2.059605 0.141335 5 6 0 -0.841145 -1.289308 0.915799 6 6 0 -0.706062 0.086488 1.031566 7 1 0 2.274614 -1.262662 -2.523397 8 1 0 -0.056707 1.897460 0.025881 9 1 0 0.722502 0.633599 -2.001905 10 6 0 1.790362 -1.818720 -1.733431 11 6 0 0.424179 -3.342590 0.427073 12 1 0 -1.421379 -1.851106 1.648451 13 1 0 -1.200290 0.624979 1.840757 14 1 0 -0.073677 -3.891303 1.212904 15 1 0 2.151196 -2.834684 -1.647455 16 1 0 1.150174 -3.936395 -0.107590 17 16 0 -2.203054 -1.251898 -0.969415 18 8 0 -1.329507 -0.371020 -1.760834 19 8 0 -2.549342 -2.623788 -1.149302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392864 0.000000 3 C 2.489402 1.487690 0.000000 4 C 2.883525 2.511160 1.486972 0.000000 5 C 2.418955 2.750721 2.505247 1.479412 0.000000 6 C 1.410018 2.402002 2.866697 2.478391 1.387250 7 H 4.021810 2.722711 2.135895 3.495980 4.640769 8 H 1.084440 2.161071 3.462696 3.964492 3.400410 9 H 2.167238 1.091714 2.211460 3.488132 3.828258 10 C 3.658795 2.458610 1.339986 2.498386 3.771409 11 C 4.203964 3.774723 2.490620 1.341377 2.460866 12 H 3.411239 3.837281 3.481574 2.192009 1.090443 13 H 2.164658 3.387846 3.953060 3.454879 2.156159 14 H 4.855215 4.645624 3.488876 2.134574 2.729040 15 H 4.575719 3.467683 2.135788 2.789070 4.232324 16 H 4.901970 4.232277 2.779004 2.138103 3.466951 17 S 3.135881 2.944868 3.042491 2.730228 2.325989 18 O 2.483066 1.917883 2.498423 2.945861 2.871605 19 O 4.401540 4.025396 3.642000 3.050605 2.993896 6 7 8 9 10 6 C 0.000000 7 H 4.831397 0.000000 8 H 2.170872 4.681906 0.000000 9 H 3.397363 2.505356 2.513251 0.000000 10 C 4.184156 1.080623 4.507420 2.688172 0.000000 11 C 3.660796 4.056536 5.277341 4.668941 2.975973 12 H 2.155573 5.604547 4.306601 4.908675 4.664060 13 H 1.090423 5.889311 2.494146 4.296889 5.262174 14 H 4.031825 5.136552 5.909237 5.607462 4.055999 15 H 4.886136 1.803818 5.483437 3.767729 1.081562 16 H 4.574591 3.774830 5.958880 4.965499 2.745496 17 S 2.834817 4.739671 3.939019 3.630428 4.105164 18 O 2.897498 3.790279 3.155689 2.297415 3.439501 19 O 3.936935 5.197244 5.294900 4.694940 4.452231 11 12 13 14 15 11 C 0.000000 12 H 2.668776 0.000000 13 H 4.514310 2.493363 0.000000 14 H 1.080035 2.483627 4.696834 0.000000 15 H 2.746675 4.959205 5.947213 3.774673 0.000000 16 H 1.079602 3.747665 5.488795 1.800985 2.141728 17 S 3.636416 2.797014 3.524949 4.032768 4.682354 18 O 4.085655 3.717838 3.739006 4.776255 4.265887 19 O 3.441432 3.113962 4.616803 3.649045 4.731562 16 17 18 19 16 H 0.000000 17 S 4.381028 0.000000 18 O 4.646928 1.471520 0.000000 19 O 4.061345 1.426309 2.633805 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 -0.393469 -2.055837 0.577734 2 6 0 -0.903147 -1.392169 -0.535748 3 6 0 -1.419637 -0.004637 -0.390089 4 6 0 -0.776567 0.800217 0.682179 5 6 0 0.270128 0.097878 1.456651 6 6 0 0.217794 -1.282354 1.585818 7 1 0 -2.860446 -0.146243 -1.960460 8 1 0 -0.329192 -3.138118 0.601118 9 1 0 -1.195077 -1.941988 -1.432585 10 6 0 -2.405062 0.445034 -1.178946 11 6 0 -1.118089 2.067698 0.958126 12 1 0 0.820614 0.700040 2.180137 13 1 0 0.748312 -1.782873 2.396407 14 1 0 -0.648716 2.652411 1.735477 15 1 0 -2.825084 1.438550 -1.099681 16 1 0 -1.881494 2.612267 0.423153 17 16 0 1.619781 0.123560 -0.437551 18 8 0 0.795095 -0.815075 -1.214873 19 8 0 1.882765 1.511827 -0.632264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954057 1.1016424 0.9365300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553215645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Exo\SO2_altexo_optimisedTS.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) = 0.953540841948E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.07806 -0.28541 -0.14943 0.33854 0.18685 2 1PX 0.00904 -0.00753 0.01286 0.05062 -0.06063 3 1PY 0.04383 -0.11363 -0.05611 0.06455 0.01341 4 1PZ -0.00472 0.01956 -0.00359 0.05451 -0.11476 5 2 C 1S 0.08537 -0.30689 -0.16302 0.07348 0.37939 6 1PX 0.02477 -0.03348 0.03790 0.08476 -0.03941 7 1PY 0.03191 -0.05143 -0.02827 -0.11760 0.01499 8 1PZ 0.02667 -0.07934 -0.05411 0.10507 0.00061 9 3 C 1S 0.09646 -0.29670 -0.24428 -0.34327 0.25806 10 1PX 0.03863 -0.04827 0.00091 0.09989 -0.08167 11 1PY -0.00439 0.03576 -0.00905 -0.13122 -0.13775 12 1PZ 0.01847 -0.03500 -0.02842 0.05452 -0.14815 13 4 C 1S 0.12207 -0.26232 -0.25378 -0.26366 -0.35631 14 1PX 0.03360 -0.00497 0.00986 0.11123 -0.06783 15 1PY -0.03008 0.07157 0.01765 -0.11326 -0.12604 16 1PZ -0.01254 0.01807 0.00648 0.07669 -0.13455 17 5 C 1S 0.13615 -0.25191 -0.18788 0.16747 -0.33898 18 1PX -0.00151 0.06302 0.05363 0.03948 0.04872 19 1PY -0.01140 0.07128 0.01119 -0.16970 -0.05825 20 1PZ -0.05514 0.04923 0.02276 0.03359 0.00312 21 6 C 1S 0.09752 -0.28304 -0.16294 0.39603 -0.11290 22 1PX -0.00430 0.03998 0.03125 -0.01927 -0.03157 23 1PY 0.03261 -0.04334 -0.03444 -0.00732 -0.12229 24 1PZ -0.03773 0.08731 0.03376 -0.06431 -0.04832 25 7 H 1S 0.00801 -0.04389 -0.04801 -0.13014 0.12839 26 8 H 1S 0.01823 -0.08181 -0.04334 0.12601 0.07649 27 9 H 1S 0.02077 -0.09668 -0.05224 0.00662 0.17540 28 10 C 1S 0.02797 -0.12917 -0.14397 -0.36943 0.27119 29 1PX 0.01889 -0.05782 -0.04947 -0.08632 0.05894 30 1PY -0.00557 0.02878 0.01936 0.01328 -0.08016 31 1PZ 0.01253 -0.04593 -0.04696 -0.07877 0.02176 32 11 C 1S 0.04179 -0.10384 -0.14569 -0.28321 -0.36018 33 1PX 0.01343 -0.01280 -0.01495 0.00344 -0.05880 34 1PY -0.02796 0.06513 0.07021 0.08495 0.10811 35 1PZ -0.00763 0.01556 0.01750 0.04937 -0.00806 36 12 H 1S 0.04512 -0.06917 -0.06750 0.04977 -0.16006 37 13 H 1S 0.02572 -0.08306 -0.04976 0.15432 -0.04952 38 14 H 1S 0.01454 -0.03217 -0.04943 -0.09146 -0.15501 39 15 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07422 40 16 H 1S 0.01221 -0.03656 -0.05409 -0.13035 -0.11570 41 17 S 1S 0.61124 0.09349 0.11894 -0.00069 -0.01377 42 1PX -0.10431 0.14110 -0.14518 0.02201 0.02975 43 1PY 0.13455 0.27108 -0.30297 0.02926 0.03423 44 1PZ -0.12868 -0.01762 -0.14968 0.05177 -0.03982 45 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 46 1D+1 0.02005 -0.00938 0.03633 -0.00885 0.00191 47 1D-1 0.01505 -0.02117 0.04638 -0.00978 -0.00683 48 1D+2 -0.05955 -0.04308 0.01938 -0.00413 -0.00795 49 1D-2 0.05833 0.00222 0.02864 -0.00223 0.00450 50 18 O 1S 0.37405 -0.27265 0.59730 -0.10084 0.01960 51 1PX 0.09383 0.01978 0.13293 -0.02323 -0.05902 52 1PY 0.16061 -0.01285 0.12039 -0.03725 -0.02320 53 1PZ 0.11542 -0.08209 0.09270 0.00980 0.00277 54 19 O 1S 0.47366 0.42966 -0.33876 0.05211 0.09467 55 1PX -0.07180 -0.01584 0.00629 0.00253 0.00488 56 1PY -0.25715 -0.15234 0.07580 -0.01188 -0.02035 57 1PZ 0.02072 0.02009 -0.03886 0.01027 -0.00905 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S -0.24216 0.32342 -0.10589 0.11440 -0.23693 2 1PX 0.09566 0.09887 -0.06962 -0.05351 0.02404 3 1PY 0.02703 -0.08050 -0.00935 -0.05523 0.13171 4 1PZ 0.19829 0.16185 -0.17871 -0.08839 0.07238 5 2 C 1S -0.33545 -0.18360 0.25069 0.03585 0.13537 6 1PX -0.05841 0.05457 -0.02296 -0.03260 -0.13178 7 1PY 0.12471 -0.14164 -0.12688 -0.11892 0.20560 8 1PZ -0.05993 0.06649 -0.16670 0.07629 -0.11326 9 3 C 1S 0.11452 -0.15042 -0.23553 -0.10148 0.18765 10 1PX -0.15807 -0.17231 -0.10634 -0.04907 0.04400 11 1PY 0.10548 0.14097 -0.17729 -0.00790 -0.17910 12 1PZ -0.11536 -0.08512 -0.21665 -0.03612 -0.06262 13 4 C 1S -0.14364 -0.12559 -0.21662 -0.03474 -0.20505 14 1PX 0.04430 -0.13592 0.14313 0.08772 -0.13457 15 1PY -0.15772 0.24430 0.14898 0.02418 0.07237 16 1PZ -0.02112 0.00194 0.22555 0.04795 -0.10412 17 5 C 1S 0.26474 -0.26039 0.27557 0.04580 -0.13659 18 1PX 0.06629 0.04460 0.12059 0.05999 0.12159 19 1PY -0.15818 -0.10305 0.05347 0.10343 -0.22544 20 1PZ 0.07082 0.06085 0.16306 -0.06817 0.08530 21 6 C 1S 0.29882 0.26220 -0.04298 -0.15155 0.21144 22 1PX 0.07638 -0.01636 0.08182 -0.01038 0.11089 23 1PY 0.13499 -0.25075 0.19096 0.00722 0.01531 24 1PZ 0.09297 -0.02089 0.09137 -0.08067 0.13658 25 7 H 1S 0.16670 0.11901 0.18435 0.08555 -0.14790 26 8 H 1S -0.11858 0.19701 -0.04710 0.08135 -0.18727 27 9 H 1S -0.14880 -0.07830 0.24037 0.01707 0.07498 28 10 C 1S 0.37683 0.25400 0.17505 0.10572 -0.22437 29 1PX 0.01631 -0.06093 -0.11019 -0.06736 0.15780 30 1PY -0.00806 0.06974 -0.04459 0.01532 -0.12653 31 1PZ 0.01200 -0.02092 -0.14257 -0.05519 0.09127 32 11 C 1S -0.31331 0.32631 0.18664 -0.00417 0.24493 33 1PX -0.01845 -0.05544 0.03892 0.02794 -0.09327 34 1PY 0.03380 0.06696 0.13316 0.01893 0.20253 35 1PZ 0.00026 -0.01790 0.10707 0.02073 0.00352 36 12 H 1S 0.11425 -0.11200 0.24348 0.04733 -0.06643 37 13 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 38 14 H 1S -0.13802 0.15015 0.18451 0.01921 0.16158 39 15 H 1S 0.16066 0.17273 0.08385 0.07090 -0.19840 40 16 H 1S -0.12194 0.20296 0.08705 -0.00996 0.20651 41 17 S 1S 0.04863 -0.00909 -0.07788 0.48626 0.16513 42 1PX -0.00663 0.04610 0.00323 -0.00171 0.02102 43 1PY -0.02471 -0.02004 0.01871 -0.05944 -0.01556 44 1PZ 0.02895 -0.06762 0.04457 0.06962 -0.00785 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00059 0.00780 -0.00486 -0.00259 0.00358 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00294 -0.01172 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00756 -0.00103 -0.00606 0.00179 50 18 O 1S -0.05034 0.05063 0.13593 -0.46265 -0.15590 51 1PX 0.06759 0.08123 -0.09716 0.18353 0.01973 52 1PY 0.04204 -0.00057 -0.08563 0.16098 0.08155 53 1PZ -0.00739 -0.02127 -0.03066 0.16085 0.04602 54 19 O 1S -0.05661 0.04161 0.08318 -0.46899 -0.14907 55 1PX 0.00088 0.01637 0.00745 -0.04829 -0.00596 56 1PY -0.00395 -0.00394 0.03587 -0.22340 -0.09510 57 1PZ 0.00643 -0.01891 0.01488 0.05228 0.00177 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.05134 -0.05325 0.17617 -0.04397 -0.02460 2 1PX -0.00561 -0.04693 -0.10244 -0.22735 -0.02607 3 1PY 0.37515 -0.04642 -0.13191 0.11000 -0.09773 4 1PZ -0.05542 -0.27917 -0.07048 -0.06432 -0.05878 5 2 C 1S -0.01777 0.08527 -0.12954 0.10496 0.04554 6 1PX 0.14260 0.14217 -0.02160 -0.21240 -0.05811 7 1PY 0.10353 -0.26798 -0.00679 -0.15057 0.01230 8 1PZ 0.22021 -0.05045 0.25294 0.11549 0.01721 9 3 C 1S -0.10192 -0.05148 0.19259 -0.06049 -0.01378 10 1PX 0.10625 0.03442 -0.17826 -0.09632 0.11206 11 1PY -0.05216 0.28947 0.06614 -0.07542 -0.03538 12 1PZ 0.09405 0.14279 -0.02824 0.15027 0.02903 13 4 C 1S -0.10776 0.00360 -0.20194 0.07735 0.01245 14 1PX 0.01865 -0.20461 -0.02323 -0.15947 0.02567 15 1PY -0.13195 0.01882 -0.13042 -0.00017 0.02379 16 1PZ -0.03498 -0.23208 -0.02449 0.13321 -0.08834 17 5 C 1S -0.02497 0.03190 0.19432 -0.00645 -0.01797 18 1PX -0.08841 0.18989 0.13261 -0.20712 0.09511 19 1PY -0.22106 -0.18506 0.05584 -0.16344 0.04562 20 1PZ -0.17319 0.10069 0.16676 0.14043 -0.00417 21 6 C 1S -0.02568 0.00250 -0.16634 0.06185 -0.01403 22 1PX -0.13860 0.17860 -0.07035 -0.10995 0.13512 23 1PY 0.20474 0.20141 0.15736 0.16884 -0.05279 24 1PZ -0.27304 0.11678 -0.09422 0.12443 0.11958 25 7 H 1S 0.10103 -0.17847 -0.21293 0.04747 0.05549 26 8 H 1S -0.26500 -0.00259 0.17114 -0.10599 0.05227 27 9 H 1S -0.18595 0.13204 -0.20956 0.07792 0.01422 28 10 C 1S 0.08614 -0.02146 -0.04883 0.00330 -0.00371 29 1PX -0.19242 -0.01481 0.23067 -0.13370 -0.07493 30 1PY 0.13856 0.32308 -0.04178 -0.01152 0.03675 31 1PZ -0.12276 0.13258 0.27543 -0.00254 -0.09422 32 11 C 1S 0.09739 -0.04183 0.04115 -0.01145 -0.00163 33 1PX -0.11157 -0.20707 -0.09408 -0.05507 -0.00447 34 1PY 0.23945 -0.04992 0.27980 -0.15977 0.00225 35 1PZ 0.00749 -0.25397 0.07227 0.00966 -0.07392 36 12 H 1S -0.18973 0.04845 0.23823 -0.07819 0.03627 37 13 H 1S -0.25636 0.05620 -0.20654 0.00536 0.12397 38 14 H 1S 0.10084 -0.21073 0.13492 -0.07765 -0.03594 39 15 H 1S 0.17566 0.20014 -0.09393 0.02889 0.04086 40 16 H 1S 0.18189 0.14773 0.13355 -0.03747 0.02825 41 17 S 1S -0.03187 0.05661 -0.05923 -0.02818 -0.06487 42 1PX -0.06203 0.02476 0.03808 0.21775 -0.34959 43 1PY -0.01934 0.00607 -0.07823 -0.12505 -0.19364 44 1PZ 0.06152 0.10183 -0.04225 -0.35098 -0.04442 45 1D 0 -0.01042 -0.01003 0.01307 0.02748 0.01871 46 1D+1 -0.00405 -0.01058 0.00630 0.01264 0.03868 47 1D-1 -0.00604 -0.00947 0.02105 0.01388 0.03305 48 1D+2 0.00445 -0.00744 -0.00372 -0.00860 0.04228 49 1D-2 0.00695 0.00214 0.00770 0.01597 -0.00755 50 18 O 1S -0.02522 0.02456 0.01037 -0.07328 -0.25968 51 1PX -0.06848 -0.07656 0.18679 0.42677 0.11807 52 1PY -0.01295 -0.11991 0.01750 0.09822 0.35961 53 1PZ 0.11535 0.05196 -0.02287 -0.17446 0.32362 54 19 O 1S 0.06902 -0.03792 0.11002 0.05881 0.29030 55 1PX -0.01217 0.00802 0.06251 0.18292 -0.17770 56 1PY 0.06421 -0.05210 0.11270 0.00595 0.49715 57 1PZ 0.01493 0.06057 -0.03358 -0.25411 -0.10888 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S -0.00793 0.01973 -0.05440 -0.06015 0.00985 2 1PX 0.07374 -0.08720 0.06340 -0.00204 0.15033 3 1PY 0.23087 0.14876 -0.26754 0.15224 0.17546 4 1PZ -0.07604 -0.08060 0.05558 -0.03506 0.33394 5 2 C 1S -0.00239 0.05704 -0.02050 0.08677 0.06669 6 1PX 0.08830 0.06075 -0.09759 0.02735 -0.13672 7 1PY -0.07357 0.24058 0.01319 -0.07869 0.08466 8 1PZ 0.05954 0.35170 -0.18170 -0.02262 -0.23626 9 3 C 1S -0.02943 0.06388 0.03983 0.01768 -0.04794 10 1PX -0.20829 0.15391 0.11818 -0.05718 0.02200 11 1PY 0.04330 -0.19278 -0.03202 0.09036 -0.09060 12 1PZ -0.15763 0.16801 0.14636 -0.00060 -0.09788 13 4 C 1S 0.00135 -0.01614 0.07046 -0.02136 -0.04278 14 1PX -0.06625 -0.09342 0.05973 0.11391 0.08127 15 1PY 0.30187 0.04396 -0.28469 -0.09293 0.06079 16 1PZ 0.07370 -0.05235 -0.04335 0.08577 0.04567 17 5 C 1S -0.05818 -0.05731 0.01960 -0.07286 0.08065 18 1PX 0.11954 0.20884 -0.10594 -0.10246 0.06851 19 1PY -0.08148 0.28597 0.00213 0.11456 0.26499 20 1PZ -0.02405 0.24678 -0.18123 -0.05571 0.03928 21 6 C 1S 0.02834 -0.05016 -0.02262 0.04489 0.00276 22 1PX 0.03656 0.09623 0.08083 0.02853 -0.19208 23 1PY 0.04079 -0.23737 -0.03057 -0.16045 -0.22119 24 1PZ -0.16146 0.19196 0.06359 0.09632 -0.26347 25 7 H 1S -0.01996 0.09428 0.10285 -0.31298 -0.16075 26 8 H 1S -0.16426 -0.09943 0.16772 -0.14523 -0.11329 27 9 H 1S -0.03013 -0.28483 0.12006 0.07551 0.18258 28 10 C 1S 0.00736 0.00820 -0.01623 0.03557 -0.03445 29 1PX 0.16045 -0.20418 -0.12058 0.06083 0.01403 30 1PY -0.19005 0.06458 -0.02449 0.41047 0.23051 31 1PZ 0.08689 -0.11374 -0.11238 0.28385 0.08343 32 11 C 1S 0.00515 -0.01667 0.00598 -0.03883 -0.02538 33 1PX 0.13180 -0.00125 -0.08961 0.27779 -0.20257 34 1PY -0.29825 -0.05380 0.22703 0.10799 -0.02157 35 1PZ -0.01446 -0.01385 0.04675 0.35417 -0.26569 36 12 H 1S -0.03170 0.27623 -0.10794 -0.04789 0.19473 37 13 H 1S -0.07456 0.19902 0.06655 0.14975 -0.14787 38 14 H 1S -0.08176 -0.02853 0.08708 0.28991 -0.22510 39 15 H 1S -0.16849 0.10078 0.00879 0.27112 0.15717 40 16 H 1S -0.17434 -0.02113 0.11518 -0.22605 0.19413 41 17 S 1S 0.08322 0.01496 0.10244 0.01648 0.02613 42 1PX 0.09766 0.14721 0.24788 0.01319 0.07341 43 1PY -0.22110 -0.01619 -0.22149 -0.05166 -0.07813 44 1PZ 0.22382 0.05500 0.19171 -0.01761 -0.04098 45 1D 0 -0.02786 -0.01573 -0.01901 -0.00639 0.01883 46 1D+1 -0.00695 -0.00168 -0.01656 -0.00019 -0.00072 47 1D-1 0.03849 0.01424 0.04612 0.00329 0.00695 48 1D+2 -0.01768 -0.01380 -0.01101 0.00041 0.02011 49 1D-2 0.04268 0.02790 0.04994 0.00847 0.00592 50 18 O 1S -0.03168 0.06169 0.01910 -0.03925 -0.03519 51 1PX 0.14953 0.02185 0.22515 0.03990 0.08639 52 1PY -0.22468 -0.11550 -0.27621 -0.01802 0.03502 53 1PZ 0.30941 0.03263 0.14434 0.08262 -0.03472 54 19 O 1S 0.15561 -0.02207 0.11523 0.02898 0.04480 55 1PX 0.18851 0.15501 0.36800 0.03635 0.13896 56 1PY 0.18146 -0.07413 0.10731 0.03685 0.07097 57 1PZ 0.18298 0.09344 0.19441 -0.02587 -0.06800 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01391 0.02473 -0.02008 0.01444 0.01773 2 1PX -0.23393 0.00028 0.00236 -0.17046 -0.02161 3 1PY 0.03477 -0.27170 -0.10090 -0.00940 0.15156 4 1PZ 0.11083 0.14517 -0.05735 -0.13783 0.06847 5 2 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1S 0.85682 28 10 C 1S 1.12366 29 1PX 1.02643 30 1PY 1.12477 31 1PZ 1.04498 32 11 C 1S 1.12163 33 1PX 1.09720 34 1PY 1.03472 35 1PZ 1.10446 36 12 H 1S 0.83223 37 13 H 1S 0.86339 38 14 H 1S 0.83898 39 15 H 1S 0.83888 40 16 H 1S 0.84105 41 17 S 1S 1.88224 42 1PX 0.81783 43 1PY 0.79129 44 1PZ 0.86872 45 1D 0 0.06628 46 1D+1 0.02974 47 1D-1 0.09139 48 1D+2 0.12368 49 1D-2 0.15888 50 18 O 1S 1.88943 51 1PX 1.51493 52 1PY 1.55291 53 1PZ 1.65355 54 19 O 1S 1.87499 55 1PX 1.59886 56 1PY 1.44889 57 1PZ 1.68967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339789 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877261 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021872 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930405 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345789 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005673 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843402 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319848 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358027 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832230 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863391 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841049 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830058 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610830 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612421 Mulliken charges: 1 1 C -0.339789 2 C 0.122739 3 C -0.021872 4 C 0.069595 5 C -0.345789 6 C -0.005673 7 H 0.156598 8 H 0.166727 9 H 0.143175 10 C -0.319848 11 C -0.358027 12 H 0.167770 13 H 0.136609 14 H 0.161016 15 H 0.161125 16 H 0.158951 17 S 1.169942 18 O -0.610830 19 O -0.612421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173062 2 C 0.265915 3 C -0.021872 4 C 0.069595 5 C -0.178019 6 C 0.130937 10 C -0.002125 11 C -0.038060 17 S 1.169942 18 O -0.610830 19 O -0.612421 APT charges: 1 1 C -0.749238 2 C 0.317549 3 C -0.021346 4 C 0.124552 5 C -0.604722 6 C 0.315969 7 H 0.211953 8 H 0.217135 9 H 0.142619 10 C -0.384167 11 C -0.441909 12 H 0.180116 13 H 0.156106 14 H 0.213622 15 H 0.162698 16 H 0.158402 17 S 1.197215 18 O -0.518498 19 O -0.678052 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532103 2 C 0.460168 3 C -0.021346 4 C 0.124552 5 C -0.424606 6 C 0.472076 10 C -0.009517 11 C -0.069885 17 S 1.197215 18 O -0.518498 19 O -0.678052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495553215645D+02 E-N=-6.274443762317D+02 KE=-3.453929573995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168411 -0.927411 2 O -1.107200 -1.027380 3 O -1.071311 -0.931034 4 O -1.014356 -1.021957 5 O -0.990060 -1.003303 6 O -0.899028 -0.909160 7 O -0.848101 -0.862473 8 O -0.772127 -0.773509 9 O -0.748547 -0.638206 10 O -0.716589 -0.719274 11 O -0.633579 -0.629358 12 O -0.607324 -0.580553 13 O -0.601197 -0.604317 14 O -0.586714 -0.497734 15 O -0.546539 -0.405673 16 O -0.539332 -0.464972 17 O -0.525069 -0.511746 18 O -0.518668 -0.434587 19 O -0.510344 -0.528873 20 O -0.490994 -0.485153 21 O -0.471884 -0.380340 22 O -0.454010 -0.435156 23 O -0.443489 -0.394800 24 O -0.433314 -0.382234 25 O -0.426178 -0.355318 26 O -0.402676 -0.386089 27 O -0.369120 -0.361201 28 O -0.350106 -0.281340 29 O -0.307684 -0.336498 30 V -0.030771 -0.282000 31 V -0.015046 -0.177745 32 V 0.022354 -0.140874 33 V 0.028394 -0.244957 34 V 0.044689 -0.247386 35 V 0.084179 -0.212017 36 V 0.101589 -0.068002 37 V 0.133934 -0.221187 38 V 0.138730 -0.224528 39 V 0.152069 -0.239699 40 V 0.166330 -0.180798 41 V 0.173049 -0.214220 42 V 0.188406 -0.249072 43 V 0.195933 -0.212930 44 V 0.208026 -0.210095 45 V 0.209865 -0.233982 46 V 0.211689 -0.217184 47 V 0.214687 -0.225430 48 V 0.219735 -0.241870 49 V 0.222776 -0.243514 50 V 0.227002 -0.244668 51 V 0.228413 -0.232244 52 V 0.238940 -0.253142 53 V 0.275051 -0.067950 54 V 0.285036 -0.126673 55 V 0.290436 -0.107165 56 V 0.297719 -0.108783 57 V 0.326599 -0.045365 Total kinetic energy from orbitals=-3.453929573995D+01 Exact polarizability: 93.827 11.180 130.089 19.071 6.236 92.229 Approx polarizability: 69.724 17.885 123.313 17.776 5.518 75.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8303 -1.5905 -1.3112 -0.0417 0.0524 0.4210 Low frequencies --- 1.9830 53.3867 97.5759 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9009496 14.0364489 46.6117725 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8303 53.3867 97.5759 Red. masses -- 9.3139 4.0847 6.4758 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8298 0.2384 1.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 2 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 3 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 5 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 6 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 7 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 8 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 9 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 10 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 11 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 12 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 13 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 14 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 15 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 16 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6858 181.2537 222.1790 Red. masses -- 6.8156 10.3151 5.5501 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2175 0.3200 14.9055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 2 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 3 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 4 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 5 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 6 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 7 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 8 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 9 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 10 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 11 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 12 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 13 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 14 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 15 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 16 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 17 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8430 296.5436 327.8690 Red. masses -- 4.6267 11.4251 3.0713 Frc consts -- 0.1743 0.5920 0.1945 IR Inten -- 13.9122 40.5952 16.2952 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 3 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 4 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 5 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 6 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 7 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 8 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 9 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 10 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 11 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 12 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 13 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 14 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 15 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 16 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.19 -0.27 -0.37 17 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 18 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 10 11 12 A A A Frequencies -- 335.0025 401.4662 427.4396 Red. masses -- 7.2740 2.5834 3.0207 Frc consts -- 0.4810 0.2453 0.3252 IR Inten -- 72.0483 0.0321 2.6790 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 4 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 5 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 6 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 7 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 8 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 9 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 10 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 11 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 12 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 13 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 14 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 15 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 16 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 17 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3205 490.9886 550.0969 Red. masses -- 2.7434 3.6159 3.3722 Frc consts -- 0.3351 0.5136 0.6012 IR Inten -- 7.1865 3.2494 3.2730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 3 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 4 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 5 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 6 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 7 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 8 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 9 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 10 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 11 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 12 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 13 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 14 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 15 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 16 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 17 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 18 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8293 603.7255 720.9655 Red. masses -- 1.1844 1.4058 3.5495 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4577 5.3256 5.5949 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 2 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 3 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 4 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 5 6 0.06 0.02 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 6 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 7 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 8 1 0.13 0.02 -0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 9 1 -0.09 -0.02 0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 10 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 11 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 12 1 0.15 0.03 -0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 13 1 -0.11 0.02 0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 14 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 15 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 0.06 0.00 0.00 16 1 0.43 0.19 -0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3179 823.6062 840.7446 Red. masses -- 1.4030 5.1097 2.8439 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2466 0.7729 1.6242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 4 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 6 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 7 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 8 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 9 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 10 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 13 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 14 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 15 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 16 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1237 916.8231 947.1525 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6270 2.7878 7.9032 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 -0.02 -0.01 -0.02 2 6 0.02 0.06 0.04 0.03 0.00 -0.01 0.03 0.12 0.07 3 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 -0.04 0.00 4 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 5 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 0.03 0.02 0.05 6 6 0.05 0.02 -0.04 -0.07 0.02 0.03 -0.02 0.00 -0.04 7 1 0.09 -0.11 0.08 0.09 -0.07 0.01 -0.36 0.39 -0.17 8 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 9 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 -0.29 0.09 0.18 10 6 0.03 0.01 0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 11 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 12 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 0.18 -0.02 -0.04 13 1 -0.38 0.10 0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 14 1 0.06 -0.15 0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 15 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 16 1 0.05 0.04 0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 17 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.10 0.15 0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8971 980.5331 989.3750 Red. masses -- 1.5537 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4811 2.6690 47.8329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 4 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 5 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 6 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 7 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 8 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 9 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 10 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 11 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 12 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 13 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 14 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 15 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 16 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5603 1039.6173 1138.6182 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0637 102.9123 7.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 3 6 -0.02 -0.01 0.02 -0.04 -0.02 0.03 0.01 0.02 0.01 4 6 0.04 0.02 -0.04 -0.01 0.00 0.01 -0.03 0.00 -0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 7 1 -0.14 -0.08 0.14 -0.44 -0.23 0.43 -0.02 0.03 -0.01 8 1 0.02 0.00 -0.01 0.01 0.00 0.01 -0.08 -0.12 -0.23 9 1 -0.04 -0.01 0.02 -0.06 -0.01 0.02 -0.33 0.47 -0.25 10 6 0.04 0.02 -0.04 0.11 0.06 -0.11 0.00 0.00 0.00 11 6 -0.11 -0.05 0.11 0.04 0.02 -0.04 0.01 0.01 0.02 12 1 0.06 0.01 -0.06 -0.03 -0.01 0.03 -0.27 0.59 -0.16 13 1 -0.03 0.01 0.02 0.02 0.00 -0.01 0.11 0.05 0.10 14 1 0.44 0.22 -0.43 -0.16 -0.07 0.15 -0.06 0.09 -0.01 15 1 -0.16 -0.08 0.14 -0.45 -0.22 0.42 0.00 0.00 -0.01 16 1 0.45 0.20 -0.43 -0.15 -0.07 0.15 0.00 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1853 1168.0730 1182.6673 Red. masses -- 1.4809 9.6170 1.0942 Frc consts -- 1.1463 7.7309 0.9017 IR Inten -- 31.9689 180.9342 7.8235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.03 -0.02 0.00 0.01 0.02 0.00 2 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 0.02 0.00 0.03 3 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 5 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 0.01 -0.02 0.00 6 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 7 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 8 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 9 1 -0.20 0.34 -0.24 0.24 -0.09 -0.03 -0.07 0.20 -0.07 10 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 12 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 13 1 0.14 0.45 0.20 0.02 -0.03 0.00 -0.21 -0.62 -0.26 14 1 0.12 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 15 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 16 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 17 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 18 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1243.9542 1305.8650 1328.8545 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6716 15.7659 19.1431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.05 -0.01 -0.04 -0.01 2 6 -0.01 -0.02 -0.04 -0.02 0.09 0.00 -0.01 -0.01 -0.04 3 6 -0.01 0.11 0.06 -0.02 -0.05 -0.04 -0.02 0.08 0.02 4 6 0.08 0.00 0.08 -0.03 -0.02 -0.04 -0.06 0.03 -0.05 5 6 -0.03 -0.01 -0.02 0.05 -0.05 0.05 0.02 0.03 0.02 6 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.02 -0.01 0.03 7 1 -0.11 0.11 -0.05 0.24 -0.30 0.09 0.25 -0.34 0.09 8 1 0.02 -0.02 0.02 0.19 0.01 0.40 0.02 -0.03 0.02 9 1 0.25 -0.55 0.21 0.07 -0.14 0.10 0.06 -0.16 0.04 10 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 11 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 0.03 0.02 12 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 0.09 -0.11 0.08 13 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 0.02 -0.01 0.03 14 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 0.25 -0.32 0.11 15 1 0.07 0.02 0.08 0.19 0.07 0.23 0.32 0.12 0.40 16 1 0.01 0.08 0.06 0.06 0.26 0.19 -0.10 -0.41 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5220 1371.1353 1433.9738 Red. masses -- 1.3759 2.4256 4.2646 Frc consts -- 1.4654 2.6867 5.1667 IR Inten -- 4.7604 26.3477 10.1412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 2 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 5 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 6 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 7 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 8 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 9 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 10 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 11 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 13 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 14 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 15 1 -0.28 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 16 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2145 1600.3826 1761.1674 Red. masses -- 9.7056 8.6316 9.9172 Frc consts -- 12.7161 13.0253 18.1234 IR Inten -- 233.3315 50.8420 3.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 2 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 0.00 -0.02 -0.01 3 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 4 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 5 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 6 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 8 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 9 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 10 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 11 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 12 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 13 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 14 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 15 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 16 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 17 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6243 2723.0394 2728.1418 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0442 4.7818 4.8015 IR Inten -- 3.6841 37.0366 40.8658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 8 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 10 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 11 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 12 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 14 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 15 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 16 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1249 2743.3495 2753.0303 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1874 23.7555 127.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 7 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 9 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 13 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 14 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 15 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 16 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0391 2779.5100 2788.2663 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3920 220.5058 122.7707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 8 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 9 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 10 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 12 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 13 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 14 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 15 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 16 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 -0.43 0.30 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.186091638.227841927.05124 X 0.99024 -0.11600 0.07727 Y 0.11447 0.99314 0.02386 Z -0.07950 -0.01478 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29541 1.10164 0.93653 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37001 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.39 211.05 260.78 319.67 (Kelvin) 363.78 426.66 471.73 481.99 577.62 614.99 655.10 706.42 791.47 858.70 868.63 1037.31 1121.26 1184.98 1209.64 1231.77 1319.10 1362.74 1366.69 1410.77 1423.49 1479.87 1495.78 1638.22 1649.10 1680.59 1701.59 1789.77 1878.85 1911.92 1934.46 1972.76 2063.17 2145.52 2302.59 2533.92 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115985D-43 -43.935599 -101.165456 Total V=0 0.276672D+17 16.441965 37.859024 Vib (Bot) 0.180469D-57 -57.743598 -132.959549 Vib (Bot) 1 0.387087D+01 0.587808 1.353479 Vib (Bot) 2 0.210424D+01 0.323095 0.743953 Vib (Bot) 3 0.138364D+01 0.141024 0.324721 Vib (Bot) 4 0.110764D+01 0.044398 0.102231 Vib (Bot) 5 0.889474D+00 -0.050867 -0.117125 Vib (Bot) 6 0.770864D+00 -0.113022 -0.260243 Vib (Bot) 7 0.642553D+00 -0.192091 -0.442306 Vib (Bot) 8 0.570626D+00 -0.243648 -0.561021 Vib (Bot) 9 0.556021D+00 -0.254909 -0.586949 Vib (Bot) 10 0.443487D+00 -0.353119 -0.813087 Vib (Bot) 11 0.408447D+00 -0.388865 -0.895394 Vib (Bot) 12 0.374999D+00 -0.425970 -0.980832 Vib (Bot) 13 0.337407D+00 -0.471846 -1.086466 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254371 Vib (Bot) 15 0.251004D+00 -0.600319 -1.382287 Vib (Bot) 16 0.246382D+00 -0.608390 -1.400871 Vib (V=0) 0.430493D+03 2.633966 6.064932 Vib (V=0) 1 0.440303D+01 0.643751 1.482292 Vib (V=0) 2 0.266282D+01 0.425343 0.979388 Vib (V=0) 3 0.197121D+01 0.294734 0.678650 Vib (V=0) 4 0.171526D+01 0.234331 0.539566 Vib (V=0) 5 0.152037D+01 0.181950 0.418956 Vib (V=0) 6 0.141882D+01 0.151928 0.349826 Vib (V=0) 7 0.131417D+01 0.118652 0.273206 Vib (V=0) 8 0.125869D+01 0.099920 0.230073 Vib (V=0) 9 0.124777D+01 0.096134 0.221358 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114562D+01 0.059042 0.135948 Vib (V=0) 12 0.112500D+01 0.051152 0.117783 Vib (V=0) 13 0.110319D+01 0.042652 0.098210 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057766 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750732D+06 5.875485 13.528804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002987 -0.000001256 0.000008049 2 6 0.000004682 -0.000002448 -0.000005763 3 6 -0.000002300 -0.000000509 -0.000004818 4 6 -0.000002031 -0.000001891 -0.000001582 5 6 0.000000219 0.000002557 0.000000993 6 6 0.000004004 0.000007815 -0.000002282 7 1 -0.000000119 0.000000028 -0.000000129 8 1 0.000000146 -0.000000267 0.000000300 9 1 0.000001689 0.000001370 0.000000372 10 6 0.000002658 0.000001221 0.000004006 11 6 -0.000000352 0.000000735 -0.000001793 12 1 0.000001345 -0.000000212 0.000000904 13 1 0.000000644 -0.000000028 0.000000253 14 1 -0.000000105 -0.000000016 0.000000065 15 1 -0.000000108 0.000000028 0.000000236 16 1 -0.000000258 0.000000090 -0.000000240 17 16 -0.000015388 -0.000006282 -0.000001035 18 8 0.000006269 0.000002908 0.000002926 19 8 0.000001992 -0.000003843 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015388 RMS 0.000003389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024733 RMS 0.000003968 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15125 0.16088 Eigenvalues --- 0.18493 0.22377 0.25907 0.26451 0.26827 Eigenvalues --- 0.26897 0.27043 0.27599 0.27924 0.28068 Eigenvalues --- 0.28524 0.36632 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53859 0.62496 0.75611 0.76645 Eigenvalues --- 0.81676 Eigenvectors required to have negative eigenvalues: R6 R18 D28 D36 R2 1 -0.76462 0.23250 -0.18913 0.18351 -0.16937 D37 R1 R11 D1 D30 1 0.16462 0.16224 0.15557 -0.15017 -0.14114 Angle between quadratic step and forces= 78.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044681 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R2 2.66455 -0.00001 0.00000 -0.00001 -0.00001 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62427 0.00001 0.00000 -0.00003 -0.00003 3.62425 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A5 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A6 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A7 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A8 1.63228 -0.00001 0.00000 0.00008 0.00008 1.63235 A9 1.66838 0.00000 0.00000 0.00002 0.00002 1.66841 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A14 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A15 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A16 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A17 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A18 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A29 2.09570 0.00002 0.00000 0.00012 0.00012 2.09583 D1 -0.53175 0.00000 0.00000 -0.00007 -0.00007 -0.53181 D2 2.91655 0.00000 0.00000 0.00003 0.00003 2.91657 D3 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D4 2.77186 0.00000 0.00000 -0.00008 -0.00008 2.77177 D5 -0.06304 0.00000 0.00000 0.00001 0.00001 -0.06303 D6 -1.81079 0.00000 0.00000 -0.00001 -0.00001 -1.81080 D7 0.02242 0.00000 0.00000 -0.00009 -0.00009 0.02233 D8 -2.99121 0.00000 0.00000 -0.00010 -0.00010 -2.99131 D9 3.00291 0.00000 0.00000 -0.00007 -0.00007 3.00284 D10 -0.01071 0.00000 0.00000 -0.00009 -0.00009 -0.01080 D11 0.51154 0.00000 0.00000 0.00041 0.00041 0.51195 D12 -2.61807 0.00000 0.00000 0.00059 0.00059 -2.61748 D13 -2.92542 0.00000 0.00000 0.00032 0.00032 -2.92510 D14 0.22815 0.00000 0.00000 0.00050 0.00050 0.22865 D15 -1.21272 0.00000 0.00000 0.00039 0.00039 -1.21234 D16 1.94085 0.00000 0.00000 0.00057 0.00057 1.94142 D17 -1.12036 0.00000 0.00000 -0.00001 -0.00001 -1.12037 D18 0.97756 0.00000 0.00000 -0.00006 -0.00006 0.97750 D19 3.03358 0.00000 0.00000 -0.00002 -0.00002 3.03355 D20 -0.01238 0.00000 0.00000 -0.00056 -0.00056 -0.01294 D21 -3.13787 0.00000 0.00000 -0.00061 -0.00061 -3.13848 D22 3.11677 -0.00001 0.00000 -0.00075 -0.00075 3.11602 D23 -0.00872 0.00000 0.00000 -0.00080 -0.00080 -0.00952 D24 -0.02138 0.00000 0.00000 -0.00015 -0.00015 -0.02153 D25 3.12232 0.00000 0.00000 -0.00014 -0.00014 3.12218 D26 3.13331 0.00000 0.00000 0.00005 0.00005 3.13336 D27 -0.00618 0.00000 0.00000 0.00006 0.00006 -0.00612 D28 -0.47667 0.00000 0.00000 0.00042 0.00042 -0.47625 D29 3.03998 0.00000 0.00000 0.00037 0.00037 3.04035 D30 2.64916 0.00000 0.00000 0.00047 0.00047 2.64963 D31 -0.11737 0.00000 0.00000 0.00042 0.00042 -0.11695 D32 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D33 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D34 0.01990 0.00000 0.00000 -0.00005 -0.00005 0.01985 D35 -3.13200 0.00000 0.00000 -0.00008 -0.00008 -3.13208 D36 0.49164 0.00000 0.00000 -0.00008 -0.00008 0.49156 D37 -2.77938 0.00000 0.00000 -0.00007 -0.00007 -2.77944 D38 -3.04092 0.00000 0.00000 -0.00003 -0.00003 -3.04095 D39 -0.02875 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D40 -1.84508 0.00000 0.00000 0.00013 0.00013 -1.84495 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-7.464262D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9561 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9611 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4215 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5489 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9707 -DE/DX = 0.0 ! ! A6 A(1,2,18) 95.8793 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2142 -DE/DX = 0.0 ! ! A8 A(3,2,18) 93.5226 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.5913 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.169 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7077 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1194 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2464 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4014 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6298 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2533 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4437 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7075 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3792 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5009 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5073 -DE/DX = 0.0 ! ! A23 A(3,10,15) 123.4155 -DE/DX = 0.0 ! ! A24 A(7,10,15) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2968 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.6918 -DE/DX = 0.0 ! ! A27 A(14,11,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6981 -DE/DX = 0.0 ! ! A29 A(2,18,17) 120.075 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4668 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1057 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 66.9669 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8157 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.6118 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -103.7506 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2846 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3836 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0543 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6139 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3093 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -150.0043 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.6141 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.0723 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -69.4839 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 111.2025 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -64.1918 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 56.0103 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) 173.8112 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7095 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.787 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.5776 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.4999 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.2249 -DE/DX = 0.0 ! ! D25 D(2,3,10,15) 178.8956 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.5255 -DE/DX = 0.0 ! ! D27 D(4,3,10,15) -0.3539 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.3113 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.1781 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.7857 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.7248 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8372 -DE/DX = 0.0 ! ! D33 D(3,4,11,16) -0.4279 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1405 -DE/DX = 0.0 ! ! D35 D(5,4,11,16) -179.4503 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1689 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2466 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.232 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6474 -DE/DX = 0.0 ! ! 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