Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12112. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.53522 -0.41528 1.75954 C 0.14512 0.79187 1.23819 C -1.05438 0.90857 0.38632 C -1.5554 -0.36492 -0.19794 C -0.71268 -1.56418 0.04843 C 0.09242 -1.63399 1.15985 H 1.2745 -0.46774 2.56116 H 0.55858 1.72369 1.62699 H -0.92023 -2.44611 -0.56031 H 0.51167 -2.57586 1.49999 C -2.70225 -0.4683 -0.88428 C -1.6445 2.09561 0.17681 H -1.291 3.01961 0.60827 H -2.52713 2.22593 -0.43076 H -3.36759 0.36378 -1.06579 H -3.05816 -1.3951 -1.31126 S 1.4137 0.36406 -0.78986 O 0.68366 -0.82838 -1.18087 O 2.76369 0.53221 -0.37063 Add virtual bond connecting atoms O18 and C5 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3716 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4286 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4758 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3421 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4863 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3405 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3742 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,18) 2.0006 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4235 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2045 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9304 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.4971 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3434 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.5595 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4975 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6346 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.1589 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.2038 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.7572 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7177 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5111 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4802 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8517 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 89.8352 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.428 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 96.1272 calculate D2E/DX2 analytically ! ! A18 A(9,5,18) 95.0022 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5401 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.2678 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.5829 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 123.5933 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.3791 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0273 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 123.4212 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 123.6542 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9215 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.783 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.1809 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 21.139 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.7853 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.9299 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.8543 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7937 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 171.9905 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.3075 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.1107 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -17.7701 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 161.6531 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.5773 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -3.9995 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -5.4633 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1809 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 175.1266 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -6.2292 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -0.1316 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) -179.4383 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) 179.2469 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) -0.0598 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 26.9644 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -165.577 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -70.0523 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -151.7266 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 15.732 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 111.2567 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -0.5471 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 179.6332 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 178.0355 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -1.7842 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -25.1429 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 163.8735 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.98 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.0036 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 68.2869 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,10) -102.6967 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 67.6805 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -52.9732 calculate D2E/DX2 analytically ! ! D39 D(9,5,18,17) -175.3729 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 108.1474 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 0.535215 -0.415276 1.759541 2 6 0 0.145116 0.791868 1.238190 3 6 0 -1.054377 0.908568 0.386319 4 6 0 -1.555402 -0.364915 -0.197938 5 6 0 -0.712681 -1.564184 0.048429 6 6 0 0.092416 -1.633985 1.159847 7 1 0 1.274502 -0.467739 2.561157 8 1 0 0.558583 1.723690 1.626992 9 1 0 -0.920227 -2.446106 -0.560311 10 1 0 0.511669 -2.575863 1.499985 11 6 0 -2.702245 -0.468303 -0.884283 12 6 0 -1.644495 2.095612 0.176813 13 1 0 -1.290999 3.019607 0.608270 14 1 0 -2.527127 2.225925 -0.430762 15 1 0 -3.367586 0.363784 -1.065787 16 1 0 -3.058161 -1.395099 -1.311257 17 16 0 1.413703 0.364056 -0.789864 18 8 0 0.683662 -0.828382 -1.180866 19 8 0 2.763689 0.532207 -0.370631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371561 0.000000 3 C 2.482963 1.475834 0.000000 4 C 2.864427 2.508460 1.487999 0.000000 5 C 2.409385 2.775307 2.519013 1.486311 0.000000 6 C 1.428620 2.427690 2.894487 2.483832 1.374155 7 H 1.091735 2.147642 3.470997 3.953674 3.385984 8 H 2.143196 1.091061 2.192107 3.487345 3.862394 9 H 3.409442 3.854094 3.488258 2.205928 1.091525 10 H 2.176249 3.397721 3.979197 3.470449 2.151637 11 C 4.180163 3.768340 2.495130 1.340525 2.455458 12 C 3.682489 2.455398 1.342090 2.490496 3.778739 13 H 4.056957 2.724343 2.135823 3.489251 4.653925 14 H 4.599055 3.461619 2.138234 2.776852 4.229275 15 H 4.880704 4.222634 2.785020 2.137329 3.465120 16 H 4.827236 4.641496 3.493393 2.135192 2.716360 17 S 2.806878 2.430090 2.787708 3.114058 2.990377 18 O 2.972993 2.960924 2.914420 2.488846 2.000586 19 O 3.225128 3.084259 3.910531 4.414657 4.081129 6 7 8 9 10 6 C 0.000000 7 H 2.172815 0.000000 8 H 3.421917 2.487482 0.000000 9 H 2.154978 4.298178 4.935420 0.000000 10 H 1.085634 2.480360 4.301684 2.512366 0.000000 11 C 3.653411 5.261708 4.663082 2.681837 4.522807 12 C 4.230025 4.558115 2.663625 4.657802 5.312486 13 H 4.886102 4.749436 2.477529 5.601524 5.945927 14 H 4.928585 5.537128 3.742753 4.942346 6.001603 15 H 4.573417 5.949381 4.951283 3.760393 5.502120 16 H 4.011179 5.884518 5.607227 2.497859 4.694781 17 S 3.088582 3.455518 2.901901 3.660182 3.834084 18 O 2.545094 3.805508 3.796417 2.361055 3.204721 19 O 3.764366 3.436997 3.205093 4.741051 4.269765 11 12 13 14 15 11 C 0.000000 12 C 2.969582 0.000000 13 H 4.047820 1.079297 0.000000 14 H 2.737739 1.079430 1.799314 0.000000 15 H 1.080736 2.740862 3.764051 2.139439 0.000000 16 H 1.080710 4.049428 5.128067 3.764184 1.802684 17 S 4.200329 3.644904 4.040067 4.373288 4.789244 18 O 3.417892 3.976600 4.680525 4.494509 4.224584 19 O 5.580438 4.709142 4.856532 5.555631 6.172855 16 17 18 19 16 H 0.000000 17 S 4.833637 0.000000 18 O 3.786741 1.451809 0.000000 19 O 6.204291 1.423550 2.614229 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 0.535215 -0.415276 1.759541 2 6 0 0.145116 0.791868 1.238190 3 6 0 -1.054377 0.908568 0.386319 4 6 0 -1.555402 -0.364915 -0.197938 5 6 0 -0.712681 -1.564184 0.048429 6 6 0 0.092416 -1.633985 1.159847 7 1 0 1.274502 -0.467739 2.561157 8 1 0 0.558583 1.723690 1.626992 9 1 0 -0.920227 -2.446106 -0.560311 10 1 0 0.511669 -2.575863 1.499985 11 6 0 -2.702245 -0.468303 -0.884283 12 6 0 -1.644495 2.095612 0.176813 13 1 0 -1.290999 3.019607 0.608270 14 1 0 -2.527127 2.225925 -0.430762 15 1 0 -3.367586 0.363784 -1.065787 16 1 0 -3.058161 -1.395099 -1.311257 17 16 0 1.413703 0.364056 -0.789864 18 8 0 0.683662 -0.828382 -1.180866 19 8 0 2.763689 0.532207 -0.370631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5203079 0.9341385 0.8595624 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 346.8240018526 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) = 0.544122559512E-02 A.U. after 20 cycles NFock= 19 Conv=0.61D-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=1.41D-02 Max=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.32D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.48D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.65D-06 Max=8.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.85D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.95D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.19D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=4.17D-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 -- -1.17571 -1.11019 -1.07955 -1.01686 -0.99372 Alpha occ. eigenvalues -- -0.90287 -0.84619 -0.77269 -0.74583 -0.71977 Alpha occ. eigenvalues -- -0.63398 -0.60968 -0.60080 -0.58246 -0.54732 Alpha occ. eigenvalues -- -0.54327 -0.52768 -0.52396 -0.51298 -0.49247 Alpha occ. eigenvalues -- -0.47656 -0.45515 -0.44339 -0.43624 -0.42869 Alpha occ. eigenvalues -- -0.40372 -0.37710 -0.34975 -0.31574 Alpha virt. eigenvalues -- -0.03099 -0.01593 0.01453 0.02754 0.04637 Alpha virt. eigenvalues -- 0.08297 0.10034 0.13439 0.13618 0.15005 Alpha virt. eigenvalues -- 0.16434 0.17605 0.18870 0.19540 0.20474 Alpha virt. eigenvalues -- 0.21025 0.21187 0.21365 0.21786 0.22161 Alpha virt. eigenvalues -- 0.22300 0.22794 0.23466 0.27889 0.28883 Alpha virt. eigenvalues -- 0.29370 0.30022 0.33088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.022849 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.313959 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.910246 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993618 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.924775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.325747 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 H 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 C 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 0.853351 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853326 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831663 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335462 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.396199 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839537 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838464 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840720 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841669 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.823364 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.611393 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 H 0.000000 11 C 0.000000 12 C 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 6.611443 Mulliken charges: 1 1 C -0.022849 2 C -0.313959 3 C 0.089754 4 C 0.006382 5 C 0.075225 6 C -0.325747 7 H 0.146649 8 H 0.167784 9 H 0.146674 10 H 0.168337 11 C -0.335462 12 C -0.396199 13 H 0.160463 14 H 0.161536 15 H 0.159280 16 H 0.158331 17 S 1.176636 18 O -0.611393 19 O -0.611443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123801 2 C -0.146175 3 C 0.089754 4 C 0.006382 5 C 0.221900 6 C -0.157409 11 C -0.017851 12 C -0.074200 17 S 1.176636 18 O -0.611393 19 O -0.611443 APT charges: 1 1 C -0.022849 2 C -0.313959 3 C 0.089754 4 C 0.006382 5 C 0.075225 6 C -0.325747 7 H 0.146649 8 H 0.167784 9 H 0.146674 10 H 0.168337 11 C -0.335462 12 C -0.396199 13 H 0.160463 14 H 0.161536 15 H 0.159280 16 H 0.158331 17 S 1.176636 18 O -0.611393 19 O -0.611443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.123801 2 C -0.146175 3 C 0.089754 4 C 0.006382 5 C 0.221900 6 C -0.157409 11 C -0.017851 12 C -0.074200 17 S 1.176636 18 O -0.611393 19 O -0.611443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0684 Y= 0.4140 Z= -0.0564 Tot= 2.1102 N-N= 3.468240018526D+02 E-N=-6.218901460798D+02 KE=-3.449830678825D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.976 12.972 97.572 27.571 3.607 63.329 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 -0.000034513 -0.000331800 0.000007186 2 6 -0.001415575 0.000679458 0.002090249 3 6 0.000064232 -0.000015501 -0.000029852 4 6 0.000025132 -0.000009280 0.000082363 5 6 -0.007127458 -0.003770975 0.006283731 6 6 0.000082353 0.000142690 -0.000013082 7 1 0.000022804 0.000013504 0.000025762 8 1 0.000013342 0.000013323 -0.000001325 9 1 0.000005884 0.000011394 0.000032632 10 1 -0.000039497 -0.000045803 -0.000000464 11 6 -0.000008697 -0.000024265 -0.000039975 12 6 -0.000002217 0.000013493 -0.000060570 13 1 -0.000012342 -0.000002429 0.000020431 14 1 -0.000014811 -0.000002027 0.000024203 15 1 -0.000014487 0.000010438 0.000001445 16 1 0.000003149 0.000008465 0.000001408 17 16 0.001386558 -0.000617198 -0.002149597 18 8 0.007168956 0.003906505 -0.006252361 19 8 -0.000102810 0.000020008 -0.000022183 ------------------------------------------------------------------- Cartesian Forces: Max 0.007168956 RMS 0.001983216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012293211 RMS 0.001670846 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 --- -0.02533 0.00191 0.00798 0.01057 0.01152 Eigenvalues --- 0.01705 0.01835 0.01940 0.01974 0.02081 Eigenvalues --- 0.02374 0.02854 0.03912 0.04391 0.04465 Eigenvalues --- 0.04582 0.06564 0.07785 0.08427 0.08528 Eigenvalues --- 0.08610 0.10184 0.10515 0.10693 0.10804 Eigenvalues --- 0.10980 0.13762 0.13896 0.14854 0.15501 Eigenvalues --- 0.17829 0.18615 0.26003 0.26263 0.26853 Eigenvalues --- 0.26934 0.27197 0.27906 0.27947 0.28093 Eigenvalues --- 0.28828 0.36927 0.37872 0.38986 0.45699 Eigenvalues --- 0.49549 0.57052 0.59438 0.70688 0.75570 Eigenvalues --- 0.77000 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.76173 -0.21761 0.21442 0.19826 -0.18568 D3 D10 D32 D24 R18 1 -0.17679 0.17472 0.15669 -0.14796 -0.14627 RFO step: Lambda0=3.681180532D-03 Lambda=-1.08549719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05718755 RMS(Int)= 0.00180933 Iteration 2 RMS(Cart)= 0.00251547 RMS(Int)= 0.00076570 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00076570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59188 0.00030 0.00000 0.03280 0.03289 2.62476 R2 2.69970 0.00032 0.00000 -0.03605 -0.03597 2.66373 R3 2.06308 0.00003 0.00000 0.00093 0.00093 2.06401 R4 2.78892 0.00015 0.00000 0.00324 0.00333 2.79225 R5 2.06181 0.00002 0.00000 0.00063 0.00063 2.06244 R6 2.81191 0.00040 0.00000 -0.00003 -0.00010 2.81181 R7 2.53618 0.00002 0.00000 -0.00151 -0.00151 2.53468 R8 2.80872 0.00027 0.00000 0.00706 0.00691 2.81563 R9 2.53323 0.00004 0.00000 -0.00183 -0.00183 2.53140 R10 2.59678 0.00033 0.00000 0.03146 0.03144 2.62822 R11 2.06268 -0.00003 0.00000 0.00014 0.00014 2.06282 R12 3.78056 0.01229 0.00000 -0.17802 -0.17802 3.60254 R13 2.05155 0.00002 0.00000 -0.00095 -0.00095 2.05060 R14 2.04230 0.00002 0.00000 0.00100 0.00100 2.04330 R15 2.04225 -0.00001 0.00000 0.00022 0.00022 2.04247 R16 2.03958 0.00000 0.00000 -0.00014 -0.00014 2.03944 R17 2.03983 0.00000 0.00000 -0.00042 -0.00042 2.03941 R18 2.74352 -0.00043 0.00000 0.04169 0.04169 2.78521 R19 2.69012 -0.00010 0.00000 0.01278 0.01278 2.70290 A1 2.09796 0.00018 0.00000 -0.00756 -0.00930 2.08866 A2 2.11063 -0.00005 0.00000 -0.01078 -0.01002 2.10061 A3 2.06816 -0.00007 0.00000 0.01593 0.01666 2.08482 A4 2.11784 -0.00040 0.00000 -0.02008 -0.02395 2.09389 A5 2.10416 0.00024 0.00000 -0.01046 -0.01224 2.09192 A6 2.03327 0.00021 0.00000 0.00156 -0.00059 2.03268 A7 2.01820 0.00013 0.00000 -0.00980 -0.01140 2.00681 A8 2.11462 -0.00004 0.00000 0.00710 0.00789 2.12252 A9 2.15031 -0.00010 0.00000 0.00275 0.00354 2.15385 A10 2.02034 0.00053 0.00000 -0.01029 -0.01205 2.00829 A11 2.15928 -0.00029 0.00000 0.00752 0.00839 2.16767 A12 2.10332 -0.00026 0.00000 0.00289 0.00376 2.10707 A13 2.10278 -0.00095 0.00000 -0.02123 -0.02384 2.07894 A14 2.03945 0.00036 0.00000 0.00761 0.00717 2.04661 A15 1.56792 0.00157 0.00000 0.02810 0.02868 1.59660 A16 2.11932 0.00039 0.00000 -0.00340 -0.00383 2.11549 A17 1.67774 0.00175 0.00000 0.03597 0.03641 1.71415 A18 1.65810 -0.00249 0.00000 0.01201 0.01177 1.66988 A19 2.06892 0.00057 0.00000 -0.01162 -0.01343 2.05549 A20 2.08162 -0.00005 0.00000 0.01845 0.01928 2.10090 A21 2.12202 -0.00041 0.00000 -0.00887 -0.00801 2.11401 A22 2.15711 0.00000 0.00000 -0.00182 -0.00182 2.15529 A23 2.15337 0.00000 0.00000 0.00161 0.00160 2.15498 A24 1.97270 0.00000 0.00000 0.00021 0.00021 1.97291 A25 2.15411 0.00000 0.00000 -0.00026 -0.00026 2.15384 A26 2.15817 0.00000 0.00000 0.00032 0.00032 2.15849 A27 1.97085 0.00000 0.00000 -0.00007 -0.00007 1.97078 A28 2.28259 0.00009 0.00000 -0.04359 -0.04359 2.23900 A29 2.08010 0.00694 0.00000 0.01016 0.01016 2.09026 D1 0.36895 -0.00052 0.00000 0.12727 0.12678 0.49572 D2 -3.03313 -0.00022 0.00000 -0.00514 -0.00458 -3.03770 D3 -2.89602 0.00002 0.00000 0.10532 0.10488 -2.79114 D4 -0.01491 0.00031 0.00000 -0.02708 -0.02647 -0.04138 D5 0.01385 0.00035 0.00000 -0.00419 -0.00426 0.00959 D6 3.00180 0.00102 0.00000 -0.01960 -0.01986 2.98194 D7 -3.00733 -0.00017 0.00000 0.01905 0.01928 -2.98806 D8 -0.01939 0.00050 0.00000 0.00364 0.00368 -0.01570 D9 -0.31015 0.00058 0.00000 -0.12782 -0.12719 -0.43734 D10 2.82138 0.00012 0.00000 -0.12223 -0.12175 2.69963 D11 3.08186 0.00029 0.00000 0.00102 0.00136 3.08321 D12 -0.06980 -0.00017 0.00000 0.00661 0.00680 -0.06300 D13 -0.09535 -0.00049 0.00000 0.01628 0.01651 -0.07884 D14 3.02258 -0.00097 0.00000 0.02157 0.02157 3.04414 D15 3.05653 -0.00002 0.00000 0.01054 0.01093 3.06746 D16 -0.10872 -0.00050 0.00000 0.01583 0.01599 -0.09273 D17 -0.00230 0.00023 0.00000 -0.00584 -0.00578 -0.00808 D18 -3.13179 0.00027 0.00000 -0.00381 -0.00375 -3.13554 D19 3.12845 -0.00027 0.00000 0.00011 0.00005 3.12850 D20 -0.00104 -0.00022 0.00000 0.00214 0.00208 0.00104 D21 0.47062 0.00011 0.00000 0.10072 0.10022 0.57084 D22 -2.88986 -0.00081 0.00000 0.01563 0.01527 -2.87459 D23 -1.22264 -0.00278 0.00000 0.04374 0.04378 -1.17886 D24 -2.64813 0.00058 0.00000 0.09554 0.09528 -2.55285 D25 0.27457 -0.00035 0.00000 0.01044 0.01032 0.28490 D26 1.94180 -0.00232 0.00000 0.03855 0.03884 1.98063 D27 -0.00955 0.00024 0.00000 -0.00284 -0.00272 -0.01227 D28 3.13519 0.00024 0.00000 -0.00192 -0.00180 3.13339 D29 3.10731 -0.00025 0.00000 0.00253 0.00242 3.10972 D30 -0.03114 -0.00025 0.00000 0.00345 0.00333 -0.02781 D31 -0.43883 -0.00005 0.00000 -0.11005 -0.10956 -0.54839 D32 2.86013 -0.00077 0.00000 -0.09676 -0.09635 2.76378 D33 2.93180 0.00093 0.00000 -0.02225 -0.02240 2.90940 D34 -0.05242 0.00021 0.00000 -0.00896 -0.00919 -0.06161 D35 1.19183 0.00269 0.00000 -0.05879 -0.05897 1.13286 D36 -1.79239 0.00197 0.00000 -0.04550 -0.04576 -1.83816 D37 1.18125 -0.00018 0.00000 0.02513 0.02477 1.20601 D38 -0.92456 0.00049 0.00000 0.04090 0.04138 -0.88318 D39 -3.06083 0.00024 0.00000 0.03600 0.03588 -3.02495 D40 1.88753 -0.00001 0.00000 -0.04004 -0.04004 1.84749 Item Value Threshold Converged? Maximum Force 0.012293 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.193602 0.001800 NO RMS Displacement 0.057590 0.001200 NO Predicted change in Energy= 1.512813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531182 -0.414299 1.735280 2 6 0 0.200005 0.796312 1.140328 3 6 0 -1.046206 0.916662 0.355626 4 6 0 -1.551949 -0.358790 -0.220080 5 6 0 -0.670622 -1.541035 -0.006625 6 6 0 0.084629 -1.620481 1.158530 7 1 0 1.243042 -0.446061 2.563052 8 1 0 0.623277 1.725253 1.526407 9 1 0 -0.863529 -2.425222 -0.617025 10 1 0 0.455151 -2.573079 1.522919 11 6 0 -2.717121 -0.482042 -0.869385 12 6 0 -1.662530 2.096619 0.191573 13 1 0 -1.302048 3.019752 0.618892 14 1 0 -2.575853 2.221722 -0.369567 15 1 0 -3.403586 0.338887 -1.024224 16 1 0 -3.069808 -1.413339 -1.289492 17 16 0 1.424421 0.380489 -0.724081 18 8 0 0.668728 -0.811036 -1.150102 19 8 0 2.778073 0.455154 -0.268181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388965 0.000000 3 C 2.482550 1.477594 0.000000 4 C 2.857612 2.500863 1.487948 0.000000 5 C 2.397519 2.745302 2.512482 1.489968 0.000000 6 C 1.409583 2.419614 2.891459 2.484113 1.390792 7 H 1.092228 2.157675 3.459827 3.945303 3.385900 8 H 2.151695 1.091397 2.193564 3.482106 3.833145 9 H 3.394461 3.820691 3.485342 2.213962 1.091599 10 H 2.170531 3.400628 3.974284 3.459707 2.161477 11 C 4.164173 3.766001 2.499796 1.339558 2.460484 12 C 3.674250 2.461701 1.341293 2.492132 3.775671 13 H 4.049662 2.733449 2.134889 3.490110 4.646585 14 H 4.586137 3.466550 2.137500 2.780246 4.233199 15 H 4.864622 4.228522 2.791962 2.135875 3.469685 16 H 4.807749 4.634464 3.497181 2.135324 2.723628 17 S 2.734597 2.268948 2.749044 3.107946 2.931928 18 O 2.915776 2.837136 2.862369 2.449668 1.906383 19 O 3.133421 2.957486 3.902209 4.406121 3.993329 6 7 8 9 10 6 C 0.000000 7 H 2.166534 0.000000 8 H 3.408726 2.484622 0.000000 9 H 2.167766 4.297396 4.902177 0.000000 10 H 1.085131 2.495367 4.301620 2.517964 0.000000 11 C 3.641193 5.240784 4.665858 2.697301 4.489863 12 C 4.219526 4.531168 2.672940 4.662540 5.297465 13 H 4.872971 4.719015 2.491222 5.600672 5.931675 14 H 4.916886 5.504660 3.751751 4.958565 5.979850 15 H 4.557542 5.922487 4.964208 3.775977 5.464187 16 H 3.998273 5.863310 5.605258 2.518687 4.656178 17 S 3.056657 3.394308 2.741335 3.621904 3.835630 18 O 2.515185 3.774991 3.687619 2.288576 3.208652 19 O 3.687602 3.344307 3.078448 4.656128 4.215946 11 12 13 14 15 11 C 0.000000 12 C 2.981156 0.000000 13 H 4.059552 1.079223 0.000000 14 H 2.753200 1.079207 1.799023 0.000000 15 H 1.081266 2.756639 3.781974 2.158421 0.000000 16 H 1.080829 4.061254 5.139960 3.782051 1.803350 17 S 4.232900 3.648670 4.025284 4.417919 4.837507 18 O 3.413358 3.960974 4.657063 4.509342 4.233428 19 O 5.606865 4.756547 4.900147 5.638756 6.228806 16 17 18 19 16 H 0.000000 17 S 4.871920 0.000000 18 O 3.789307 1.473872 0.000000 19 O 6.223508 1.430312 2.613495 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 0.576816 -0.362024 1.720499 2 6 0 0.218074 0.828629 1.101730 3 6 0 -1.050293 0.916303 0.348839 4 6 0 -1.559658 -0.379017 -0.177167 5 6 0 -0.661740 -1.547208 0.044368 6 6 0 0.125937 -1.587623 1.189896 7 1 0 1.311408 -0.364555 2.528788 8 1 0 0.643048 1.771588 1.450114 9 1 0 -0.863028 -2.449700 -0.535787 10 1 0 0.515254 -2.526460 1.570059 11 6 0 -2.741014 -0.530367 -0.790279 12 6 0 -1.681941 2.085870 0.169388 13 1 0 -1.318542 3.023632 0.560881 14 1 0 -2.611464 2.187399 -0.369469 15 1 0 -3.439150 0.279977 -0.948659 16 1 0 -3.096346 -1.476020 -1.174556 17 16 0 1.394676 0.371560 -0.783693 18 8 0 0.638788 -0.837852 -1.155521 19 8 0 2.759577 0.470576 -0.367720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5756830 0.9463482 0.8594554 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 348.2982264698 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.012180 -0.008122 -0.002906 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.628209646845E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591919 -0.006706417 0.001571354 2 6 0.001336541 0.004077050 -0.003647529 3 6 -0.001398343 0.000377283 -0.000048884 4 6 -0.001050247 0.000214980 -0.000118806 5 6 0.000353565 0.001555100 -0.005511148 6 6 0.003802655 0.001870468 0.004180868 7 1 -0.000351926 -0.000029336 0.000248622 8 1 -0.000366172 0.000508220 0.000939728 9 1 -0.000180255 -0.000262808 -0.000036966 10 1 -0.000276142 -0.000043795 0.000328094 11 6 0.000125891 0.000113033 0.000100195 12 6 0.000084985 -0.000279849 0.000021162 13 1 0.000006662 0.000015694 0.000018490 14 1 0.000017997 0.000008184 -0.000081381 15 1 0.000027787 0.000007661 -0.000053272 16 1 -0.000000931 -0.000001155 0.000019088 17 16 0.000939134 0.004052341 0.001252711 18 8 -0.004488669 -0.005529048 0.000221449 19 8 0.000825549 0.000052395 0.000596224 ------------------------------------------------------------------- Cartesian Forces: Max 0.006706417 RMS 0.001981023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005247868 RMS 0.001105722 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 --- -0.04700 0.00191 0.00828 0.01067 0.01300 Eigenvalues --- 0.01713 0.01830 0.01939 0.01981 0.02072 Eigenvalues --- 0.02370 0.02851 0.04159 0.04390 0.04464 Eigenvalues --- 0.04620 0.06568 0.07760 0.08426 0.08528 Eigenvalues --- 0.08610 0.10161 0.10485 0.10690 0.10802 Eigenvalues --- 0.10937 0.13730 0.13886 0.14852 0.15477 Eigenvalues --- 0.17821 0.18595 0.26003 0.26249 0.26853 Eigenvalues --- 0.26933 0.27186 0.27877 0.27946 0.28091 Eigenvalues --- 0.28614 0.36896 0.37832 0.38983 0.45694 Eigenvalues --- 0.49540 0.57007 0.59407 0.70454 0.75569 Eigenvalues --- 0.76990 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D3 R18 1 0.76377 -0.20921 0.20388 -0.17777 -0.17652 D31 D10 D21 D32 R2 1 0.17536 0.16749 -0.16454 0.14974 0.13625 RFO step: Lambda0=7.246441477D-04 Lambda=-3.25666478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01955896 RMS(Int)= 0.00018301 Iteration 2 RMS(Cart)= 0.00026864 RMS(Int)= 0.00007452 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62476 0.00525 0.00000 -0.00366 -0.00364 2.62112 R2 2.66373 -0.00253 0.00000 0.00627 0.00627 2.67000 R3 2.06401 -0.00004 0.00000 -0.00058 -0.00058 2.06344 R4 2.79225 0.00149 0.00000 0.00030 0.00031 2.79256 R5 2.06244 0.00062 0.00000 0.00054 0.00054 2.06299 R6 2.81181 0.00038 0.00000 0.00016 0.00015 2.81197 R7 2.53468 -0.00027 0.00000 0.00029 0.00029 2.53497 R8 2.81563 0.00076 0.00000 -0.00286 -0.00287 2.81276 R9 2.53140 -0.00018 0.00000 0.00061 0.00061 2.53201 R10 2.62822 0.00462 0.00000 -0.00553 -0.00554 2.62267 R11 2.06282 0.00027 0.00000 -0.00008 -0.00008 2.06274 R12 3.60254 -0.00370 0.00000 0.08330 0.08330 3.68584 R13 2.05060 0.00005 0.00000 0.00064 0.00064 2.05124 R14 2.04330 0.00000 0.00000 -0.00024 -0.00024 2.04306 R15 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04246 R16 2.03944 0.00002 0.00000 0.00013 0.00013 2.03957 R17 2.03941 0.00003 0.00000 0.00020 0.00020 2.03961 R18 2.78521 0.00476 0.00000 -0.00652 -0.00652 2.77869 R19 2.70290 0.00097 0.00000 -0.00198 -0.00198 2.70092 A1 2.08866 -0.00026 0.00000 0.00342 0.00322 2.09188 A2 2.10061 0.00016 0.00000 0.00100 0.00107 2.10168 A3 2.08482 0.00011 0.00000 -0.00287 -0.00280 2.08202 A4 2.09389 -0.00041 0.00000 0.00577 0.00552 2.09942 A5 2.09192 0.00005 0.00000 0.00154 0.00154 2.09347 A6 2.03268 0.00009 0.00000 0.00043 0.00043 2.03311 A7 2.00681 0.00034 0.00000 0.00525 0.00506 2.01187 A8 2.12252 -0.00009 0.00000 -0.00336 -0.00326 2.11925 A9 2.15385 -0.00025 0.00000 -0.00190 -0.00180 2.15205 A10 2.00829 -0.00010 0.00000 0.00495 0.00473 2.01302 A11 2.16767 -0.00006 0.00000 -0.00338 -0.00327 2.16440 A12 2.10707 0.00016 0.00000 -0.00159 -0.00147 2.10560 A13 2.07894 0.00012 0.00000 0.00960 0.00926 2.08820 A14 2.04661 0.00008 0.00000 -0.00101 -0.00108 2.04554 A15 1.59660 -0.00027 0.00000 -0.00958 -0.00949 1.58711 A16 2.11549 -0.00020 0.00000 0.00037 0.00028 2.11577 A17 1.71415 -0.00018 0.00000 -0.01538 -0.01531 1.69883 A18 1.66988 0.00049 0.00000 -0.00387 -0.00391 1.66597 A19 2.05549 0.00014 0.00000 0.00652 0.00627 2.06176 A20 2.10090 -0.00020 0.00000 -0.00470 -0.00463 2.09626 A21 2.11401 0.00010 0.00000 0.00064 0.00070 2.11471 A22 2.15529 0.00001 0.00000 0.00062 0.00062 2.15592 A23 2.15498 -0.00001 0.00000 -0.00058 -0.00058 2.15440 A24 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97286 A25 2.15384 0.00000 0.00000 0.00006 0.00006 2.15390 A26 2.15849 -0.00001 0.00000 0.00003 0.00003 2.15852 A27 1.97078 0.00001 0.00000 -0.00008 -0.00008 1.97070 A28 2.23900 0.00012 0.00000 0.00800 0.00800 2.24700 A29 2.09026 -0.00263 0.00000 -0.01165 -0.01165 2.07860 D1 0.49572 0.00031 0.00000 -0.03375 -0.03378 0.46194 D2 -3.03770 -0.00047 0.00000 -0.01121 -0.01121 -3.04892 D3 -2.79114 0.00043 0.00000 -0.02171 -0.02172 -2.81286 D4 -0.04138 -0.00035 0.00000 0.00083 0.00085 -0.04053 D5 0.00959 -0.00033 0.00000 -0.00612 -0.00611 0.00348 D6 2.98194 -0.00009 0.00000 0.01015 0.01014 2.99208 D7 -2.98806 -0.00045 0.00000 -0.01837 -0.01835 -3.00640 D8 -0.01570 -0.00021 0.00000 -0.00210 -0.00210 -0.01780 D9 -0.43734 -0.00032 0.00000 0.03374 0.03377 -0.40357 D10 2.69963 -0.00024 0.00000 0.03218 0.03221 2.73184 D11 3.08321 0.00044 0.00000 0.01176 0.01177 3.09498 D12 -0.06300 0.00052 0.00000 0.01020 0.01020 -0.05280 D13 -0.07884 0.00014 0.00000 0.00202 0.00202 -0.07682 D14 3.04414 0.00021 0.00000 0.00135 0.00134 3.04549 D15 3.06746 0.00006 0.00000 0.00361 0.00363 3.07109 D16 -0.09273 0.00013 0.00000 0.00294 0.00295 -0.08979 D17 -0.00808 -0.00005 0.00000 0.00160 0.00160 -0.00648 D18 -3.13554 -0.00011 0.00000 0.00050 0.00051 -3.13503 D19 3.12850 0.00004 0.00000 -0.00008 -0.00008 3.12842 D20 0.00104 -0.00002 0.00000 -0.00117 -0.00117 -0.00013 D21 0.57084 0.00007 0.00000 -0.03992 -0.03999 0.53085 D22 -2.87459 0.00000 0.00000 -0.00850 -0.00851 -2.88311 D23 -1.17886 0.00042 0.00000 -0.01797 -0.01795 -1.19681 D24 -2.55285 0.00001 0.00000 -0.03925 -0.03931 -2.59216 D25 0.28490 -0.00006 0.00000 -0.00783 -0.00783 0.27707 D26 1.98063 0.00035 0.00000 -0.01730 -0.01727 1.96336 D27 -0.01227 0.00002 0.00000 0.00153 0.00154 -0.01073 D28 3.13339 -0.00002 0.00000 0.00048 0.00049 3.13388 D29 3.10972 0.00009 0.00000 0.00089 0.00088 3.11060 D30 -0.02781 0.00005 0.00000 -0.00015 -0.00016 -0.02797 D31 -0.54839 -0.00002 0.00000 0.04255 0.04263 -0.50576 D32 2.76378 -0.00023 0.00000 0.02668 0.02674 2.79052 D33 2.90940 0.00000 0.00000 0.01000 0.01001 2.91942 D34 -0.06161 -0.00021 0.00000 -0.00586 -0.00588 -0.06749 D35 1.13286 -0.00041 0.00000 0.02453 0.02451 1.15736 D36 -1.83816 -0.00062 0.00000 0.00867 0.00862 -1.82954 D37 1.20601 -0.00044 0.00000 -0.01329 -0.01332 1.19269 D38 -0.88318 -0.00049 0.00000 -0.01959 -0.01954 -0.90271 D39 -3.02495 -0.00036 0.00000 -0.01582 -0.01584 -3.04079 D40 1.84749 -0.00063 0.00000 0.00705 0.00705 1.85454 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.066865 0.001800 NO RMS Displacement 0.019608 0.001200 NO Predicted change in Energy= 2.040850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536629 -0.416022 1.741378 2 6 0 0.187951 0.796971 1.166096 3 6 0 -1.048093 0.913802 0.364651 4 6 0 -1.553559 -0.361003 -0.212933 5 6 0 -0.687849 -1.550419 0.013582 6 6 0 0.091177 -1.624178 1.159805 7 1 0 1.252589 -0.451742 2.565041 8 1 0 0.601385 1.726635 1.561791 9 1 0 -0.887932 -2.435885 -0.592565 10 1 0 0.471943 -2.574719 1.519991 11 6 0 -2.711809 -0.475847 -0.876674 12 6 0 -1.658978 2.095157 0.189428 13 1 0 -1.300386 3.018859 0.617284 14 1 0 -2.565229 2.221162 -0.383068 15 1 0 -3.388928 0.350333 -1.043415 16 1 0 -3.066862 -1.405451 -1.298518 17 16 0 1.421594 0.378164 -0.752225 18 8 0 0.679547 -0.820451 -1.170343 19 8 0 2.772064 0.480099 -0.295461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387039 0.000000 3 C 2.484986 1.477758 0.000000 4 C 2.862035 2.505091 1.488028 0.000000 5 C 2.402391 2.757817 2.515037 1.488447 0.000000 6 C 1.412903 2.423091 2.893363 2.487002 1.387857 7 H 1.091923 2.156336 3.464039 3.949664 3.388559 8 H 2.151145 1.091685 2.194223 3.485923 3.846837 9 H 3.399486 3.834289 3.487452 2.211858 1.091557 10 H 2.170983 3.402085 3.976820 3.465000 2.159531 11 C 4.172545 3.768500 2.497993 1.339883 2.458389 12 C 3.679029 2.459738 1.341447 2.491129 3.776802 13 H 4.054211 2.730042 2.135121 3.489531 4.649512 14 H 4.592335 3.465290 2.137750 2.778488 4.231632 15 H 4.873641 4.227942 2.789204 2.136417 3.467842 16 H 4.817166 4.638836 3.495783 2.135288 2.720721 17 S 2.762598 2.318886 2.762910 3.112674 2.958993 18 O 2.943146 2.883864 2.889391 2.472750 1.950462 19 O 3.154190 2.985666 3.900954 4.407412 4.023618 6 7 8 9 10 6 C 0.000000 7 H 2.167527 0.000000 8 H 3.413188 2.485137 0.000000 9 H 2.165253 4.299899 4.917915 0.000000 10 H 1.085470 2.491700 4.303504 2.516232 0.000000 11 C 3.650019 5.249995 4.666294 2.692396 4.503948 12 C 4.223520 4.539543 2.669911 4.662227 5.302731 13 H 4.877353 4.728268 2.485693 5.602507 5.936678 14 H 4.921747 5.514663 3.748930 4.954322 5.987197 15 H 4.567713 5.933630 4.960232 3.771109 5.480265 16 H 4.008042 5.873186 5.607795 2.511553 4.672721 17 S 3.071684 3.423677 2.801034 3.643936 3.845038 18 O 2.534116 3.797028 3.736083 2.323886 3.218454 19 O 3.705798 3.370402 3.116903 4.689009 4.233005 11 12 13 14 15 11 C 0.000000 12 C 2.975750 0.000000 13 H 4.054257 1.079294 0.000000 14 H 2.745723 1.079315 1.799125 0.000000 15 H 1.081141 2.749007 3.773720 2.148149 0.000000 16 H 1.080823 4.055907 5.134711 3.773859 1.803215 17 S 4.222540 3.650301 4.032121 4.407684 4.819408 18 O 3.421446 3.977241 4.675045 4.516612 4.235486 19 O 5.596830 4.741061 4.885003 5.614773 6.207584 16 17 18 19 16 H 0.000000 17 S 4.860654 0.000000 18 O 3.793973 1.470420 0.000000 19 O 6.217272 1.429263 2.614474 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 0.567261 -0.377564 1.733944 2 6 0 0.199809 0.821184 1.140766 3 6 0 -1.051818 0.913847 0.360629 4 6 0 -1.559585 -0.375658 -0.181197 5 6 0 -0.681910 -1.554755 0.053090 6 6 0 0.118979 -1.600142 1.185638 7 1 0 1.298787 -0.391925 2.544475 8 1 0 0.614432 1.761325 1.509545 9 1 0 -0.887471 -2.453691 -0.530996 10 1 0 0.512734 -2.540706 1.557850 11 6 0 -2.729312 -0.511309 -0.820434 12 6 0 -1.673701 2.087526 0.172959 13 1 0 -1.313264 3.022025 0.575045 14 1 0 -2.591360 2.196113 -0.384743 15 1 0 -3.414903 0.307038 -0.991136 16 1 0 -3.086057 -1.451562 -1.216459 17 16 0 1.399950 0.370854 -0.791615 18 8 0 0.658140 -0.840687 -1.171114 19 8 0 2.758056 0.490556 -0.362648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5541430 0.9411656 0.8589665 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 347.6263666809 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003191 0.002322 0.000648 Ang= -0.46 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) = 0.643437328461E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023547 0.001157183 -0.000202219 2 6 -0.000496770 -0.000618172 0.000540984 3 6 0.000238523 -0.000059414 -0.000007439 4 6 0.000374678 -0.000038478 -0.000021084 5 6 -0.000478198 -0.000405342 0.001384943 6 6 -0.000723437 -0.000465656 -0.000871321 7 1 0.000103933 -0.000013063 -0.000060727 8 1 0.000143049 -0.000101588 -0.000248547 9 1 0.000084678 0.000092130 -0.000028497 10 1 0.000095929 0.000007330 -0.000090505 11 6 -0.000013729 -0.000032090 -0.000051662 12 6 -0.000018439 0.000056992 -0.000035954 13 1 -0.000002049 -0.000004265 -0.000005102 14 1 0.000003359 0.000002393 0.000012458 15 1 -0.000009691 0.000003211 0.000014948 16 1 -0.000001515 -0.000002655 -0.000010052 17 16 -0.000191188 -0.000719358 0.000074895 18 8 0.000906166 0.001129137 -0.000189908 19 8 -0.000038845 0.000011705 -0.000205211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384943 RMS 0.000401782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958756 RMS 0.000215302 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 --- -0.05901 0.00189 0.00831 0.01068 0.01359 Eigenvalues --- 0.01707 0.01838 0.01938 0.01977 0.02080 Eigenvalues --- 0.02418 0.02853 0.04247 0.04408 0.04523 Eigenvalues --- 0.04619 0.06590 0.07789 0.08425 0.08528 Eigenvalues --- 0.08610 0.10174 0.10497 0.10692 0.10804 Eigenvalues --- 0.10949 0.13756 0.13890 0.14853 0.15498 Eigenvalues --- 0.17828 0.18601 0.26003 0.26263 0.26853 Eigenvalues --- 0.26933 0.27193 0.27900 0.27947 0.28093 Eigenvalues --- 0.28786 0.36912 0.37850 0.38985 0.45696 Eigenvalues --- 0.49545 0.57030 0.59420 0.70497 0.75569 Eigenvalues --- 0.76992 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D31 1 0.76970 -0.20144 0.19432 -0.18280 0.17661 D3 D21 D10 D32 R2 1 -0.17246 -0.16729 0.16365 0.15120 0.14218 RFO step: Lambda0=2.603549536D-05 Lambda=-1.45902924D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489725 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62112 -0.00072 0.00000 0.00181 0.00181 2.62293 R2 2.67000 0.00054 0.00000 -0.00161 -0.00161 2.66839 R3 2.06344 0.00002 0.00000 0.00008 0.00008 2.06352 R4 2.79256 -0.00036 0.00000 0.00011 0.00011 2.79266 R5 2.06299 -0.00012 0.00000 0.00004 0.00004 2.06302 R6 2.81197 -0.00018 0.00000 -0.00012 -0.00013 2.81184 R7 2.53497 0.00006 0.00000 -0.00010 -0.00010 2.53487 R8 2.81276 -0.00022 0.00000 0.00020 0.00020 2.81296 R9 2.53201 0.00005 0.00000 -0.00003 -0.00003 2.53199 R10 2.62267 -0.00096 0.00000 0.00133 0.00133 2.62400 R11 2.06274 -0.00007 0.00000 0.00001 0.00001 2.06275 R12 3.68584 0.00083 0.00000 -0.01271 -0.01271 3.67313 R13 2.05124 0.00000 0.00000 -0.00007 -0.00007 2.05117 R14 2.04306 0.00001 0.00000 0.00006 0.00006 2.04312 R15 2.04246 0.00001 0.00000 0.00002 0.00002 2.04248 R16 2.03957 -0.00001 0.00000 -0.00002 -0.00002 2.03955 R17 2.03961 -0.00001 0.00000 -0.00002 -0.00002 2.03959 R18 2.77869 -0.00073 0.00000 0.00210 0.00210 2.78079 R19 2.70092 -0.00010 0.00000 0.00081 0.00081 2.70172 A1 2.09188 0.00000 0.00000 -0.00091 -0.00092 2.09095 A2 2.10168 0.00001 0.00000 -0.00024 -0.00024 2.10144 A3 2.08202 -0.00002 0.00000 0.00083 0.00083 2.08285 A4 2.09942 0.00018 0.00000 -0.00105 -0.00106 2.09835 A5 2.09347 -0.00005 0.00000 -0.00078 -0.00078 2.09268 A6 2.03311 -0.00004 0.00000 -0.00002 -0.00002 2.03308 A7 2.01187 -0.00016 0.00000 -0.00113 -0.00114 2.01072 A8 2.11925 0.00008 0.00000 0.00061 0.00062 2.11987 A9 2.15205 0.00008 0.00000 0.00053 0.00053 2.15258 A10 2.01302 0.00007 0.00000 -0.00072 -0.00073 2.01230 A11 2.16440 0.00000 0.00000 0.00055 0.00055 2.16495 A12 2.10560 -0.00007 0.00000 0.00019 0.00020 2.10580 A13 2.08820 0.00017 0.00000 -0.00032 -0.00033 2.08788 A14 2.04554 -0.00014 0.00000 0.00008 0.00008 2.04561 A15 1.58711 -0.00005 0.00000 -0.00070 -0.00070 1.58641 A16 2.11577 0.00002 0.00000 -0.00033 -0.00033 2.11545 A17 1.69883 -0.00018 0.00000 0.00110 0.00110 1.69994 A18 1.66597 0.00007 0.00000 0.00163 0.00163 1.66760 A19 2.06176 -0.00017 0.00000 -0.00129 -0.00129 2.06046 A20 2.09626 0.00010 0.00000 0.00105 0.00105 2.09732 A21 2.11471 0.00005 0.00000 -0.00021 -0.00021 2.11450 A22 2.15592 -0.00001 0.00000 -0.00014 -0.00014 2.15578 A23 2.15440 0.00001 0.00000 0.00013 0.00013 2.15453 A24 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A25 2.15390 0.00000 0.00000 0.00002 0.00002 2.15392 A26 2.15852 0.00001 0.00000 0.00000 0.00000 2.15853 A27 1.97070 0.00000 0.00000 -0.00002 -0.00002 1.97067 A28 2.24700 -0.00002 0.00000 -0.00222 -0.00222 2.24478 A29 2.07860 0.00033 0.00000 0.00208 0.00208 2.08068 D1 0.46194 -0.00010 0.00000 0.00765 0.00765 0.46959 D2 -3.04892 0.00015 0.00000 0.00190 0.00190 -3.04702 D3 -2.81286 -0.00016 0.00000 0.00486 0.00486 -2.80800 D4 -0.04053 0.00009 0.00000 -0.00089 -0.00089 -0.04143 D5 0.00348 0.00006 0.00000 0.00070 0.00070 0.00419 D6 2.99208 -0.00004 0.00000 -0.00256 -0.00256 2.98952 D7 -3.00640 0.00012 0.00000 0.00354 0.00354 -3.00286 D8 -0.01780 0.00002 0.00000 0.00028 0.00028 -0.01753 D9 -0.40357 0.00007 0.00000 -0.01023 -0.01023 -0.41379 D10 2.73184 0.00012 0.00000 -0.00904 -0.00904 2.72280 D11 3.09498 -0.00017 0.00000 -0.00452 -0.00452 3.09047 D12 -0.05280 -0.00012 0.00000 -0.00332 -0.00332 -0.05612 D13 -0.07682 0.00005 0.00000 0.00491 0.00491 -0.07191 D14 3.04549 0.00008 0.00000 0.00647 0.00647 3.05195 D15 3.07109 0.00000 0.00000 0.00369 0.00370 3.07479 D16 -0.08979 0.00003 0.00000 0.00525 0.00525 -0.08454 D17 -0.00648 -0.00003 0.00000 -0.00084 -0.00084 -0.00731 D18 -3.13503 -0.00002 0.00000 -0.00057 -0.00057 -3.13559 D19 3.12842 0.00003 0.00000 0.00045 0.00045 3.12887 D20 -0.00013 0.00004 0.00000 0.00072 0.00072 0.00059 D21 0.53085 -0.00007 0.00000 0.00309 0.00309 0.53394 D22 -2.88311 0.00011 0.00000 0.00077 0.00077 -2.88234 D23 -1.19681 0.00015 0.00000 0.00225 0.00225 -1.19456 D24 -2.59216 -0.00010 0.00000 0.00159 0.00158 -2.59057 D25 0.27707 0.00008 0.00000 -0.00073 -0.00074 0.27633 D26 1.96336 0.00013 0.00000 0.00075 0.00075 1.96411 D27 -0.01073 -0.00003 0.00000 -0.00065 -0.00065 -0.01138 D28 3.13388 -0.00002 0.00000 -0.00059 -0.00059 3.13329 D29 3.11060 0.00000 0.00000 0.00097 0.00097 3.11158 D30 -0.02797 0.00001 0.00000 0.00103 0.00103 -0.02694 D31 -0.50576 0.00008 0.00000 -0.00609 -0.00609 -0.51185 D32 2.79052 0.00017 0.00000 -0.00290 -0.00290 2.78762 D33 2.91942 -0.00008 0.00000 -0.00374 -0.00374 2.91568 D34 -0.06749 0.00001 0.00000 -0.00055 -0.00055 -0.06804 D35 1.15736 -0.00005 0.00000 -0.00631 -0.00631 1.15105 D36 -1.82954 0.00004 0.00000 -0.00313 -0.00313 -1.83267 D37 1.19269 0.00030 0.00000 0.00477 0.00476 1.19746 D38 -0.90271 0.00015 0.00000 0.00510 0.00510 -0.89761 D39 -3.04079 0.00015 0.00000 0.00487 0.00487 -3.03592 D40 1.85454 0.00039 0.00000 0.00279 0.00279 1.85734 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.020409 0.001800 NO RMS Displacement 0.004894 0.001200 NO Predicted change in Energy= 5.728417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537253 -0.415451 1.739379 2 6 0 0.191443 0.796902 1.158736 3 6 0 -1.048646 0.914065 0.363508 4 6 0 -1.553936 -0.360782 -0.213966 5 6 0 -0.686985 -1.549418 0.012607 6 6 0 0.089886 -1.623496 1.161122 7 1 0 1.254080 -0.449497 2.562419 8 1 0 0.607983 1.726661 1.550991 9 1 0 -0.885880 -2.435017 -0.593742 10 1 0 0.468957 -2.574312 1.522250 11 6 0 -2.711480 -0.476297 -0.878793 12 6 0 -1.661695 2.094857 0.192493 13 1 0 -1.302535 3.018395 0.620205 14 1 0 -2.570551 2.220511 -0.375913 15 1 0 -3.388791 0.349633 -1.046211 16 1 0 -3.065799 -1.406086 -1.300868 17 16 0 1.421498 0.378790 -0.743619 18 8 0 0.675766 -0.817889 -1.164627 19 8 0 2.774688 0.473896 -0.292124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387995 0.000000 3 C 2.485097 1.477815 0.000000 4 C 2.862100 2.504174 1.487961 0.000000 5 C 2.401329 2.755079 2.514494 1.488554 0.000000 6 C 1.412053 2.422529 2.893382 2.487461 1.388561 7 H 1.091968 2.157088 3.463677 3.949827 3.388082 8 H 2.151542 1.091706 2.194276 3.485166 3.843990 9 H 3.398148 3.831071 3.487001 2.212008 1.091561 10 H 2.170828 3.402093 3.976755 3.465004 2.160007 11 C 4.172864 3.768226 2.498287 1.339869 2.458610 12 C 3.678297 2.460169 1.341396 2.491382 3.776659 13 H 4.053229 2.730754 2.135078 3.489682 4.648977 14 H 4.591426 3.465605 2.137694 2.778993 4.232154 15 H 4.874288 4.228465 2.789654 2.136356 3.468032 16 H 4.817307 4.638150 3.496021 2.135357 2.721125 17 S 2.752814 2.303650 2.759322 3.111383 2.955598 18 O 2.935029 2.870564 2.882440 2.466632 1.943734 19 O 3.150248 2.980350 3.904035 4.409057 4.021174 6 7 8 9 10 6 C 0.000000 7 H 2.167315 0.000000 8 H 3.412327 2.485174 0.000000 9 H 2.165695 4.299194 4.914374 0.000000 10 H 1.085430 2.492631 4.303315 2.516428 0.000000 11 C 3.650339 5.250554 4.666445 2.692704 4.503538 12 C 4.222846 4.537843 2.670678 4.662597 5.301799 13 H 4.876329 4.725965 2.486970 5.602408 5.935507 14 H 4.921056 5.512761 3.749656 4.955754 5.985980 15 H 4.568014 5.934397 4.961438 3.771414 5.479842 16 H 4.008368 5.873790 5.607484 2.512125 4.672178 17 S 3.067633 3.412326 2.782768 3.641972 3.842174 18 O 2.530092 3.789595 3.722084 2.319429 3.216691 19 O 3.703936 3.363528 3.108232 4.685351 4.230830 11 12 13 14 15 11 C 0.000000 12 C 2.976666 0.000000 13 H 4.055243 1.079285 0.000000 14 H 2.746911 1.079302 1.799093 0.000000 15 H 1.081175 2.750101 3.775142 2.149186 0.000000 16 H 1.080832 4.056876 5.135724 3.775317 1.803254 17 S 4.222671 3.650653 4.030867 4.411756 4.819885 18 O 3.416405 3.973611 4.670801 4.515807 4.230573 19 O 5.598669 4.748038 4.891889 5.623990 6.210682 16 17 18 19 16 H 0.000000 17 S 4.861290 0.000000 18 O 3.789966 1.471531 0.000000 19 O 6.217974 1.429691 2.614469 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 0.572357 -0.374534 1.729379 2 6 0 0.205374 0.822512 1.130268 3 6 0 -1.052119 0.913801 0.359350 4 6 0 -1.560098 -0.376744 -0.179611 5 6 0 -0.679783 -1.554150 0.053959 6 6 0 0.121776 -1.597910 1.186960 7 1 0 1.306694 -0.385749 2.537474 8 1 0 0.623251 1.763425 1.493423 9 1 0 -0.884933 -2.454052 -0.528788 10 1 0 0.515428 -2.538019 1.560314 11 6 0 -2.730585 -0.514672 -0.816937 12 6 0 -1.677361 2.086329 0.176062 13 1 0 -1.316053 3.021395 0.576017 14 1 0 -2.598960 2.193322 -0.375391 15 1 0 -3.417375 0.302719 -0.987614 16 1 0 -3.086889 -1.455832 -1.211226 17 16 0 1.397899 0.371760 -0.788459 18 8 0 0.652275 -0.838908 -1.167578 19 8 0 2.759613 0.486013 -0.368104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592693 0.9421951 0.8589353 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 347.7688549927 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000493 -0.000791 -0.000200 Ang= 0.11 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) = 0.644087571783E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003386 -0.000158656 0.000075830 2 6 0.000058155 0.000105532 -0.000036177 3 6 -0.000050637 0.000015558 -0.000024512 4 6 0.000014597 -0.000018062 0.000022975 5 6 0.000017732 0.000017413 -0.000053849 6 6 -0.000008264 0.000034648 0.000043304 7 1 -0.000001070 -0.000002598 0.000003338 8 1 -0.000016935 0.000024362 0.000038235 9 1 0.000015051 0.000015234 -0.000005794 10 1 0.000004758 -0.000001806 -0.000002312 11 6 -0.000001166 0.000001489 0.000002185 12 6 0.000002941 -0.000009325 0.000000333 13 1 0.000000105 0.000001141 0.000000570 14 1 -0.000000224 0.000000073 -0.000001574 15 1 0.000000110 -0.000000096 -0.000000338 16 1 -0.000000132 -0.000000221 -0.000000379 17 16 0.000021429 0.000045079 -0.000137649 18 8 -0.000056333 -0.000068902 0.000021841 19 8 -0.000003501 -0.000000866 0.000053973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158656 RMS 0.000040534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133235 RMS 0.000037350 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 --- -0.06072 0.00166 0.00824 0.01068 0.01339 Eigenvalues --- 0.01693 0.01835 0.01935 0.01964 0.02082 Eigenvalues --- 0.02416 0.02852 0.04224 0.04417 0.04595 Eigenvalues --- 0.04788 0.06732 0.07803 0.08453 0.08528 Eigenvalues --- 0.08616 0.10177 0.10495 0.10692 0.10805 Eigenvalues --- 0.10947 0.13810 0.13942 0.14853 0.15534 Eigenvalues --- 0.17874 0.18701 0.26003 0.26271 0.26853 Eigenvalues --- 0.26934 0.27195 0.27908 0.27947 0.28096 Eigenvalues --- 0.28903 0.36914 0.37872 0.38996 0.45716 Eigenvalues --- 0.49569 0.57034 0.59411 0.70825 0.75571 Eigenvalues --- 0.77006 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 R18 1 0.77578 -0.19779 0.19240 0.18079 -0.17989 D21 D3 D10 D32 D24 1 -0.16961 -0.16580 0.16378 0.14803 -0.14284 RFO step: Lambda0=1.275930560D-08 Lambda=-6.85986172D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060327 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62293 0.00012 0.00000 -0.00001 -0.00001 2.62292 R2 2.66839 -0.00003 0.00000 0.00010 0.00010 2.66849 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R4 2.79266 0.00007 0.00000 0.00004 0.00004 2.79270 R5 2.06302 0.00003 0.00000 0.00001 0.00001 2.06304 R6 2.81184 0.00003 0.00000 0.00002 0.00002 2.81186 R7 2.53487 -0.00001 0.00000 0.00000 0.00000 2.53487 R8 2.81296 -0.00001 0.00000 -0.00005 -0.00005 2.81291 R9 2.53199 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.62400 0.00005 0.00000 -0.00011 -0.00011 2.62389 R11 2.06275 -0.00001 0.00000 -0.00005 -0.00005 2.06271 R12 3.67313 0.00000 0.00000 0.00009 0.00009 3.67322 R13 2.05117 0.00000 0.00000 0.00002 0.00002 2.05119 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78079 0.00002 0.00000 -0.00016 -0.00016 2.78063 R19 2.70172 0.00001 0.00000 -0.00005 -0.00005 2.70167 A1 2.09095 -0.00002 0.00000 0.00005 0.00005 2.09100 A2 2.10144 0.00001 0.00000 0.00001 0.00001 2.10145 A3 2.08285 0.00001 0.00000 -0.00006 -0.00006 2.08279 A4 2.09835 -0.00005 0.00000 -0.00004 -0.00004 2.09831 A5 2.09268 0.00002 0.00000 0.00007 0.00007 2.09275 A6 2.03308 0.00002 0.00000 0.00003 0.00003 2.03311 A7 2.01072 0.00001 0.00000 0.00004 0.00004 2.01076 A8 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A9 2.15258 -0.00001 0.00000 -0.00004 -0.00004 2.15254 A10 2.01230 0.00002 0.00000 0.00009 0.00009 2.01239 A11 2.16495 -0.00001 0.00000 -0.00006 -0.00006 2.16489 A12 2.10580 -0.00001 0.00000 -0.00003 -0.00003 2.10576 A13 2.08788 -0.00003 0.00000 -0.00016 -0.00016 2.08771 A14 2.04561 0.00004 0.00000 0.00011 0.00011 2.04572 A15 1.58641 -0.00001 0.00000 0.00017 0.00017 1.58659 A16 2.11545 -0.00001 0.00000 0.00011 0.00011 2.11555 A17 1.69994 0.00011 0.00000 0.00050 0.00050 1.70043 A18 1.66760 -0.00008 0.00000 -0.00088 -0.00088 1.66672 A19 2.06046 0.00005 0.00000 0.00011 0.00011 2.06057 A20 2.09732 -0.00003 0.00000 -0.00011 -0.00011 2.09721 A21 2.11450 -0.00003 0.00000 -0.00003 -0.00003 2.11447 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15392 0.00000 0.00000 -0.00002 -0.00002 2.15390 A26 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24478 0.00002 0.00000 0.00019 0.00019 2.24497 A29 2.08068 0.00013 0.00000 0.00018 0.00018 2.08086 D1 0.46959 0.00000 0.00000 -0.00033 -0.00033 0.46927 D2 -3.04702 -0.00002 0.00000 -0.00014 -0.00014 -3.04716 D3 -2.80800 0.00001 0.00000 -0.00038 -0.00038 -2.80838 D4 -0.04143 -0.00002 0.00000 -0.00020 -0.00020 -0.04163 D5 0.00419 -0.00001 0.00000 0.00005 0.00005 0.00424 D6 2.98952 0.00000 0.00000 -0.00019 -0.00019 2.98933 D7 -3.00286 -0.00001 0.00000 0.00010 0.00010 -3.00276 D8 -0.01753 0.00000 0.00000 -0.00014 -0.00014 -0.01767 D9 -0.41379 0.00001 0.00000 0.00057 0.00057 -0.41322 D10 2.72280 -0.00001 0.00000 0.00037 0.00037 2.72317 D11 3.09047 0.00003 0.00000 0.00038 0.00038 3.09085 D12 -0.05612 0.00001 0.00000 0.00018 0.00018 -0.05594 D13 -0.07191 -0.00002 0.00000 -0.00053 -0.00053 -0.07244 D14 3.05195 -0.00003 0.00000 -0.00060 -0.00060 3.05136 D15 3.07479 0.00000 0.00000 -0.00032 -0.00032 3.07446 D16 -0.08454 -0.00002 0.00000 -0.00039 -0.00039 -0.08492 D17 -0.00731 0.00001 0.00000 0.00010 0.00010 -0.00721 D18 -3.13559 0.00001 0.00000 0.00007 0.00007 -3.13552 D19 3.12887 -0.00001 0.00000 -0.00012 -0.00012 3.12875 D20 0.00059 -0.00001 0.00000 -0.00015 -0.00015 0.00044 D21 0.53394 0.00002 0.00000 0.00027 0.00027 0.53421 D22 -2.88234 -0.00001 0.00000 0.00050 0.00050 -2.88184 D23 -1.19456 -0.00010 0.00000 -0.00039 -0.00039 -1.19494 D24 -2.59057 0.00003 0.00000 0.00033 0.00033 -2.59024 D25 0.27633 0.00000 0.00000 0.00057 0.00057 0.27690 D26 1.96411 -0.00009 0.00000 -0.00032 -0.00032 1.96379 D27 -0.01138 0.00001 0.00000 -0.00003 -0.00003 -0.01141 D28 3.13329 0.00001 0.00000 0.00002 0.00002 3.13330 D29 3.11158 -0.00001 0.00000 -0.00009 -0.00009 3.11148 D30 -0.02694 -0.00001 0.00000 -0.00005 -0.00005 -0.02699 D31 -0.51185 -0.00001 0.00000 -0.00002 -0.00002 -0.51186 D32 2.78762 -0.00002 0.00000 0.00024 0.00024 2.78786 D33 2.91568 0.00002 0.00000 -0.00026 -0.00026 2.91542 D34 -0.06804 0.00000 0.00000 0.00000 0.00000 -0.06804 D35 1.15105 0.00004 0.00000 0.00045 0.00045 1.15150 D36 -1.83267 0.00003 0.00000 0.00070 0.00070 -1.83197 D37 1.19746 -0.00007 0.00000 -0.00080 -0.00080 1.19666 D38 -0.89761 -0.00005 0.00000 -0.00071 -0.00071 -0.89832 D39 -3.03592 -0.00004 0.00000 -0.00073 -0.00073 -3.03665 D40 1.85734 -0.00011 0.00000 -0.00204 -0.00204 1.85530 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003515 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-3.366135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537019 -0.415514 1.739798 2 6 0 0.191304 0.796957 1.159359 3 6 0 -1.048464 0.914118 0.363595 4 6 0 -1.553731 -0.360762 -0.213853 5 6 0 -0.686820 -1.549415 0.012597 6 6 0 0.089776 -1.623517 1.161226 7 1 0 1.253737 -0.449744 2.562918 8 1 0 0.607626 1.726691 1.551921 9 1 0 -0.885385 -2.434856 -0.594048 10 1 0 0.469021 -2.574331 1.522215 11 6 0 -2.711360 -0.476268 -0.878544 12 6 0 -1.661422 2.094912 0.192283 13 1 0 -1.302366 3.018467 0.620049 14 1 0 -2.570070 2.220564 -0.376453 15 1 0 -3.388721 0.349648 -1.045819 16 1 0 -3.065716 -1.406048 -1.300607 17 16 0 1.421290 0.378659 -0.745479 18 8 0 0.675775 -0.818478 -1.165265 19 8 0 2.773762 0.474382 -0.292050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387990 0.000000 3 C 2.485078 1.477833 0.000000 4 C 2.861989 2.504231 1.487972 0.000000 5 C 2.401403 2.755291 2.514554 1.488526 0.000000 6 C 1.412106 2.422604 2.893337 2.487269 1.388503 7 H 1.091963 2.157083 3.463708 3.949715 3.388093 8 H 2.151587 1.091711 2.194317 3.485238 3.844213 9 H 3.398207 3.831228 3.487019 2.212035 1.091536 10 H 2.170819 3.402113 3.976737 3.464873 2.159946 11 C 4.172694 3.768237 2.498261 1.339874 2.458565 12 C 3.678340 2.460186 1.341395 2.491361 3.776672 13 H 4.053319 2.730752 2.135069 3.489665 4.649025 14 H 4.591450 3.465625 2.137698 2.778961 4.232107 15 H 4.874070 4.228412 2.789601 2.136361 3.467990 16 H 4.817148 4.638194 3.496004 2.135358 2.721067 17 S 2.754859 2.305699 2.759791 3.111289 2.955720 18 O 2.936158 2.871971 2.883106 2.466857 1.943783 19 O 3.150134 2.979888 3.902903 4.408036 4.020472 6 7 8 9 10 6 C 0.000000 7 H 2.167323 0.000000 8 H 3.412434 2.485246 0.000000 9 H 2.165686 4.299179 4.914543 0.000000 10 H 1.085443 2.492530 4.303357 2.516434 0.000000 11 C 3.650097 5.250368 4.666461 2.692804 4.503370 12 C 4.222826 4.537988 2.670726 4.662547 5.301823 13 H 4.876366 4.726192 2.486993 5.602377 5.935579 14 H 4.920995 5.512889 3.749704 4.955647 5.985985 15 H 4.567753 5.934174 4.961379 3.771505 5.479655 16 H 4.008122 5.873586 5.607531 2.512273 4.671999 17 S 3.068739 3.414647 2.785190 3.641366 3.843098 18 O 2.530621 3.790693 3.723658 2.318660 3.216880 19 O 3.703643 3.363826 3.108159 4.684466 4.230608 11 12 13 14 15 11 C 0.000000 12 C 2.976577 0.000000 13 H 4.055147 1.079286 0.000000 14 H 2.746809 1.079300 1.799094 0.000000 15 H 1.081173 2.749982 3.774994 2.149084 0.000000 16 H 1.080831 4.056783 5.135626 3.775187 1.803253 17 S 4.222252 3.650759 4.031321 4.411320 4.819466 18 O 3.416431 3.974074 4.671459 4.515916 4.230710 19 O 5.597703 4.746742 4.890716 5.622527 6.209663 16 17 18 19 16 H 0.000000 17 S 4.860718 0.000000 18 O 3.789764 1.471446 0.000000 19 O 6.217130 1.429664 2.614487 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 0.571700 -0.374690 1.730230 2 6 0 0.204979 0.822522 1.131302 3 6 0 -1.051971 0.913842 0.359467 4 6 0 -1.559743 -0.376701 -0.179726 5 6 0 -0.679523 -1.554131 0.053896 6 6 0 0.121420 -1.597993 1.187258 7 1 0 1.305686 -0.386142 2.538633 8 1 0 0.622519 1.763393 1.494972 9 1 0 -0.884159 -2.453835 -0.529292 10 1 0 0.515144 -2.538125 1.560513 11 6 0 -2.730116 -0.514584 -0.817282 12 6 0 -1.677091 2.086371 0.175784 13 1 0 -1.316021 3.021428 0.575979 14 1 0 -2.598323 2.193386 -0.376275 15 1 0 -3.416913 0.302799 -0.987957 16 1 0 -3.086322 -1.455709 -1.211741 17 16 0 1.397975 0.371703 -0.789575 18 8 0 0.652731 -0.839378 -1.167791 19 8 0 2.758877 0.486595 -0.366861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584643 0.9421879 0.8590991 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 347.7595078838 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000079 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065675300E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008298 0.000029403 -0.000024207 2 6 -0.000024734 -0.000007461 0.000007375 3 6 0.000009489 -0.000003833 0.000002789 4 6 0.000005833 0.000002448 -0.000004303 5 6 -0.000023146 -0.000008725 0.000044002 6 6 -0.000002657 -0.000013244 -0.000028550 7 1 0.000001291 -0.000000327 -0.000000602 8 1 0.000002361 -0.000006201 -0.000006395 9 1 -0.000004809 -0.000000268 0.000000598 10 1 0.000001762 0.000000886 -0.000000881 11 6 -0.000001110 -0.000001091 0.000002155 12 6 0.000001755 0.000002615 -0.000006350 13 1 0.000000019 -0.000000366 -0.000000216 14 1 0.000000491 0.000000130 0.000000145 15 1 -0.000000138 0.000000153 0.000000326 16 1 0.000000080 -0.000000029 -0.000000322 17 16 -0.000021169 -0.000019409 0.000054922 18 8 0.000036339 0.000024013 -0.000021317 19 8 0.000010042 0.000001308 -0.000019171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054922 RMS 0.000014982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063797 RMS 0.000014224 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 --- -0.06027 -0.00389 0.00820 0.01066 0.01310 Eigenvalues --- 0.01676 0.01765 0.01922 0.01947 0.02080 Eigenvalues --- 0.02426 0.02865 0.04196 0.04417 0.04583 Eigenvalues --- 0.05103 0.06837 0.07811 0.08528 0.08578 Eigenvalues --- 0.08819 0.10179 0.10495 0.10697 0.10805 Eigenvalues --- 0.10947 0.13823 0.14390 0.14854 0.15573 Eigenvalues --- 0.17924 0.19773 0.26005 0.26276 0.26853 Eigenvalues --- 0.26934 0.27210 0.27925 0.27947 0.28098 Eigenvalues --- 0.29031 0.36951 0.37940 0.39058 0.45786 Eigenvalues --- 0.49668 0.57057 0.59428 0.71534 0.75576 Eigenvalues --- 0.77046 Eigenvectors required to have negative eigenvalues: R12 D9 D1 R18 D31 1 0.77792 0.19957 -0.19741 -0.17864 0.17810 D10 D3 D21 D32 R2 1 0.16773 -0.16677 -0.15915 0.14956 0.14093 RFO step: Lambda0=7.424955189D-09 Lambda=-3.89187691D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15510201 RMS(Int)= 0.00924254 Iteration 2 RMS(Cart)= 0.01871009 RMS(Int)= 0.00137109 Iteration 3 RMS(Cart)= 0.00017218 RMS(Int)= 0.00136797 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00136797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62292 -0.00001 0.00000 0.00386 0.00447 2.62739 R2 2.66849 0.00001 0.00000 -0.00361 -0.00224 2.66625 R3 2.06351 0.00000 0.00000 0.00146 0.00146 2.06497 R4 2.79270 -0.00002 0.00000 -0.00323 -0.00382 2.78888 R5 2.06304 -0.00001 0.00000 -0.00075 -0.00075 2.06228 R6 2.81186 -0.00001 0.00000 -0.00338 -0.00471 2.80715 R7 2.53487 0.00000 0.00000 0.00035 0.00035 2.53522 R8 2.81291 0.00000 0.00000 0.00278 0.00217 2.81507 R9 2.53199 0.00000 0.00000 -0.00184 -0.00184 2.53015 R10 2.62389 -0.00003 0.00000 0.00271 0.00341 2.62730 R11 2.06271 0.00000 0.00000 0.00133 0.00133 2.06403 R12 3.67322 0.00001 0.00000 -0.04228 -0.04228 3.63094 R13 2.05119 0.00000 0.00000 -0.00130 -0.00130 2.04989 R14 2.04312 0.00000 0.00000 0.00042 0.00042 2.04354 R15 2.04248 0.00000 0.00000 0.00015 0.00015 2.04262 R16 2.03955 0.00000 0.00000 -0.00018 -0.00018 2.03938 R17 2.03958 0.00000 0.00000 -0.00048 -0.00048 2.03910 R18 2.78063 -0.00001 0.00000 0.01293 0.01293 2.79356 R19 2.70167 0.00000 0.00000 0.00485 0.00485 2.70653 A1 2.09100 0.00001 0.00000 0.01002 0.00877 2.09977 A2 2.10145 0.00000 0.00000 -0.00712 -0.00653 2.09491 A3 2.08279 0.00000 0.00000 -0.00350 -0.00278 2.08000 A4 2.09831 0.00001 0.00000 0.02159 0.01807 2.11638 A5 2.09275 0.00000 0.00000 -0.00910 -0.00768 2.08507 A6 2.03311 0.00000 0.00000 -0.00414 -0.00236 2.03075 A7 2.01076 -0.00001 0.00000 -0.00764 -0.01370 1.99706 A8 2.11987 0.00001 0.00000 0.00950 0.01245 2.13233 A9 2.15254 0.00000 0.00000 -0.00177 0.00119 2.15373 A10 2.01239 0.00000 0.00000 -0.00262 -0.00896 2.00343 A11 2.16489 0.00000 0.00000 0.00193 0.00493 2.16982 A12 2.10576 0.00000 0.00000 0.00023 0.00318 2.10894 A13 2.08771 0.00001 0.00000 -0.01332 -0.01596 2.07176 A14 2.04572 -0.00002 0.00000 -0.00800 -0.00628 2.03944 A15 1.58659 0.00001 0.00000 0.05982 0.05975 1.64634 A16 2.11555 0.00001 0.00000 0.01986 0.02081 2.13636 A17 1.70043 -0.00004 0.00000 -0.01957 -0.01895 1.68149 A18 1.66672 0.00003 0.00000 -0.03419 -0.03408 1.63265 A19 2.06057 -0.00002 0.00000 -0.01395 -0.01520 2.04537 A20 2.09721 0.00001 0.00000 0.00410 0.00467 2.10188 A21 2.11447 0.00001 0.00000 0.00608 0.00653 2.12100 A22 2.15578 0.00000 0.00000 -0.00123 -0.00124 2.15455 A23 2.15453 0.00000 0.00000 0.00121 0.00120 2.15573 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A25 2.15390 0.00000 0.00000 -0.00017 -0.00018 2.15373 A26 2.15854 0.00000 0.00000 -0.00035 -0.00035 2.15819 A27 1.97068 0.00000 0.00000 0.00058 0.00058 1.97125 A28 2.24497 -0.00001 0.00000 -0.01879 -0.01879 2.22618 A29 2.08086 -0.00006 0.00000 -0.01639 -0.01639 2.06447 D1 0.46927 -0.00001 0.00000 -0.04089 -0.04217 0.42710 D2 -3.04716 0.00000 0.00000 -0.01628 -0.01719 -3.06435 D3 -2.80838 -0.00001 0.00000 -0.04631 -0.04693 -2.85531 D4 -0.04163 0.00000 0.00000 -0.02170 -0.02195 -0.06358 D5 0.00424 0.00000 0.00000 -0.03291 -0.03302 -0.02878 D6 2.98933 0.00000 0.00000 -0.05913 -0.05857 2.93076 D7 -3.00276 0.00000 0.00000 -0.02725 -0.02799 -3.03075 D8 -0.01767 0.00000 0.00000 -0.05347 -0.05354 -0.07121 D9 -0.41322 0.00000 0.00000 0.17511 0.17494 -0.23828 D10 2.72317 0.00001 0.00000 0.19214 0.19247 2.91564 D11 3.09085 -0.00001 0.00000 0.15259 0.15198 -3.04035 D12 -0.05594 0.00000 0.00000 0.16962 0.16951 0.11357 D13 -0.07244 0.00001 0.00000 -0.22013 -0.21922 -0.29166 D14 3.05136 0.00001 0.00000 -0.24971 -0.24898 2.80238 D15 3.07446 0.00000 0.00000 -0.23756 -0.23704 2.83743 D16 -0.08492 0.00000 0.00000 -0.26714 -0.26679 -0.35171 D17 -0.00721 0.00000 0.00000 -0.02248 -0.02280 -0.03001 D18 -3.13552 0.00000 0.00000 -0.02871 -0.02903 3.11863 D19 3.12875 0.00000 0.00000 -0.00404 -0.00372 3.12503 D20 0.00044 0.00000 0.00000 -0.01027 -0.00995 -0.00951 D21 0.53421 -0.00001 0.00000 0.15873 0.15860 0.69281 D22 -2.88184 0.00001 0.00000 0.15623 0.15651 -2.72533 D23 -1.19494 0.00004 0.00000 0.14817 0.14842 -1.04652 D24 -2.59024 -0.00001 0.00000 0.18720 0.18719 -2.40305 D25 0.27690 0.00000 0.00000 0.18470 0.18510 0.46200 D26 1.96379 0.00004 0.00000 0.17664 0.17701 2.14080 D27 -0.01141 0.00000 0.00000 -0.00074 -0.00051 -0.01192 D28 3.13330 0.00000 0.00000 0.00535 0.00558 3.13888 D29 3.11148 0.00000 0.00000 -0.03185 -0.03208 3.07940 D30 -0.02699 0.00000 0.00000 -0.02577 -0.02600 -0.05299 D31 -0.51186 0.00001 0.00000 -0.02195 -0.02084 -0.53271 D32 2.78786 0.00001 0.00000 0.00476 0.00521 2.79306 D33 2.91542 0.00000 0.00000 -0.01460 -0.01385 2.90157 D34 -0.06804 0.00000 0.00000 0.01210 0.01220 -0.05584 D35 1.15150 -0.00001 0.00000 0.03388 0.03457 1.18606 D36 -1.83197 0.00000 0.00000 0.06059 0.06062 -1.77135 D37 1.19666 0.00003 0.00000 0.00480 0.00363 1.20029 D38 -0.89832 0.00002 0.00000 0.01057 0.01226 -0.88607 D39 -3.03665 0.00002 0.00000 0.00140 0.00089 -3.03577 D40 1.85530 0.00004 0.00000 -0.03230 -0.03230 1.82300 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.573574 0.001800 NO RMS Displacement 0.165673 0.001200 NO Predicted change in Energy=-1.099981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495863 -0.458841 1.727037 2 6 0 0.131958 0.777198 1.204670 3 6 0 -1.042376 0.919992 0.322301 4 6 0 -1.578621 -0.363486 -0.199019 5 6 0 -0.649296 -1.521905 -0.082635 6 6 0 0.118649 -1.648751 1.069374 7 1 0 1.184848 -0.513427 2.573437 8 1 0 0.491854 1.689390 1.683571 9 1 0 -0.804951 -2.350903 -0.776552 10 1 0 0.557790 -2.598145 1.356598 11 6 0 -2.813970 -0.521433 -0.690563 12 6 0 -1.562462 2.117470 0.013444 13 1 0 -1.182120 3.048909 0.403853 14 1 0 -2.406982 2.250853 -0.644839 15 1 0 -3.541451 0.277010 -0.742297 16 1 0 -3.190049 -1.461506 -1.068974 17 16 0 1.443349 0.452631 -0.622196 18 8 0 0.720742 -0.717887 -1.163547 19 8 0 2.772480 0.488298 -0.089819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390355 0.000000 3 C 2.498128 1.475814 0.000000 4 C 2.832361 2.489495 1.485480 0.000000 5 C 2.390901 2.748343 2.506262 1.489672 0.000000 6 C 1.410921 2.429756 2.916255 2.478195 1.390307 7 H 1.092736 2.155879 3.476037 3.917366 3.381691 8 H 2.148674 1.091313 2.190637 3.470635 3.838505 9 H 3.397054 3.819432 3.458700 2.209510 1.092240 10 H 2.172023 3.405489 4.000950 3.460910 2.164889 11 C 4.099232 3.735887 2.498429 1.338899 2.460962 12 C 3.716245 2.467064 1.341579 2.490089 3.753418 13 H 4.107402 2.743862 2.135056 3.487852 4.627408 14 H 4.625445 3.469663 2.137451 2.778436 4.199909 15 H 4.789467 4.187458 2.791446 2.134968 3.469266 16 H 4.733811 4.606190 3.495666 2.135221 2.726158 17 S 2.692100 2.272120 2.699876 3.158707 2.927299 18 O 2.910868 2.861888 2.828247 2.518528 1.921411 19 O 3.062845 2.954915 3.861261 4.435036 3.968567 6 7 8 9 10 6 C 0.000000 7 H 2.165166 0.000000 8 H 3.414631 2.474773 0.000000 9 H 2.180252 4.307905 4.904883 0.000000 10 H 1.084754 2.493982 4.300490 2.543330 0.000000 11 C 3.601178 5.161813 4.631709 2.718550 4.457844 12 C 4.257410 4.585073 2.681938 4.600464 5.341962 13 H 4.919647 4.795818 2.507620 5.540179 5.985335 14 H 4.952197 5.558757 3.760317 4.874424 6.025646 15 H 4.515201 5.827245 4.913980 3.794144 5.429149 16 H 3.943993 5.771112 5.573245 2.562270 4.606696 17 S 3.005336 3.348457 2.784147 3.597010 3.742603 18 O 2.492982 3.771240 3.735432 2.268093 3.148501 19 O 3.599101 3.258368 3.128704 4.618515 4.064862 11 12 13 14 15 11 C 0.000000 12 C 3.004282 0.000000 13 H 4.075294 1.079193 0.000000 14 H 2.802374 1.079047 1.799148 0.000000 15 H 1.081395 2.806214 3.816219 2.278722 0.000000 16 H 1.080910 4.077958 5.152169 3.817682 1.803508 17 S 4.367865 3.494370 3.832300 4.249607 4.989338 18 O 3.571624 3.825908 4.501820 4.343401 4.396995 19 O 5.708667 4.632126 4.737015 5.499225 6.351071 16 17 18 19 16 H 0.000000 17 S 5.033081 0.000000 18 O 3.981984 1.478288 0.000000 19 O 6.349192 1.432232 2.611016 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 0.560553 -0.563326 1.642989 2 6 0 0.204508 0.703506 1.194152 3 6 0 -1.009306 0.915035 0.381785 4 6 0 -1.606915 -0.330038 -0.165304 5 6 0 -0.705174 -1.515653 -0.147937 6 6 0 0.117267 -1.712929 0.955525 7 1 0 1.290429 -0.672870 2.448814 8 1 0 0.613633 1.584127 1.692234 9 1 0 -0.919180 -2.308820 -0.867711 10 1 0 0.544229 -2.684959 1.178133 11 6 0 -2.869823 -0.434660 -0.597473 12 6 0 -1.511337 2.137834 0.152527 13 1 0 -1.085825 3.041089 0.562074 14 1 0 -2.384623 2.321662 -0.454039 15 1 0 -3.576676 0.383467 -0.576449 16 1 0 -3.290700 -1.347178 -0.995645 17 16 0 1.410642 0.427236 -0.711483 18 8 0 0.629077 -0.699413 -1.263888 19 8 0 2.765897 0.405549 -0.248772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6194945 0.9558428 0.8482936 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 348.6226737166 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 -0.039604 -0.004260 0.014615 Ang= -4.86 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) = 0.746049057841E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967925 -0.004060647 0.003472655 2 6 0.002501538 0.000957061 -0.001417579 3 6 -0.002930606 0.001032497 0.001782489 4 6 -0.000663629 -0.000565978 -0.001673177 5 6 0.002014130 -0.000352748 -0.005985673 6 6 0.001285835 0.002295036 0.002193557 7 1 -0.000301039 0.000049441 0.000286553 8 1 0.000403734 0.000580362 -0.000061838 9 1 -0.000402235 -0.001135654 0.001747792 10 1 -0.001023992 -0.000260033 0.000646058 11 6 0.000454974 0.000423593 -0.000272197 12 6 0.000025522 -0.000690584 0.000542350 13 1 -0.000011006 0.000053528 0.000005341 14 1 -0.000136367 -0.000157891 0.000047859 15 1 0.000151689 0.000083398 -0.000118420 16 1 0.000016612 -0.000023226 0.000058403 17 16 0.003050215 0.002181196 -0.002721743 18 8 -0.003560158 -0.000548901 0.001684531 19 8 0.000092709 0.000139550 -0.000216961 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985673 RMS 0.001634110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012333640 RMS 0.001800168 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 --- -0.06026 0.00202 0.00821 0.01069 0.01311 Eigenvalues --- 0.01679 0.01790 0.01924 0.01947 0.02088 Eigenvalues --- 0.02428 0.02867 0.04197 0.04417 0.04582 Eigenvalues --- 0.05119 0.06864 0.07810 0.08528 0.08578 Eigenvalues --- 0.08818 0.10182 0.10503 0.10695 0.10805 Eigenvalues --- 0.10962 0.13809 0.14355 0.14826 0.15558 Eigenvalues --- 0.17914 0.19841 0.25995 0.26278 0.26853 Eigenvalues --- 0.26934 0.27200 0.27936 0.27948 0.28098 Eigenvalues --- 0.29108 0.36937 0.37942 0.39001 0.45778 Eigenvalues --- 0.49732 0.57099 0.59462 0.71801 0.75567 Eigenvalues --- 0.77054 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D31 1 -0.77922 0.19764 -0.19131 0.17904 -0.17703 D3 D21 D10 D32 R2 1 0.16690 0.16561 -0.15855 -0.14828 -0.14110 RFO step: Lambda0=2.765280880D-05 Lambda=-1.65448512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09627798 RMS(Int)= 0.00191381 Iteration 2 RMS(Cart)= 0.00358685 RMS(Int)= 0.00046154 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00046154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62739 0.00227 0.00000 -0.00525 -0.00507 2.62232 R2 2.66625 -0.00163 0.00000 0.00208 0.00254 2.66879 R3 2.06497 0.00003 0.00000 -0.00145 -0.00145 2.06352 R4 2.78888 0.00254 0.00000 0.00398 0.00380 2.79268 R5 2.06228 0.00059 0.00000 0.00025 0.00025 2.06253 R6 2.80715 0.00108 0.00000 0.00545 0.00500 2.81215 R7 2.53522 -0.00080 0.00000 -0.00062 -0.00062 2.53460 R8 2.81507 0.00036 0.00000 -0.00075 -0.00096 2.81411 R9 2.53015 -0.00051 0.00000 0.00073 0.00073 2.53088 R10 2.62730 0.00313 0.00000 -0.00288 -0.00262 2.62468 R11 2.06403 -0.00019 0.00000 -0.00200 -0.00200 2.06203 R12 3.63094 0.00115 0.00000 0.03422 0.03422 3.66516 R13 2.04989 -0.00002 0.00000 0.00103 0.00103 2.05092 R14 2.04354 -0.00003 0.00000 -0.00038 -0.00038 2.04316 R15 2.04262 -0.00001 0.00000 -0.00024 -0.00024 2.04239 R16 2.03938 0.00004 0.00000 0.00002 0.00002 2.03940 R17 2.03910 0.00006 0.00000 0.00047 0.00047 2.03957 R18 2.79356 0.00230 0.00000 -0.01226 -0.01226 2.78130 R19 2.70653 0.00001 0.00000 -0.00612 -0.00612 2.70041 A1 2.09977 -0.00112 0.00000 -0.00603 -0.00644 2.09334 A2 2.09491 0.00053 0.00000 0.00520 0.00539 2.10031 A3 2.08000 0.00055 0.00000 0.00146 0.00169 2.08170 A4 2.11638 -0.00074 0.00000 -0.01001 -0.01107 2.10531 A5 2.08507 0.00028 0.00000 0.00617 0.00664 2.09172 A6 2.03075 0.00012 0.00000 0.00077 0.00134 2.03209 A7 1.99706 0.00054 0.00000 0.01335 0.01135 2.00841 A8 2.13233 0.00007 0.00000 -0.00914 -0.00814 2.12418 A9 2.15373 -0.00060 0.00000 -0.00418 -0.00317 2.15055 A10 2.00343 -0.00020 0.00000 0.00915 0.00707 2.01051 A11 2.16982 -0.00045 0.00000 -0.00636 -0.00532 2.16450 A12 2.10894 0.00063 0.00000 -0.00248 -0.00146 2.10748 A13 2.07176 -0.00153 0.00000 0.00656 0.00569 2.07745 A14 2.03944 0.00164 0.00000 0.00778 0.00846 2.04790 A15 1.64634 -0.00144 0.00000 -0.04456 -0.04456 1.60178 A16 2.13636 -0.00068 0.00000 -0.01616 -0.01598 2.12038 A17 1.68149 0.00506 0.00000 0.01904 0.01930 1.70079 A18 1.63265 -0.00175 0.00000 0.03001 0.03018 1.66283 A19 2.04537 0.00209 0.00000 0.01497 0.01453 2.05990 A20 2.10188 -0.00089 0.00000 -0.00494 -0.00485 2.09703 A21 2.12100 -0.00106 0.00000 -0.00577 -0.00571 2.11529 A22 2.15455 -0.00012 0.00000 0.00049 0.00048 2.15503 A23 2.15573 0.00002 0.00000 -0.00080 -0.00081 2.15492 A24 1.97288 0.00010 0.00000 0.00036 0.00035 1.97323 A25 2.15373 0.00015 0.00000 0.00070 0.00070 2.15442 A26 2.15819 -0.00024 0.00000 -0.00058 -0.00058 2.15760 A27 1.97125 0.00009 0.00000 -0.00016 -0.00016 1.97109 A28 2.22618 0.00024 0.00000 0.02101 0.02101 2.24719 A29 2.06447 0.01233 0.00000 0.02624 0.02624 2.09071 D1 0.42710 0.00133 0.00000 0.02485 0.02440 0.45150 D2 -3.06435 0.00022 0.00000 0.01490 0.01464 -3.04971 D3 -2.85531 0.00107 0.00000 0.03021 0.02996 -2.82535 D4 -0.06358 -0.00005 0.00000 0.02026 0.02020 -0.04338 D5 -0.02878 -0.00048 0.00000 0.01754 0.01745 -0.01133 D6 2.93076 0.00029 0.00000 0.04270 0.04288 2.97364 D7 -3.03075 -0.00021 0.00000 0.01191 0.01164 -3.01911 D8 -0.07121 0.00056 0.00000 0.03708 0.03707 -0.03414 D9 -0.23828 -0.00114 0.00000 -0.09919 -0.09913 -0.33741 D10 2.91564 -0.00142 0.00000 -0.10205 -0.10185 2.81379 D11 -3.04035 -0.00010 0.00000 -0.09065 -0.09081 -3.13116 D12 0.11357 -0.00037 0.00000 -0.09351 -0.09353 0.02004 D13 -0.29166 -0.00035 0.00000 0.12342 0.12375 -0.16791 D14 2.80238 -0.00092 0.00000 0.13088 0.13118 2.93357 D15 2.83743 -0.00007 0.00000 0.12628 0.12648 2.96391 D16 -0.35171 -0.00064 0.00000 0.13374 0.13391 -0.21780 D17 -0.03001 0.00015 0.00000 0.00837 0.00827 -0.02173 D18 3.11863 0.00027 0.00000 0.01500 0.01490 3.13353 D19 3.12503 -0.00016 0.00000 0.00513 0.00523 3.13026 D20 -0.00951 -0.00004 0.00000 0.01176 0.01186 0.00234 D21 0.69281 0.00050 0.00000 -0.09267 -0.09255 0.60026 D22 -2.72533 -0.00176 0.00000 -0.10224 -0.10211 -2.82744 D23 -1.04652 -0.00426 0.00000 -0.09041 -0.09030 -1.13683 D24 -2.40305 0.00108 0.00000 -0.09971 -0.09959 -2.50264 D25 0.46200 -0.00118 0.00000 -0.10928 -0.10915 0.35285 D26 2.14080 -0.00368 0.00000 -0.09745 -0.09734 2.04346 D27 -0.01192 0.00047 0.00000 0.00645 0.00653 -0.00539 D28 3.13888 0.00036 0.00000 0.00058 0.00065 3.13953 D29 3.07940 -0.00016 0.00000 0.01463 0.01456 3.09396 D30 -0.05299 -0.00027 0.00000 0.00875 0.00868 -0.04431 D31 -0.53271 -0.00068 0.00000 0.01342 0.01380 -0.51890 D32 2.79306 -0.00148 0.00000 -0.01217 -0.01203 2.78103 D33 2.90157 0.00134 0.00000 0.01930 0.01952 2.92109 D34 -0.05584 0.00054 0.00000 -0.00628 -0.00631 -0.06216 D35 1.18606 0.00025 0.00000 -0.02599 -0.02567 1.16039 D36 -1.77135 -0.00055 0.00000 -0.05157 -0.05151 -1.82286 D37 1.20029 -0.00118 0.00000 -0.00065 -0.00102 1.19927 D38 -0.88607 -0.00014 0.00000 -0.00257 -0.00176 -0.88783 D39 -3.03577 0.00011 0.00000 0.00587 0.00543 -3.03034 D40 1.82300 0.00056 0.00000 0.02521 0.02521 1.84821 Item Value Threshold Converged? Maximum Force 0.012334 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.324182 0.001800 NO RMS Displacement 0.096554 0.001200 NO Predicted change in Energy=-9.623424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512365 -0.440168 1.748036 2 6 0 0.164030 0.783687 1.194429 3 6 0 -1.043365 0.912613 0.352088 4 6 0 -1.560124 -0.365076 -0.209158 5 6 0 -0.667877 -1.543585 -0.028554 6 6 0 0.097773 -1.638556 1.126373 7 1 0 1.208758 -0.487492 2.587793 8 1 0 0.556168 1.706361 1.625884 9 1 0 -0.848009 -2.410790 -0.665880 10 1 0 0.493775 -2.591828 1.461525 11 6 0 -2.755767 -0.495326 -0.798360 12 6 0 -1.611679 2.103600 0.112251 13 1 0 -1.245986 3.031052 0.525508 14 1 0 -2.488540 2.234228 -0.503317 15 1 0 -3.455727 0.320579 -0.913846 16 1 0 -3.121569 -1.427601 -1.204743 17 16 0 1.434638 0.424041 -0.715684 18 8 0 0.693262 -0.763787 -1.169143 19 8 0 2.783128 0.513513 -0.251358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387674 0.000000 3 C 2.489775 1.477823 0.000000 4 C 2.851570 2.502482 1.488128 0.000000 5 C 2.401410 2.757526 2.513719 1.489162 0.000000 6 C 1.412262 2.424105 2.900030 2.480729 1.388920 7 H 1.091968 2.156112 3.468534 3.937591 3.388564 8 H 2.150448 1.091445 2.193421 3.483808 3.846765 9 H 3.400141 3.832709 3.481297 2.213741 1.091182 10 H 2.170732 3.402084 3.984314 3.459496 2.160692 11 C 4.143411 3.759294 2.497627 1.339286 2.459823 12 C 3.695688 2.463010 1.341251 2.490045 3.769953 13 H 4.078693 2.736101 2.135161 3.488853 4.644189 14 H 4.607214 3.467354 2.137035 2.775765 4.220436 15 H 4.838399 4.214491 2.787935 2.135420 3.468566 16 H 4.785332 4.630441 3.495606 2.135009 2.723504 17 S 2.769000 2.322138 2.742141 3.138132 2.960451 18 O 2.940643 2.874236 2.853126 2.481589 1.939517 19 O 3.172294 3.003825 3.894287 4.431425 4.023770 6 7 8 9 10 6 C 0.000000 7 H 2.166791 0.000000 8 H 3.412932 2.482767 0.000000 9 H 2.168645 4.302994 4.916791 0.000000 10 H 1.085298 2.491568 4.301783 2.521709 0.000000 11 C 3.626881 5.213784 4.657606 2.706676 4.479054 12 C 4.237264 4.560365 2.673657 4.644180 5.319824 13 H 4.896118 4.760140 2.492668 5.584929 5.959839 14 H 4.933900 5.534685 3.752651 4.928891 6.003802 15 H 4.541814 5.888283 4.946304 3.784450 5.451887 16 H 3.980298 5.832569 5.599993 2.534977 4.640596 17 S 3.071594 3.434367 2.810515 3.639948 3.836787 18 O 2.527691 3.802189 3.732639 2.311149 3.209664 19 O 3.706841 3.397267 3.147423 4.680655 4.221167 11 12 13 14 15 11 C 0.000000 12 C 2.982041 0.000000 13 H 4.058005 1.079203 0.000000 14 H 2.758428 1.079293 1.799264 0.000000 15 H 1.081195 2.762708 3.781713 2.183125 0.000000 16 H 1.080785 4.060003 5.137234 3.781762 1.803446 17 S 4.290870 3.575814 3.939900 4.325876 4.895471 18 O 3.479274 3.895719 4.586210 4.422135 4.295943 19 O 5.656529 4.687741 4.814071 5.551111 6.276896 16 17 18 19 16 H 0.000000 17 S 4.942346 0.000000 18 O 3.872319 1.471801 0.000000 19 O 6.288268 1.428996 2.615600 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 0.537037 -0.520005 1.706820 2 6 0 0.200904 0.728392 1.202677 3 6 0 -1.023584 0.909493 0.395341 4 6 0 -1.580205 -0.338139 -0.194670 5 6 0 -0.708523 -1.539602 -0.075250 6 6 0 0.082717 -1.688415 1.056515 7 1 0 1.252417 -0.609281 2.526976 8 1 0 0.622452 1.628107 1.654410 9 1 0 -0.922002 -2.381236 -0.736125 10 1 0 0.466827 -2.660077 1.350120 11 6 0 -2.792205 -0.424719 -0.757915 12 6 0 -1.572673 2.118941 0.209090 13 1 0 -1.177899 3.024567 0.643456 14 1 0 -2.461273 2.287561 -0.379834 15 1 0 -3.477655 0.408400 -0.829006 16 1 0 -3.187023 -1.335393 -1.185570 17 16 0 1.417167 0.407553 -0.749269 18 8 0 0.640518 -0.749409 -1.223035 19 8 0 2.778066 0.454512 -0.315938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5690892 0.9431401 0.8526889 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 347.6870157088 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.008966 0.005226 -0.002897 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.657599241089E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061226 0.001168825 -0.000279395 2 6 -0.000171725 -0.000407849 0.000089702 3 6 0.000645247 -0.000363470 0.000090997 4 6 0.000098463 -0.000065236 0.000286667 5 6 -0.000102462 0.000206377 0.000892568 6 6 -0.000223701 -0.000353728 -0.000816937 7 1 0.000046522 0.000014746 -0.000027851 8 1 0.000225443 -0.000039983 -0.000318159 9 1 0.000039178 0.000011364 0.000039110 10 1 -0.000075729 -0.000024337 0.000025719 11 6 0.000115258 -0.000000160 -0.000521701 12 6 -0.000339805 0.000135764 0.000359131 13 1 0.000000709 -0.000003924 -0.000014173 14 1 0.000001940 0.000037272 0.000029483 15 1 -0.000025302 -0.000015964 -0.000007341 16 1 -0.000013412 0.000003652 -0.000007195 17 16 -0.000688960 -0.000957049 0.000358497 18 8 0.000743554 0.000672594 -0.000257131 19 8 -0.000336444 -0.000018896 0.000078009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168825 RMS 0.000360948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002839983 RMS 0.000407163 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 --- -0.05067 0.00085 0.00813 0.01068 0.01264 Eigenvalues --- 0.01674 0.01796 0.01923 0.01946 0.02105 Eigenvalues --- 0.02456 0.02877 0.04134 0.04416 0.04563 Eigenvalues --- 0.05147 0.06912 0.07820 0.08528 0.08578 Eigenvalues --- 0.08821 0.10183 0.10502 0.10697 0.10805 Eigenvalues --- 0.10956 0.13829 0.14415 0.14848 0.15597 Eigenvalues --- 0.17928 0.19953 0.26004 0.26283 0.26853 Eigenvalues --- 0.26934 0.27213 0.27939 0.27949 0.28099 Eigenvalues --- 0.29171 0.36955 0.37957 0.39059 0.45808 Eigenvalues --- 0.49838 0.57217 0.59646 0.72363 0.75582 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 R18 1 0.78588 -0.19344 0.19143 0.17868 -0.17623 D21 D3 D10 D32 R2 1 -0.16447 -0.16007 0.15729 0.14209 0.13677 RFO step: Lambda0=2.057331471D-08 Lambda=-5.97629938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12925252 RMS(Int)= 0.00585394 Iteration 2 RMS(Cart)= 0.01041374 RMS(Int)= 0.00089318 Iteration 3 RMS(Cart)= 0.00006752 RMS(Int)= 0.00089243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62232 -0.00073 0.00000 0.00083 0.00117 2.62350 R2 2.66879 0.00055 0.00000 0.00077 0.00163 2.67042 R3 2.06352 0.00001 0.00000 0.00037 0.00037 2.06389 R4 2.79268 -0.00045 0.00000 -0.00124 -0.00170 2.79098 R5 2.06253 -0.00008 0.00000 0.00127 0.00127 2.06380 R6 2.81215 0.00002 0.00000 -0.00074 -0.00160 2.81056 R7 2.53460 0.00023 0.00000 0.00114 0.00114 2.53574 R8 2.81411 -0.00021 0.00000 -0.00351 -0.00378 2.81033 R9 2.53088 0.00017 0.00000 0.00245 0.00245 2.53334 R10 2.62468 -0.00068 0.00000 -0.00356 -0.00307 2.62161 R11 2.06203 -0.00004 0.00000 0.00151 0.00151 2.06354 R12 3.66516 -0.00043 0.00000 0.02708 0.02708 3.69224 R13 2.05092 0.00000 0.00000 0.00042 0.00042 2.05134 R14 2.04316 0.00001 0.00000 -0.00005 -0.00005 2.04311 R15 2.04239 0.00000 0.00000 0.00027 0.00027 2.04266 R16 2.03940 -0.00001 0.00000 0.00035 0.00035 2.03975 R17 2.03957 -0.00001 0.00000 -0.00018 -0.00018 2.03939 R18 2.78130 -0.00117 0.00000 -0.00313 -0.00313 2.77817 R19 2.70041 -0.00029 0.00000 0.00387 0.00387 2.70428 A1 2.09334 0.00009 0.00000 -0.00419 -0.00513 2.08821 A2 2.10031 -0.00006 0.00000 0.00199 0.00242 2.10273 A3 2.08170 -0.00004 0.00000 0.00166 0.00219 2.08389 A4 2.10531 -0.00002 0.00000 -0.01310 -0.01564 2.08966 A5 2.09172 0.00001 0.00000 0.00058 0.00146 2.09317 A6 2.03209 0.00005 0.00000 0.00228 0.00341 2.03550 A7 2.00841 0.00011 0.00000 0.00652 0.00224 2.01065 A8 2.12418 -0.00016 0.00000 -0.00978 -0.00785 2.11633 A9 2.15055 0.00005 0.00000 0.00352 0.00545 2.15600 A10 2.01051 -0.00012 0.00000 0.00434 0.00018 2.01069 A11 2.16450 0.00021 0.00000 0.00209 0.00383 2.16833 A12 2.10748 -0.00009 0.00000 -0.00505 -0.00331 2.10417 A13 2.07745 0.00019 0.00000 0.02131 0.01954 2.09699 A14 2.04790 -0.00007 0.00000 -0.00449 -0.00385 2.04405 A15 1.60178 0.00004 0.00000 -0.02179 -0.02175 1.58003 A16 2.12038 -0.00004 0.00000 -0.00796 -0.00738 2.11300 A17 1.70079 -0.00078 0.00000 -0.00397 -0.00367 1.69713 A18 1.66283 0.00046 0.00000 -0.00479 -0.00496 1.65787 A19 2.05990 -0.00019 0.00000 -0.00111 -0.00184 2.05807 A20 2.09703 0.00010 0.00000 0.00125 0.00166 2.09869 A21 2.11529 0.00006 0.00000 -0.00042 -0.00006 2.11524 A22 2.15503 0.00003 0.00000 0.00179 0.00179 2.15682 A23 2.15492 0.00000 0.00000 -0.00072 -0.00072 2.15420 A24 1.97323 -0.00003 0.00000 -0.00107 -0.00107 1.97216 A25 2.15442 -0.00002 0.00000 -0.00133 -0.00133 2.15309 A26 2.15760 0.00005 0.00000 0.00256 0.00256 2.16017 A27 1.97109 -0.00003 0.00000 -0.00121 -0.00121 1.96988 A28 2.24719 0.00008 0.00000 -0.00877 -0.00877 2.23842 A29 2.09071 -0.00284 0.00000 -0.03730 -0.03730 2.05341 D1 0.45150 -0.00005 0.00000 0.03949 0.03860 0.49010 D2 -3.04971 0.00008 0.00000 0.00713 0.00655 -3.04316 D3 -2.82535 -0.00006 0.00000 0.03496 0.03447 -2.79088 D4 -0.04338 0.00006 0.00000 0.00259 0.00242 -0.04095 D5 -0.01133 0.00011 0.00000 0.02996 0.02986 0.01853 D6 2.97364 -0.00004 0.00000 0.02793 0.02823 3.00187 D7 -3.01911 0.00013 0.00000 0.03441 0.03392 -2.98519 D8 -0.03414 -0.00003 0.00000 0.03239 0.03228 -0.00185 D9 -0.33741 -0.00021 0.00000 -0.14946 -0.14949 -0.48690 D10 2.81379 -0.00013 0.00000 -0.18020 -0.18007 2.63373 D11 -3.13116 -0.00032 0.00000 -0.11796 -0.11825 3.03377 D12 0.02004 -0.00024 0.00000 -0.14870 -0.14883 -0.12879 D13 -0.16791 0.00039 0.00000 0.18193 0.18183 0.01392 D14 2.93357 0.00050 0.00000 0.22116 0.22123 -3.12839 D15 2.96391 0.00031 0.00000 0.21311 0.21310 -3.10617 D16 -0.21780 0.00043 0.00000 0.25233 0.25251 0.03471 D17 -0.02173 -0.00003 0.00000 0.02835 0.02829 0.00655 D18 3.13353 -0.00003 0.00000 0.02668 0.02662 -3.12304 D19 3.13026 0.00005 0.00000 -0.00494 -0.00488 3.12538 D20 0.00234 0.00006 0.00000 -0.00661 -0.00655 -0.00421 D21 0.60026 -0.00026 0.00000 -0.11934 -0.11948 0.48079 D22 -2.82744 0.00004 0.00000 -0.08779 -0.08764 -2.91508 D23 -1.13683 0.00058 0.00000 -0.10505 -0.10484 -1.24167 D24 -2.50264 -0.00038 0.00000 -0.15734 -0.15748 -2.66012 D25 0.35285 -0.00008 0.00000 -0.12579 -0.12564 0.22721 D26 2.04346 0.00046 0.00000 -0.14305 -0.14285 1.90062 D27 -0.00539 -0.00007 0.00000 -0.01201 -0.01199 -0.01738 D28 3.13953 -0.00006 0.00000 -0.01223 -0.01221 3.12732 D29 3.09396 0.00005 0.00000 0.02951 0.02950 3.12346 D30 -0.04431 0.00006 0.00000 0.02929 0.02928 -0.01503 D31 -0.51890 0.00001 0.00000 0.00675 0.00742 -0.51148 D32 2.78103 0.00016 0.00000 0.00864 0.00892 2.78995 D33 2.92109 -0.00031 0.00000 -0.02702 -0.02653 2.89456 D34 -0.06216 -0.00015 0.00000 -0.02513 -0.02503 -0.08719 D35 1.16039 -0.00035 0.00000 -0.01670 -0.01644 1.14395 D36 -1.82286 -0.00020 0.00000 -0.01481 -0.01494 -1.83781 D37 1.19927 0.00003 0.00000 0.00486 0.00404 1.20331 D38 -0.88783 -0.00009 0.00000 -0.01266 -0.01191 -0.89974 D39 -3.03034 0.00000 0.00000 -0.00269 -0.00261 -3.03295 D40 1.84821 -0.00038 0.00000 -0.01352 -0.01352 1.83469 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.473693 0.001800 NO RMS Displacement 0.136433 0.001200 NO Predicted change in Energy=-4.148963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561344 -0.388143 1.718487 2 6 0 0.217060 0.811815 1.111088 3 6 0 -1.054346 0.917765 0.367047 4 6 0 -1.551573 -0.354379 -0.221533 5 6 0 -0.704410 -1.547881 0.042125 6 6 0 0.082944 -1.605193 1.182904 7 1 0 1.299357 -0.409915 2.523273 8 1 0 0.657144 1.747039 1.463789 9 1 0 -0.911575 -2.444846 -0.545204 10 1 0 0.447573 -2.552603 1.567374 11 6 0 -2.676293 -0.462771 -0.942935 12 6 0 -1.706784 2.085980 0.266204 13 1 0 -1.350649 3.004739 0.706800 14 1 0 -2.645433 2.205983 -0.252650 15 1 0 -3.336068 0.368260 -1.150320 16 1 0 -3.018955 -1.392182 -1.375581 17 16 0 1.412477 0.331993 -0.751513 18 8 0 0.667378 -0.864363 -1.169700 19 8 0 2.756064 0.414168 -0.265810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388295 0.000000 3 C 2.478355 1.476922 0.000000 4 C 2.868664 2.502788 1.487283 0.000000 5 C 2.399441 2.749537 2.511462 1.487161 0.000000 6 C 1.413126 2.421791 2.885198 2.491711 1.387295 7 H 1.092162 2.158299 3.457161 3.957884 3.386169 8 H 2.152452 1.092116 2.195390 3.483489 3.838158 9 H 3.394675 3.823998 3.487082 2.210071 1.091979 10 H 2.172710 3.403034 3.967367 3.468279 2.159378 11 C 4.191782 3.770289 2.500529 1.340585 2.456854 12 C 3.657160 2.457337 1.341854 2.493457 3.776230 13 H 4.023789 2.725817 2.135109 3.490823 4.646049 14 H 4.571465 3.463720 2.138945 2.784412 4.236267 15 H 4.898165 4.235024 2.794747 2.137587 3.466864 16 H 4.837344 4.638203 3.497470 2.135902 2.718686 17 S 2.709968 2.264626 2.771195 3.088296 2.940238 18 O 2.929105 2.866069 2.915803 2.466343 1.953847 19 O 3.065605 2.915563 3.895298 4.375883 3.989905 6 7 8 9 10 6 C 0.000000 7 H 2.169087 0.000000 8 H 3.412632 2.487447 0.000000 9 H 2.163433 4.294731 4.906000 0.000000 10 H 1.085522 2.496075 4.305993 2.514335 0.000000 11 C 3.665748 5.274769 4.667696 2.683475 4.519689 12 C 4.203359 4.512287 2.671563 4.671095 5.277381 13 H 4.851117 4.688493 2.487182 5.608768 5.904087 14 H 4.902032 5.487262 3.750175 4.972128 5.960144 15 H 4.585640 5.965568 4.967932 3.762698 5.498477 16 H 4.026537 5.900316 5.606286 2.497735 4.693014 17 S 3.043405 3.359679 2.735041 3.626929 3.824809 18 O 2.534785 3.774118 3.708745 2.319701 3.223358 19 O 3.649953 3.252705 3.028783 4.658712 4.182275 11 12 13 14 15 11 C 0.000000 12 C 2.982968 0.000000 13 H 4.062338 1.079387 0.000000 14 H 2.756754 1.079200 1.798617 0.000000 15 H 1.081168 2.758925 3.787058 2.158706 0.000000 16 H 1.080928 4.063848 5.143197 3.787781 1.802904 17 S 4.169693 3.720485 4.111583 4.497482 4.765401 18 O 3.375328 4.050061 4.750120 4.608983 4.188952 19 O 5.544189 4.795311 4.951982 5.690953 6.156179 16 17 18 19 16 H 0.000000 17 S 4.795814 0.000000 18 O 3.729616 1.470143 0.000000 19 O 6.151856 1.431044 2.610415 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 0.619227 -0.181880 1.723264 2 6 0 0.213572 0.937795 1.009727 3 6 0 -1.080368 0.923438 0.297820 4 6 0 -1.544540 -0.418283 -0.145281 5 6 0 -0.645978 -1.548629 0.210462 6 6 0 0.173189 -1.462811 1.326790 7 1 0 1.378779 -0.096387 2.503385 8 1 0 0.627137 1.918703 1.253650 9 1 0 -0.834597 -2.507029 -0.277710 10 1 0 0.583632 -2.353186 1.792758 11 6 0 -2.683218 -0.638328 -0.817709 12 6 0 -1.779106 2.051908 0.100609 13 1 0 -1.446425 3.022380 0.436144 14 1 0 -2.735161 2.085927 -0.398862 15 1 0 -3.379343 0.143874 -1.086957 16 1 0 -3.001824 -1.618115 -1.144683 17 16 0 1.376122 0.314518 -0.831071 18 8 0 0.666024 -0.943329 -1.104750 19 8 0 2.728125 0.492364 -0.397086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5658468 0.9453978 0.8649202 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 348.2028673747 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997070 0.072647 -0.004419 -0.023529 Ang= 8.77 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) = 0.676108717516E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604348 -0.004026666 0.001755670 2 6 0.000381647 0.001312204 -0.000001100 3 6 -0.002291336 0.001434692 -0.000357823 4 6 -0.000380262 0.000065116 -0.000745388 5 6 0.000265622 -0.001170344 -0.002807825 6 6 0.001160925 0.001634389 0.002199292 7 1 -0.000116627 -0.000059074 0.000067432 8 1 -0.000373300 0.000371557 0.000668404 9 1 -0.000468622 -0.000252216 0.000358311 10 1 0.000136422 0.000092471 -0.000001550 11 6 0.000161454 0.000438158 0.000698912 12 6 0.000474587 -0.000719856 -0.000474615 13 1 0.000024895 0.000014315 0.000017555 14 1 -0.000016262 -0.000156566 -0.000045043 15 1 0.000134170 0.000046960 0.000014779 16 1 0.000032874 -0.000025618 0.000055650 17 16 0.002437063 0.002879787 -0.001893200 18 8 -0.002542074 -0.001936843 0.001060634 19 8 0.001583171 0.000057534 -0.000570095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026666 RMS 0.001204910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013266306 RMS 0.001790343 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 --- -0.04904 0.00154 0.00818 0.01069 0.01267 Eigenvalues --- 0.01673 0.01797 0.01926 0.01946 0.02103 Eigenvalues --- 0.02453 0.02872 0.04143 0.04416 0.04570 Eigenvalues --- 0.05162 0.06978 0.07861 0.08528 0.08578 Eigenvalues --- 0.08828 0.10181 0.10486 0.10696 0.10805 Eigenvalues --- 0.10936 0.13842 0.14411 0.14843 0.15571 Eigenvalues --- 0.17919 0.19974 0.26003 0.26291 0.26853 Eigenvalues --- 0.26934 0.27216 0.27942 0.27948 0.28099 Eigenvalues --- 0.29320 0.36948 0.37942 0.39061 0.45809 Eigenvalues --- 0.49879 0.57251 0.59785 0.72676 0.75585 Eigenvalues --- 0.77079 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 R18 1 0.78933 -0.18912 0.18643 0.17961 -0.17569 D21 D3 D10 D32 D24 1 -0.16718 -0.15562 0.15261 0.14246 -0.13788 RFO step: Lambda0=8.301507590D-06 Lambda=-7.10930987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03722370 RMS(Int)= 0.00043104 Iteration 2 RMS(Cart)= 0.00064878 RMS(Int)= 0.00005033 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 0.00265 0.00000 -0.00016 -0.00014 2.62335 R2 2.67042 -0.00179 0.00000 -0.00267 -0.00262 2.66780 R3 2.06389 -0.00003 0.00000 -0.00063 -0.00063 2.06325 R4 2.79098 0.00164 0.00000 0.00219 0.00215 2.79313 R5 2.06380 0.00038 0.00000 -0.00067 -0.00067 2.06313 R6 2.81056 0.00000 0.00000 0.00178 0.00173 2.81229 R7 2.53574 -0.00095 0.00000 -0.00104 -0.00104 2.53469 R8 2.81033 0.00082 0.00000 0.00254 0.00253 2.81286 R9 2.53334 -0.00073 0.00000 -0.00120 -0.00120 2.53214 R10 2.62161 0.00229 0.00000 0.00266 0.00270 2.62430 R11 2.06354 0.00010 0.00000 -0.00071 -0.00071 2.06283 R12 3.69224 0.00226 0.00000 -0.02290 -0.02290 3.66934 R13 2.05134 -0.00004 0.00000 -0.00004 -0.00004 2.05130 R14 2.04311 -0.00005 0.00000 -0.00009 -0.00009 2.04302 R15 2.04266 -0.00001 0.00000 -0.00017 -0.00017 2.04249 R16 2.03975 0.00003 0.00000 -0.00015 -0.00015 2.03960 R17 2.03939 0.00002 0.00000 0.00018 0.00018 2.03957 R18 2.77817 0.00373 0.00000 0.00198 0.00198 2.78015 R19 2.70428 0.00130 0.00000 -0.00256 -0.00256 2.70172 A1 2.08821 -0.00036 0.00000 0.00134 0.00128 2.08948 A2 2.10273 0.00026 0.00000 -0.00057 -0.00054 2.10218 A3 2.08389 0.00011 0.00000 -0.00029 -0.00026 2.08363 A4 2.08966 -0.00019 0.00000 0.00348 0.00332 2.09299 A5 2.09317 0.00018 0.00000 0.00090 0.00096 2.09414 A6 2.03550 -0.00011 0.00000 -0.00228 -0.00221 2.03329 A7 2.01065 -0.00013 0.00000 0.00178 0.00154 2.01218 A8 2.11633 0.00059 0.00000 0.00207 0.00218 2.11852 A9 2.15600 -0.00047 0.00000 -0.00375 -0.00363 2.15237 A10 2.01069 0.00053 0.00000 0.00147 0.00126 2.01195 A11 2.16833 -0.00094 0.00000 -0.00356 -0.00347 2.16486 A12 2.10417 0.00041 0.00000 0.00209 0.00218 2.10635 A13 2.09699 -0.00092 0.00000 -0.00623 -0.00633 2.09066 A14 2.04405 0.00036 0.00000 0.00222 0.00222 2.04627 A15 1.58003 0.00002 0.00000 -0.00278 -0.00275 1.57728 A16 2.11300 0.00023 0.00000 0.00012 0.00009 2.11308 A17 1.69713 0.00347 0.00000 0.00682 0.00681 1.70393 A18 1.65787 -0.00232 0.00000 0.01083 0.01081 1.66868 A19 2.05807 0.00098 0.00000 0.00429 0.00426 2.06232 A20 2.09869 -0.00046 0.00000 -0.00169 -0.00168 2.09702 A21 2.11524 -0.00040 0.00000 -0.00208 -0.00207 2.11317 A22 2.15682 -0.00012 0.00000 -0.00082 -0.00082 2.15600 A23 2.15420 0.00000 0.00000 0.00007 0.00007 2.15427 A24 1.97216 0.00012 0.00000 0.00075 0.00075 1.97291 A25 2.15309 0.00008 0.00000 0.00070 0.00070 2.15379 A26 2.16017 -0.00021 0.00000 -0.00146 -0.00146 2.15871 A27 1.96988 0.00012 0.00000 0.00075 0.00075 1.97063 A28 2.23842 -0.00040 0.00000 0.00679 0.00679 2.24521 A29 2.05341 0.01327 0.00000 0.03369 0.03369 2.08710 D1 0.49010 0.00010 0.00000 -0.00996 -0.01000 0.48010 D2 -3.04316 -0.00025 0.00000 -0.00440 -0.00442 -3.04758 D3 -2.79088 0.00024 0.00000 -0.00604 -0.00607 -2.79695 D4 -0.04095 -0.00010 0.00000 -0.00048 -0.00049 -0.04145 D5 0.01853 -0.00027 0.00000 -0.00908 -0.00909 0.00944 D6 3.00187 0.00051 0.00000 -0.00563 -0.00563 2.99624 D7 -2.98519 -0.00043 0.00000 -0.01293 -0.01295 -2.99814 D8 -0.00185 0.00036 0.00000 -0.00948 -0.00949 -0.01134 D9 -0.48690 0.00053 0.00000 0.03673 0.03672 -0.45018 D10 2.63373 -0.00001 0.00000 0.04165 0.04165 2.67538 D11 3.03377 0.00081 0.00000 0.03070 0.03069 3.06446 D12 -0.12879 0.00027 0.00000 0.03563 0.03562 -0.09317 D13 0.01392 -0.00098 0.00000 -0.04205 -0.04207 -0.02815 D14 -3.12839 -0.00148 0.00000 -0.04848 -0.04848 3.10631 D15 -3.10617 -0.00044 0.00000 -0.04718 -0.04719 3.12983 D16 0.03471 -0.00094 0.00000 -0.05361 -0.05361 -0.01890 D17 0.00655 0.00029 0.00000 -0.00442 -0.00441 0.00214 D18 -3.12304 0.00029 0.00000 -0.00392 -0.00391 -3.12695 D19 3.12538 -0.00029 0.00000 0.00101 0.00100 3.12638 D20 -0.00421 -0.00029 0.00000 0.00150 0.00150 -0.00271 D21 0.48079 0.00052 0.00000 0.02318 0.02316 0.50395 D22 -2.91508 -0.00085 0.00000 0.00663 0.00662 -2.90846 D23 -1.24167 -0.00343 0.00000 0.01752 0.01751 -1.22416 D24 -2.66012 0.00100 0.00000 0.02935 0.02935 -2.63077 D25 0.22721 -0.00036 0.00000 0.01280 0.01280 0.24001 D26 1.90062 -0.00294 0.00000 0.02369 0.02369 1.92431 D27 -0.01738 0.00032 0.00000 0.00352 0.00352 -0.01387 D28 3.12732 0.00030 0.00000 0.00352 0.00352 3.13084 D29 3.12346 -0.00021 0.00000 -0.00323 -0.00323 3.12023 D30 -0.01503 -0.00024 0.00000 -0.00323 -0.00323 -0.01826 D31 -0.51148 0.00001 0.00000 0.00313 0.00317 -0.50831 D32 2.78995 -0.00078 0.00000 -0.00040 -0.00037 2.78957 D33 2.89456 0.00142 0.00000 0.02009 0.02010 2.91466 D34 -0.08719 0.00063 0.00000 0.01656 0.01655 -0.07064 D35 1.14395 0.00193 0.00000 0.00283 0.00282 1.14678 D36 -1.83781 0.00114 0.00000 -0.00070 -0.00072 -1.83852 D37 1.20331 -0.00001 0.00000 -0.00660 -0.00663 1.19667 D38 -0.89974 0.00062 0.00000 -0.00045 -0.00038 -0.90012 D39 -3.03295 0.00023 0.00000 -0.00405 -0.00408 -3.03703 D40 1.83469 0.00226 0.00000 0.03846 0.03846 1.87315 Item Value Threshold Converged? Maximum Force 0.013266 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.151948 0.001800 NO RMS Displacement 0.037164 0.001200 NO Predicted change in Energy=-3.590264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542856 -0.404299 1.742023 2 6 0 0.202063 0.803049 1.147614 3 6 0 -1.050243 0.914629 0.370474 4 6 0 -1.549383 -0.358299 -0.217107 5 6 0 -0.694883 -1.551381 0.031941 6 6 0 0.082909 -1.615213 1.180641 7 1 0 1.263620 -0.433491 2.561617 8 1 0 0.626114 1.735760 1.524676 9 1 0 -0.900271 -2.445419 -0.559760 10 1 0 0.452164 -2.564764 1.555230 11 6 0 -2.685721 -0.465563 -0.919035 12 6 0 -1.685384 2.088111 0.234005 13 1 0 -1.331761 3.009485 0.670958 14 1 0 -2.607635 2.209505 -0.313350 15 1 0 -3.349889 0.365651 -1.110830 16 1 0 -3.034227 -1.393594 -1.349745 17 16 0 1.419385 0.357468 -0.768906 18 8 0 0.663978 -0.842742 -1.160384 19 8 0 2.781563 0.456572 -0.346218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388219 0.000000 3 C 2.481669 1.478062 0.000000 4 C 2.866666 2.505745 1.488200 0.000000 5 C 2.402536 2.755464 2.514377 1.488502 0.000000 6 C 1.411741 2.421421 2.887993 2.489561 1.388722 7 H 1.091827 2.157624 3.460129 3.954737 3.388905 8 H 2.152678 1.091762 2.194677 3.485926 3.844293 9 H 3.398086 3.831816 3.489663 2.212426 1.091604 10 H 2.170421 3.401598 3.970775 3.466390 2.159415 11 C 4.184339 3.770903 2.498510 1.339952 2.459022 12 C 3.667599 2.459374 1.341301 2.491370 3.777278 13 H 4.039220 2.729135 2.134939 3.489698 4.649243 14 H 4.580625 3.465102 2.137707 2.778989 4.233451 15 H 4.887235 4.231814 2.789984 2.136508 3.468428 16 H 4.830452 4.640648 3.496175 2.135291 2.721486 17 S 2.766470 2.313755 2.776270 3.103287 2.958917 18 O 2.937833 2.872080 2.893169 2.454266 1.941729 19 O 3.180197 3.000900 3.925073 4.408830 4.032438 6 7 8 9 10 6 C 0.000000 7 H 2.167404 0.000000 8 H 3.412104 2.487430 0.000000 9 H 2.164459 4.298055 4.914975 0.000000 10 H 1.085501 2.492710 4.304149 2.513266 0.000000 11 C 3.660006 5.264339 4.667526 2.690119 4.513863 12 C 4.211602 4.524697 2.670769 4.668979 5.288100 13 H 4.863014 4.707938 2.486862 5.608639 5.919171 14 H 4.909125 5.498861 3.749654 4.964286 5.970562 15 H 4.578075 5.950627 4.963032 3.769141 5.490976 16 H 4.021009 5.889995 5.608320 2.506828 4.686731 17 S 3.078697 3.426698 2.790965 3.644273 3.857015 18 O 2.532736 3.792143 3.722855 2.318663 3.222543 19 O 3.729119 3.398803 3.127703 4.692873 4.262637 11 12 13 14 15 11 C 0.000000 12 C 2.975135 0.000000 13 H 4.054288 1.079309 0.000000 14 H 2.743892 1.079296 1.799078 0.000000 15 H 1.081121 2.747003 3.773257 2.141662 0.000000 16 H 1.080837 4.055849 5.135050 3.773383 1.803238 17 S 4.189488 3.693311 4.083529 4.455834 4.781522 18 O 3.379496 4.006709 4.709187 4.553803 4.192111 19 O 5.574015 4.790845 4.946862 5.667213 6.179612 16 17 18 19 16 H 0.000000 17 S 4.820607 0.000000 18 O 3.743797 1.471190 0.000000 19 O 6.184949 1.429691 2.614431 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 0.564323 -0.308805 1.751794 2 6 0 0.193824 0.863257 1.106693 3 6 0 -1.068360 0.915095 0.339315 4 6 0 -1.548469 -0.392766 -0.183880 5 6 0 -0.668224 -1.556610 0.109847 6 6 0 0.122451 -1.552777 1.251498 7 1 0 1.293917 -0.286569 2.563757 8 1 0 0.603365 1.820224 1.435985 9 1 0 -0.862122 -2.480624 -0.438057 10 1 0 0.514088 -2.476905 1.664926 11 6 0 -2.689649 -0.553832 -0.867428 12 6 0 -1.727758 2.068723 0.156485 13 1 0 -1.387789 3.015771 0.546906 14 1 0 -2.657795 2.147219 -0.385501 15 1 0 -3.371925 0.254857 -1.089561 16 1 0 -3.024308 -1.507143 -1.251367 17 16 0 1.399859 0.353537 -0.800957 18 8 0 0.664139 -0.877595 -1.128723 19 8 0 2.764110 0.497954 -0.398492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5482720 0.9374189 0.8607778 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 347.5627653026 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.027981 0.006030 0.006906 Ang= -3.37 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) = 0.650107909729E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337361 0.000905622 -0.000685621 2 6 0.000019900 -0.000341717 0.000356945 3 6 0.000088925 -0.000110744 0.000016339 4 6 0.000265562 0.000095843 -0.000037309 5 6 -0.000087893 0.000055620 0.000507602 6 6 -0.000237270 -0.000479917 -0.000318842 7 1 0.000041508 -0.000015491 -0.000060777 8 1 0.000046442 -0.000182024 -0.000163523 9 1 -0.000075505 0.000060391 -0.000062050 10 1 0.000075889 0.000006259 -0.000032831 11 6 -0.000162970 -0.000058400 0.000190399 12 6 0.000164568 0.000145077 -0.000271597 13 1 -0.000000326 -0.000002849 -0.000004942 14 1 -0.000012081 -0.000002832 0.000009498 15 1 -0.000000576 0.000004269 -0.000003978 16 1 0.000002777 0.000005068 0.000001747 17 16 -0.000390206 -0.000238583 0.000623887 18 8 0.000619452 0.000125097 -0.000371526 19 8 -0.000695558 0.000029311 0.000306579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905622 RMS 0.000277761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004630872 RMS 0.000616408 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 --- -0.05344 -0.00780 0.00793 0.01066 0.01208 Eigenvalues --- 0.01671 0.01797 0.01923 0.01948 0.02093 Eigenvalues --- 0.02434 0.02870 0.04160 0.04417 0.04577 Eigenvalues --- 0.05355 0.07034 0.07914 0.08528 0.08579 Eigenvalues --- 0.08849 0.10192 0.10492 0.10697 0.10805 Eigenvalues --- 0.10940 0.13846 0.14414 0.14852 0.15584 Eigenvalues --- 0.17923 0.20037 0.26005 0.26322 0.26853 Eigenvalues --- 0.26935 0.27241 0.27946 0.27960 0.28100 Eigenvalues --- 0.30134 0.36963 0.37954 0.39103 0.45855 Eigenvalues --- 0.50036 0.57412 0.60414 0.74142 0.75631 Eigenvalues --- 0.77181 Eigenvectors required to have negative eigenvalues: R12 D21 D1 D31 R18 1 0.78704 -0.18478 -0.18109 0.17950 -0.17568 D9 D24 D3 D32 R2 1 0.16067 -0.16041 -0.15022 0.14164 0.13568 RFO step: Lambda0=4.259610245D-06 Lambda=-7.87245751D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15731310 RMS(Int)= 0.01257825 Iteration 2 RMS(Cart)= 0.02372632 RMS(Int)= 0.00119499 Iteration 3 RMS(Cart)= 0.00033542 RMS(Int)= 0.00118176 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00118176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62335 -0.00064 0.00000 -0.00992 -0.00968 2.61368 R2 2.66780 0.00032 0.00000 0.01093 0.01194 2.67975 R3 2.06325 -0.00002 0.00000 0.00081 0.00081 2.06406 R4 2.79313 -0.00012 0.00000 -0.00102 -0.00175 2.79138 R5 2.06313 -0.00019 0.00000 -0.00154 -0.00154 2.06159 R6 2.81229 -0.00007 0.00000 -0.00100 -0.00202 2.81027 R7 2.53469 0.00008 0.00000 0.00056 0.00056 2.53525 R8 2.81286 -0.00007 0.00000 0.00014 -0.00002 2.81285 R9 2.53214 0.00004 0.00000 -0.00063 -0.00063 2.53151 R10 2.62430 -0.00042 0.00000 -0.00905 -0.00830 2.61601 R11 2.06283 0.00000 0.00000 -0.00144 -0.00144 2.06139 R12 3.66934 -0.00070 0.00000 0.05764 0.05764 3.72697 R13 2.05130 0.00001 0.00000 -0.00049 -0.00049 2.05081 R14 2.04302 0.00000 0.00000 0.00039 0.00039 2.04341 R15 2.04249 -0.00001 0.00000 -0.00010 -0.00010 2.04239 R16 2.03960 0.00000 0.00000 -0.00023 -0.00023 2.03937 R17 2.03957 0.00001 0.00000 0.00021 0.00021 2.03979 R18 2.78015 -0.00048 0.00000 -0.00870 -0.00870 2.77144 R19 2.70172 -0.00057 0.00000 -0.00526 -0.00526 2.69647 A1 2.08948 0.00011 0.00000 0.00983 0.00847 2.09796 A2 2.10218 -0.00005 0.00000 -0.00200 -0.00140 2.10079 A3 2.08363 -0.00006 0.00000 -0.00665 -0.00587 2.07776 A4 2.09299 0.00021 0.00000 0.02839 0.02454 2.11753 A5 2.09414 -0.00009 0.00000 -0.00547 -0.00462 2.08951 A6 2.03329 -0.00003 0.00000 -0.00327 -0.00192 2.03137 A7 2.01218 -0.00010 0.00000 -0.00548 -0.01111 2.00107 A8 2.11852 0.00002 0.00000 0.00744 0.00968 2.12819 A9 2.15237 0.00008 0.00000 -0.00123 0.00101 2.15338 A10 2.01195 -0.00011 0.00000 0.00711 0.00189 2.01384 A11 2.16486 0.00006 0.00000 -0.00516 -0.00298 2.16188 A12 2.10635 0.00006 0.00000 -0.00223 -0.00011 2.10624 A13 2.09066 0.00035 0.00000 -0.01078 -0.01269 2.07797 A14 2.04627 -0.00010 0.00000 -0.00701 -0.00652 2.03975 A15 1.57728 -0.00035 0.00000 0.04473 0.04450 1.62177 A16 2.11308 -0.00013 0.00000 0.00891 0.00969 2.12278 A17 1.70393 -0.00115 0.00000 -0.03571 -0.03524 1.66869 A18 1.66868 0.00107 0.00000 0.02454 0.02456 1.69324 A19 2.06232 -0.00033 0.00000 -0.00610 -0.00692 2.05540 A20 2.09702 0.00009 0.00000 -0.00131 -0.00083 2.09618 A21 2.11317 0.00019 0.00000 0.00696 0.00740 2.12057 A22 2.15600 0.00000 0.00000 -0.00157 -0.00157 2.15443 A23 2.15427 0.00000 0.00000 0.00111 0.00111 2.15538 A24 1.97291 0.00000 0.00000 0.00046 0.00046 1.97337 A25 2.15379 0.00000 0.00000 0.00099 0.00098 2.15477 A26 2.15871 0.00000 0.00000 -0.00199 -0.00199 2.15672 A27 1.97063 0.00000 0.00000 0.00096 0.00096 1.97158 A28 2.24521 0.00036 0.00000 0.01574 0.01574 2.26095 A29 2.08710 -0.00463 0.00000 -0.04121 -0.04121 2.04589 D1 0.48010 -0.00011 0.00000 -0.06367 -0.06523 0.41487 D2 -3.04758 0.00014 0.00000 -0.00645 -0.00757 -3.05515 D3 -2.79695 -0.00021 0.00000 -0.05410 -0.05495 -2.85190 D4 -0.04145 0.00004 0.00000 0.00313 0.00272 -0.03873 D5 0.00944 0.00002 0.00000 -0.02586 -0.02616 -0.01672 D6 2.99624 -0.00027 0.00000 -0.02845 -0.02803 2.96821 D7 -2.99814 0.00012 0.00000 -0.03568 -0.03664 -3.03478 D8 -0.01134 -0.00018 0.00000 -0.03826 -0.03851 -0.04985 D9 -0.45018 0.00004 0.00000 0.18524 0.18485 -0.26532 D10 2.67538 0.00028 0.00000 0.23491 0.23504 2.91042 D11 3.06446 -0.00019 0.00000 0.13074 0.12985 -3.08888 D12 -0.09317 0.00006 0.00000 0.18041 0.18004 0.08687 D13 -0.02815 0.00014 0.00000 -0.20458 -0.20403 -0.23218 D14 3.10631 0.00029 0.00000 -0.25044 -0.24991 2.85640 D15 3.12983 -0.00011 0.00000 -0.25541 -0.25513 2.87470 D16 -0.01890 0.00004 0.00000 -0.30127 -0.30100 -0.31990 D17 0.00214 -0.00013 0.00000 -0.03912 -0.03952 -0.03738 D18 -3.12695 -0.00012 0.00000 -0.03467 -0.03507 3.12117 D19 3.12638 0.00013 0.00000 0.01460 0.01500 3.14138 D20 -0.00271 0.00014 0.00000 0.01905 0.01945 0.01675 D21 0.50395 -0.00015 0.00000 0.12378 0.12381 0.62776 D22 -2.90846 0.00032 0.00000 0.08975 0.09017 -2.81829 D23 -1.22416 0.00134 0.00000 0.14015 0.14035 -1.08381 D24 -2.63077 -0.00030 0.00000 0.16799 0.16811 -2.46266 D25 0.24001 0.00017 0.00000 0.13396 0.13447 0.37448 D26 1.92431 0.00119 0.00000 0.18436 0.18465 2.10896 D27 -0.01387 -0.00008 0.00000 0.01537 0.01537 0.00151 D28 3.13084 -0.00008 0.00000 0.01555 0.01555 -3.13680 D29 3.12023 0.00008 0.00000 -0.03281 -0.03281 3.08741 D30 -0.01826 0.00008 0.00000 -0.03263 -0.03263 -0.05089 D31 -0.50831 0.00010 0.00000 0.00097 0.00181 -0.50650 D32 2.78957 0.00041 0.00000 0.00437 0.00449 2.79407 D33 2.91466 -0.00040 0.00000 0.03900 0.03989 2.95455 D34 -0.07064 -0.00009 0.00000 0.04239 0.04257 -0.02807 D35 1.14678 -0.00091 0.00000 0.03027 0.03090 1.17768 D36 -1.83852 -0.00060 0.00000 0.03366 0.03359 -1.80493 D37 1.19667 -0.00028 0.00000 -0.04640 -0.04812 1.14856 D38 -0.90012 -0.00048 0.00000 -0.03953 -0.03845 -0.93857 D39 -3.03703 -0.00035 0.00000 -0.04693 -0.04628 -3.08332 D40 1.87315 -0.00102 0.00000 -0.02207 -0.02207 1.85108 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.553111 0.001800 NO RMS Displacement 0.173848 0.001200 NO Predicted change in Energy=-2.798563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516350 -0.461003 1.726987 2 6 0 0.149363 0.766482 1.205872 3 6 0 -1.038011 0.908692 0.338783 4 6 0 -1.568508 -0.371273 -0.201427 5 6 0 -0.668995 -1.547955 -0.053399 6 6 0 0.111631 -1.658615 1.084471 7 1 0 1.214128 -0.518641 2.565322 8 1 0 0.531530 1.682442 1.658786 9 1 0 -0.872396 -2.407610 -0.693366 10 1 0 0.528854 -2.610953 1.395474 11 6 0 -2.790135 -0.507520 -0.734009 12 6 0 -1.558540 2.108394 0.039370 13 1 0 -1.174735 3.037986 0.430776 14 1 0 -2.413475 2.243995 -0.605471 15 1 0 -3.497607 0.305911 -0.818136 16 1 0 -3.171234 -1.441895 -1.121054 17 16 0 1.399778 0.462248 -0.658320 18 8 0 0.738181 -0.740436 -1.174761 19 8 0 2.709076 0.615217 -0.112053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383098 0.000000 3 C 2.493835 1.477134 0.000000 4 C 2.841384 2.495207 1.487133 0.000000 5 C 2.399225 2.759002 2.514973 1.488494 0.000000 6 C 1.418061 2.428427 2.910119 2.476620 1.384331 7 H 1.092256 2.152527 3.473743 3.926790 3.385756 8 H 2.144584 1.090947 2.191930 3.476823 3.848156 9 H 3.402353 3.837442 3.477157 2.207543 1.090843 10 H 2.175395 3.403973 3.994942 3.459073 2.159640 11 C 4.122075 3.745246 2.495291 1.339619 2.458651 12 C 3.708776 2.465438 1.341598 2.491352 3.764144 13 H 4.096688 2.741119 2.135661 3.489669 4.639078 14 H 4.619658 3.468738 2.136949 2.777921 4.210329 15 H 4.814318 4.196323 2.784138 2.135493 3.467375 16 H 4.761487 4.617129 3.493855 2.135574 2.722560 17 S 2.706016 2.265239 2.671393 3.116767 2.947315 18 O 2.923599 2.878355 2.857498 2.530707 1.972229 19 O 3.057510 2.883044 3.785504 4.390772 4.011748 6 7 8 9 10 6 C 0.000000 7 H 2.169783 0.000000 8 H 3.415965 2.476392 0.000000 9 H 2.165643 4.305907 4.922617 0.000000 10 H 1.085241 2.493173 4.301464 2.523510 0.000000 11 C 3.612774 5.188433 4.642721 2.699948 4.469320 12 C 4.251125 4.579240 2.678121 4.626229 5.335586 13 H 4.913259 4.786705 2.501368 5.568629 5.978576 14 H 4.945950 5.553881 3.757027 4.901029 6.019269 15 H 4.528341 5.859021 4.925843 3.777632 5.442477 16 H 3.960872 5.802859 5.585647 2.529858 4.624961 17 S 3.032277 3.374681 2.758933 3.660613 3.797518 18 O 2.517886 3.776763 3.733903 2.367524 3.185713 19 O 3.653588 3.269379 3.002757 4.722537 4.175426 11 12 13 14 15 11 C 0.000000 12 C 2.992983 0.000000 13 H 4.066553 1.079188 0.000000 14 H 2.780149 1.079408 1.799641 0.000000 15 H 1.081325 2.782849 3.797335 2.230861 0.000000 16 H 1.080786 4.068405 5.144271 3.798133 1.803637 17 S 4.301343 3.456619 3.801141 4.209313 4.902486 18 O 3.563359 3.855499 4.529180 4.377654 4.377663 19 O 5.647007 4.523832 4.609605 5.397861 6.254370 16 17 18 19 16 H 0.000000 17 S 4.973333 0.000000 18 O 3.972211 1.466584 0.000000 19 O 6.310931 1.426908 2.617550 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 0.576148 -0.615162 1.636784 2 6 0 0.251242 0.659637 1.209839 3 6 0 -0.970023 0.916972 0.419767 4 6 0 -1.598292 -0.297735 -0.164469 5 6 0 -0.759056 -1.526752 -0.135929 6 6 0 0.072529 -1.748057 0.948442 7 1 0 1.312442 -0.760814 2.430308 8 1 0 0.706830 1.524674 1.693901 9 1 0 -1.043031 -2.333488 -0.813036 10 1 0 0.451849 -2.738283 1.179344 11 6 0 -2.851728 -0.336779 -0.635588 12 6 0 -1.437998 2.158441 0.220679 13 1 0 -0.983229 3.040772 0.644144 14 1 0 -2.316562 2.378091 -0.366690 15 1 0 -3.516332 0.516190 -0.632425 16 1 0 -3.303837 -1.224289 -1.055137 17 16 0 1.383831 0.405930 -0.735460 18 8 0 0.630379 -0.726354 -1.284196 19 8 0 2.726326 0.456212 -0.254579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5879108 0.9684706 0.8585848 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 348.6805850288 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997555 -0.062845 -0.010278 0.028773 Ang= -8.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.774735362182E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395740 -0.006028900 0.003305828 2 6 -0.002500240 0.002857257 0.000486724 3 6 -0.001448474 0.000316901 -0.000564215 4 6 -0.000749973 -0.000075752 -0.000748170 5 6 -0.002669147 -0.001623006 0.001357100 6 6 0.001023565 0.002501075 0.001919091 7 1 0.000262965 -0.000052292 -0.000048859 8 1 0.000205199 0.001165570 0.000721078 9 1 0.001521796 0.000290344 -0.000959949 10 1 -0.000066813 0.000074908 0.000125696 11 6 0.000615885 0.000284866 -0.000605962 12 6 -0.000896121 -0.000740659 0.001196997 13 1 -0.000021857 0.000046492 0.000068508 14 1 0.000090677 0.000016674 -0.000071603 15 1 -0.000039541 -0.000067578 0.000138320 16 1 0.000014672 0.000002805 -0.000128516 17 16 0.003756136 0.001742908 -0.005182483 18 8 -0.002352560 -0.000643507 -0.000336575 19 8 0.004649571 -0.000068107 -0.000673009 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028900 RMS 0.001733403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031238324 RMS 0.004276478 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 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06077 0.00209 0.00719 0.01067 0.01138 Eigenvalues --- 0.01666 0.01756 0.01916 0.01950 0.02034 Eigenvalues --- 0.02440 0.02878 0.04082 0.04415 0.04559 Eigenvalues --- 0.05444 0.07081 0.07906 0.08528 0.08577 Eigenvalues --- 0.08832 0.10211 0.10512 0.10698 0.10806 Eigenvalues --- 0.10971 0.13859 0.14458 0.14827 0.15622 Eigenvalues --- 0.17933 0.20288 0.26001 0.26362 0.26853 Eigenvalues --- 0.26937 0.27260 0.27948 0.27964 0.28101 Eigenvalues --- 0.31918 0.36970 0.38023 0.39070 0.45906 Eigenvalues --- 0.50150 0.57472 0.61364 0.75401 0.76276 Eigenvalues --- 0.77989 Eigenvectors required to have negative eigenvalues: R12 D1 R18 D9 D10 1 0.79262 -0.18510 -0.18291 0.17284 0.17055 D31 D21 R2 D3 R10 1 0.16627 -0.16052 0.13965 -0.13751 -0.12401 RFO step: Lambda0=7.827481293D-04 Lambda=-3.02458575D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07030623 RMS(Int)= 0.00122100 Iteration 2 RMS(Cart)= 0.00191546 RMS(Int)= 0.00017042 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00017042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00471 0.00000 0.00965 0.00963 2.62330 R2 2.67975 -0.00148 0.00000 -0.01179 -0.01169 2.66806 R3 2.06406 0.00013 0.00000 -0.00047 -0.00047 2.06360 R4 2.79138 0.00126 0.00000 0.00128 0.00114 2.79251 R5 2.06159 0.00135 0.00000 0.00111 0.00111 2.06270 R6 2.81027 -0.00030 0.00000 0.00126 0.00115 2.81142 R7 2.53525 -0.00055 0.00000 -0.00069 -0.00069 2.53456 R8 2.81285 0.00100 0.00000 0.00153 0.00159 2.81443 R9 2.53151 -0.00032 0.00000 -0.00049 -0.00049 2.53103 R10 2.61601 0.00215 0.00000 0.00965 0.00978 2.62579 R11 2.06139 0.00005 0.00000 0.00071 0.00071 2.06211 R12 3.72697 0.00826 0.00000 -0.07101 -0.07101 3.65596 R13 2.05081 -0.00006 0.00000 -0.00015 -0.00015 2.05066 R14 2.04341 -0.00004 0.00000 -0.00015 -0.00015 2.04326 R15 2.04239 0.00004 0.00000 0.00004 0.00004 2.04243 R16 2.03937 0.00006 0.00000 0.00007 0.00007 2.03944 R17 2.03979 -0.00003 0.00000 -0.00028 -0.00028 2.03950 R18 2.77144 0.00310 0.00000 0.01091 0.01091 2.78235 R19 2.69647 0.00400 0.00000 0.00463 0.00463 2.70110 A1 2.09796 -0.00016 0.00000 -0.00400 -0.00430 2.09365 A2 2.10079 0.00028 0.00000 -0.00116 -0.00105 2.09974 A3 2.07776 0.00000 0.00000 0.00414 0.00430 2.08206 A4 2.11753 -0.00099 0.00000 -0.01172 -0.01243 2.10510 A5 2.08951 0.00046 0.00000 0.00130 0.00135 2.09086 A6 2.03137 0.00036 0.00000 0.00094 0.00107 2.03243 A7 2.00107 -0.00041 0.00000 0.00642 0.00562 2.00669 A8 2.12819 0.00049 0.00000 -0.00346 -0.00313 2.12507 A9 2.15338 -0.00003 0.00000 -0.00241 -0.00208 2.15130 A10 2.01384 0.00203 0.00000 -0.00158 -0.00216 2.01168 A11 2.16188 -0.00123 0.00000 0.00178 0.00205 2.16393 A12 2.10624 -0.00086 0.00000 0.00031 0.00057 2.10681 A13 2.07797 -0.00240 0.00000 -0.00138 -0.00160 2.07637 A14 2.03975 0.00013 0.00000 0.00570 0.00571 2.04546 A15 1.62177 0.00498 0.00000 -0.00996 -0.00995 1.61183 A16 2.12278 0.00149 0.00000 -0.00254 -0.00236 2.12042 A17 1.66869 0.00616 0.00000 0.02807 0.02812 1.69681 A18 1.69324 -0.00870 0.00000 -0.02461 -0.02458 1.66866 A19 2.05540 0.00151 0.00000 0.00298 0.00285 2.05825 A20 2.09618 -0.00030 0.00000 0.00206 0.00213 2.09831 A21 2.12057 -0.00092 0.00000 -0.00498 -0.00490 2.11567 A22 2.15443 0.00000 0.00000 0.00043 0.00043 2.15486 A23 2.15538 0.00002 0.00000 -0.00016 -0.00016 2.15522 A24 1.97337 -0.00002 0.00000 -0.00027 -0.00027 1.97310 A25 2.15477 0.00000 0.00000 -0.00053 -0.00053 2.15425 A26 2.15672 0.00001 0.00000 0.00104 0.00104 2.15776 A27 1.97158 -0.00001 0.00000 -0.00050 -0.00050 1.97108 A28 2.26095 -0.00260 0.00000 -0.01568 -0.01568 2.24527 A29 2.04589 0.03124 0.00000 0.04263 0.04263 2.08852 D1 0.41487 -0.00029 0.00000 0.04000 0.03972 0.45459 D2 -3.05515 -0.00083 0.00000 0.00646 0.00630 -3.04885 D3 -2.85190 0.00079 0.00000 0.03082 0.03063 -2.82127 D4 -0.03873 0.00025 0.00000 -0.00272 -0.00279 -0.04152 D5 -0.01672 0.00085 0.00000 0.00906 0.00894 -0.00778 D6 2.96821 0.00280 0.00000 0.00908 0.00907 2.97728 D7 -3.03478 -0.00023 0.00000 0.01849 0.01831 -3.01646 D8 -0.04985 0.00171 0.00000 0.01851 0.01844 -0.03141 D9 -0.26532 0.00020 0.00000 -0.07870 -0.07871 -0.34403 D10 2.91042 -0.00113 0.00000 -0.09624 -0.09621 2.81421 D11 -3.08888 0.00070 0.00000 -0.04640 -0.04652 -3.13540 D12 0.08687 -0.00063 0.00000 -0.06393 -0.06402 0.02285 D13 -0.23218 -0.00080 0.00000 0.06824 0.06831 -0.16388 D14 2.85640 -0.00208 0.00000 0.07940 0.07946 2.93586 D15 2.87470 0.00056 0.00000 0.08604 0.08608 2.96078 D16 -0.31990 -0.00072 0.00000 0.09720 0.09724 -0.22266 D17 -0.03738 0.00066 0.00000 0.01184 0.01177 -0.02561 D18 3.12117 0.00062 0.00000 0.01086 0.01079 3.13196 D19 3.14138 -0.00077 0.00000 -0.00741 -0.00735 3.13404 D20 0.01675 -0.00081 0.00000 -0.00840 -0.00833 0.00842 D21 0.62776 0.00074 0.00000 -0.02547 -0.02545 0.60231 D22 -2.81829 -0.00167 0.00000 -0.01974 -0.01969 -2.83798 D23 -1.08381 -0.00888 0.00000 -0.05195 -0.05196 -1.13577 D24 -2.46266 0.00199 0.00000 -0.03629 -0.03626 -2.49892 D25 0.37448 -0.00041 0.00000 -0.03056 -0.03050 0.34398 D26 2.10896 -0.00762 0.00000 -0.06278 -0.06277 2.04619 D27 0.00151 0.00050 0.00000 -0.00561 -0.00561 -0.00410 D28 -3.13680 0.00053 0.00000 -0.00596 -0.00595 3.14044 D29 3.08741 -0.00077 0.00000 0.00606 0.00605 3.09347 D30 -0.05089 -0.00074 0.00000 0.00571 0.00571 -0.04518 D31 -0.50650 -0.00048 0.00000 -0.01797 -0.01790 -0.52441 D32 2.79407 -0.00251 0.00000 -0.01868 -0.01871 2.77536 D33 2.95455 0.00233 0.00000 -0.02548 -0.02537 2.92917 D34 -0.02807 0.00030 0.00000 -0.02618 -0.02618 -0.05425 D35 1.17768 0.00840 0.00000 -0.01368 -0.01363 1.16405 D36 -1.80493 0.00637 0.00000 -0.01439 -0.01443 -1.81937 D37 1.14856 0.00263 0.00000 0.03581 0.03557 1.18412 D38 -0.93857 0.00364 0.00000 0.03541 0.03545 -0.90312 D39 -3.08332 0.00252 0.00000 0.03696 0.03717 -3.04615 D40 1.85108 0.00471 0.00000 0.00767 0.00767 1.85874 Item Value Threshold Converged? Maximum Force 0.031238 0.000450 NO RMS Force 0.004276 0.000300 NO Maximum Displacement 0.250514 0.001800 NO RMS Displacement 0.070644 0.001200 NO Predicted change in Energy=-1.216478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513500 -0.439922 1.744707 2 6 0 0.164814 0.784264 1.190751 3 6 0 -1.045738 0.913803 0.353205 4 6 0 -1.559501 -0.363735 -0.210106 5 6 0 -0.665803 -1.541756 -0.032105 6 6 0 0.097929 -1.638355 1.124661 7 1 0 1.210329 -0.486439 2.584199 8 1 0 0.559031 1.706527 1.621419 9 1 0 -0.853419 -2.410323 -0.665471 10 1 0 0.490766 -2.592272 1.461257 11 6 0 -2.755755 -0.495292 -0.797949 12 6 0 -1.613827 2.104804 0.112996 13 1 0 -1.247476 3.032315 0.525596 14 1 0 -2.492168 2.235258 -0.500434 15 1 0 -3.457205 0.319691 -0.911349 16 1 0 -3.120605 -1.427456 -1.205506 17 16 0 1.435343 0.420634 -0.713563 18 8 0 0.702996 -0.774666 -1.163847 19 8 0 2.782044 0.518384 -0.244619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388193 0.000000 3 C 2.489995 1.477735 0.000000 4 C 2.850339 2.500713 1.487741 0.000000 5 C 2.400387 2.756024 2.514474 1.489333 0.000000 6 C 1.411878 2.424443 2.901143 2.480592 1.389506 7 H 1.092008 2.156266 3.468120 3.936389 3.388010 8 H 2.150468 1.091536 2.193642 3.482620 3.845218 9 H 3.399986 3.832459 3.482025 2.212336 1.091220 10 H 2.171053 3.403001 3.985121 3.458819 2.161335 11 C 4.142004 3.757914 2.496970 1.339362 2.459573 12 C 3.696435 2.463523 1.341234 2.490187 3.770570 13 H 4.079668 2.736919 2.135066 3.488806 4.644512 14 H 4.607742 3.467714 2.137077 2.776494 4.221465 15 H 4.837163 4.213511 2.786976 2.135437 3.468426 16 H 4.783900 4.629010 3.495160 2.135268 2.723231 17 S 2.762868 2.317948 2.745355 3.136526 2.954686 18 O 2.933880 2.874723 2.865387 2.489454 1.934651 19 O 3.165764 2.996810 3.894312 4.430388 4.022062 6 7 8 9 10 6 C 0.000000 7 H 2.166701 0.000000 8 H 3.412860 2.481981 0.000000 9 H 2.169233 4.303573 4.916638 0.000000 10 H 1.085161 2.492650 4.302323 2.522481 0.000000 11 C 3.625816 5.212373 4.657162 2.702550 4.476744 12 C 4.238492 4.560399 2.674935 4.644416 5.320681 13 H 4.897361 4.760281 2.494395 5.585358 5.960949 14 H 4.935019 5.534535 3.753882 4.928910 6.004262 15 H 4.540734 5.886814 4.946552 3.780626 5.449336 16 H 3.979086 5.831327 5.599382 2.529387 4.637933 17 S 3.067112 3.427630 2.805991 3.640750 3.834015 18 O 2.519789 3.793193 3.732928 2.312181 3.199985 19 O 3.705526 3.388535 3.136171 4.687327 4.223287 11 12 13 14 15 11 C 0.000000 12 C 2.982335 0.000000 13 H 4.058409 1.079226 0.000000 14 H 2.759329 1.079257 1.799248 0.000000 15 H 1.081244 2.762961 3.782332 2.183928 0.000000 16 H 1.080809 4.060257 5.137595 3.782530 1.803427 17 S 4.290844 3.580093 3.943844 4.331700 4.897584 18 O 3.489253 3.910159 4.599093 4.439462 4.309135 19 O 5.656936 4.687035 4.811456 5.552513 6.277916 16 17 18 19 16 H 0.000000 17 S 4.941064 0.000000 18 O 3.879149 1.472355 0.000000 19 O 6.288948 1.429359 2.615225 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 0.539335 -0.507557 1.705600 2 6 0 0.200405 0.737496 1.193690 3 6 0 -1.027976 0.912119 0.391015 4 6 0 -1.579976 -0.339898 -0.193043 5 6 0 -0.704805 -1.538614 -0.069476 6 6 0 0.085575 -1.680776 1.064463 7 1 0 1.255883 -0.589781 2.525526 8 1 0 0.622814 1.640250 1.638725 9 1 0 -0.924747 -2.385987 -0.720894 10 1 0 0.468376 -2.650596 1.365275 11 6 0 -2.792826 -0.433300 -0.753543 12 6 0 -1.579003 2.119499 0.197337 13 1 0 -1.184797 3.028504 0.625167 14 1 0 -2.469725 2.282801 -0.389811 15 1 0 -3.481174 0.397269 -0.827174 16 1 0 -3.185495 -1.347121 -1.176496 17 16 0 1.415821 0.402537 -0.751419 18 8 0 0.649739 -0.766335 -1.214759 19 8 0 2.775430 0.462617 -0.314474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5707881 0.9437454 0.8519280 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 347.7100292201 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 0.021247 0.008830 -0.013035 Ang= 3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.658357205174E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042898 0.000550428 -0.000012632 2 6 0.000023357 -0.000181167 -0.000157877 3 6 0.001289289 -0.000337837 -0.000437912 4 6 -0.000154015 -0.000088831 0.000143886 5 6 -0.000188696 0.000098322 0.000681168 6 6 -0.000034504 0.000049520 -0.000255459 7 1 0.000054469 0.000003179 -0.000036843 8 1 0.000142289 -0.000020625 -0.000278633 9 1 0.000422954 0.000015582 -0.000145898 10 1 -0.000046242 -0.000022195 0.000021738 11 6 0.000165903 0.000002474 -0.000566960 12 6 -0.000462579 0.000075396 0.000594855 13 1 0.000003317 -0.000006335 -0.000012667 14 1 0.000023777 0.000038023 -0.000012811 15 1 -0.000037112 -0.000020224 0.000022748 16 1 -0.000000987 0.000005452 -0.000019796 17 16 -0.000346304 -0.000494485 0.000641550 18 8 -0.000509831 0.000328077 -0.000212698 19 8 -0.000302187 0.000005247 0.000044242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289289 RMS 0.000310003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002821161 RMS 0.000419851 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 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06550 0.00212 0.00966 0.01065 0.01211 Eigenvalues --- 0.01666 0.01827 0.01923 0.01956 0.02019 Eigenvalues --- 0.02434 0.02877 0.04174 0.04416 0.04579 Eigenvalues --- 0.05395 0.07101 0.07918 0.08528 0.08580 Eigenvalues --- 0.08898 0.10203 0.10504 0.10698 0.10806 Eigenvalues --- 0.10957 0.13894 0.14498 0.14847 0.15675 Eigenvalues --- 0.17951 0.20514 0.26005 0.26372 0.26853 Eigenvalues --- 0.26938 0.27266 0.27948 0.27965 0.28102 Eigenvalues --- 0.32462 0.36970 0.38025 0.39099 0.45925 Eigenvalues --- 0.50213 0.57500 0.61607 0.75457 0.76531 Eigenvalues --- 0.78716 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D10 R18 1 0.79502 0.20769 -0.18811 0.18186 -0.18170 D31 D3 R2 D21 R10 1 0.16451 -0.14605 0.13914 -0.12803 -0.12491 RFO step: Lambda0=1.679016971D-05 Lambda=-3.46041293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07184951 RMS(Int)= 0.00121411 Iteration 2 RMS(Cart)= 0.00216515 RMS(Int)= 0.00023262 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00023261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62330 -0.00045 0.00000 -0.00565 -0.00558 2.61773 R2 2.66806 0.00014 0.00000 0.00587 0.00602 2.67408 R3 2.06360 0.00001 0.00000 -0.00013 -0.00013 2.06347 R4 2.79251 -0.00042 0.00000 -0.00092 -0.00092 2.79159 R5 2.06270 -0.00008 0.00000 -0.00008 -0.00008 2.06263 R6 2.81142 0.00015 0.00000 0.00187 0.00172 2.81315 R7 2.53456 0.00018 0.00000 0.00076 0.00076 2.53532 R8 2.81443 -0.00032 0.00000 -0.00300 -0.00313 2.81130 R9 2.53103 0.00013 0.00000 0.00090 0.00090 2.53193 R10 2.62579 -0.00016 0.00000 -0.00755 -0.00747 2.61831 R11 2.06211 0.00000 0.00000 0.00057 0.00057 2.06267 R12 3.65596 -0.00116 0.00000 0.05225 0.05225 3.70821 R13 2.05066 0.00001 0.00000 0.00088 0.00088 2.05154 R14 2.04326 0.00001 0.00000 -0.00033 -0.00033 2.04292 R15 2.04243 0.00000 0.00000 0.00003 0.00003 2.04246 R16 2.03944 -0.00001 0.00000 0.00010 0.00010 2.03954 R17 2.03950 -0.00001 0.00000 0.00004 0.00004 2.03955 R18 2.78235 -0.00051 0.00000 -0.00889 -0.00889 2.77346 R19 2.70110 -0.00027 0.00000 -0.00137 -0.00137 2.69973 A1 2.09365 -0.00009 0.00000 -0.00239 -0.00254 2.09112 A2 2.09974 0.00002 0.00000 0.00336 0.00344 2.10317 A3 2.08206 0.00005 0.00000 -0.00138 -0.00130 2.08076 A4 2.10510 0.00000 0.00000 -0.00536 -0.00578 2.09932 A5 2.09086 0.00002 0.00000 0.00450 0.00467 2.09553 A6 2.03243 -0.00001 0.00000 0.00092 0.00117 2.03360 A7 2.00669 0.00033 0.00000 0.00898 0.00802 2.01470 A8 2.12507 -0.00028 0.00000 -0.00750 -0.00728 2.11778 A9 2.15130 -0.00004 0.00000 -0.00096 -0.00074 2.15056 A10 2.01168 -0.00044 0.00000 -0.00009 -0.00111 2.01057 A11 2.16393 0.00040 0.00000 0.00173 0.00213 2.16606 A12 2.10681 0.00005 0.00000 -0.00081 -0.00042 2.10639 A13 2.07637 0.00032 0.00000 0.01513 0.01440 2.09077 A14 2.04546 0.00003 0.00000 0.00282 0.00251 2.04798 A15 1.61183 -0.00083 0.00000 -0.03570 -0.03573 1.57610 A16 2.12042 -0.00019 0.00000 -0.00406 -0.00423 2.11619 A17 1.69681 -0.00021 0.00000 0.00507 0.00541 1.70222 A18 1.66866 0.00051 0.00000 -0.01570 -0.01574 1.65292 A19 2.05825 -0.00005 0.00000 0.00468 0.00455 2.06280 A20 2.09831 -0.00003 0.00000 -0.00418 -0.00407 2.09425 A21 2.11567 0.00005 0.00000 -0.00079 -0.00075 2.11493 A22 2.15486 0.00003 0.00000 0.00139 0.00139 2.15626 A23 2.15522 -0.00001 0.00000 -0.00123 -0.00123 2.15399 A24 1.97310 -0.00002 0.00000 -0.00016 -0.00016 1.97293 A25 2.15425 -0.00002 0.00000 -0.00033 -0.00034 2.15391 A26 2.15776 0.00005 0.00000 0.00094 0.00094 2.15870 A27 1.97108 -0.00002 0.00000 -0.00054 -0.00054 1.97054 A28 2.24527 0.00012 0.00000 0.00498 0.00498 2.25026 A29 2.08852 -0.00282 0.00000 -0.01514 -0.01514 2.07338 D1 0.45459 0.00006 0.00000 0.00387 0.00363 0.45822 D2 -3.04885 0.00013 0.00000 0.00427 0.00406 -3.04479 D3 -2.82127 -0.00015 0.00000 0.00015 0.00012 -2.82116 D4 -0.04152 -0.00009 0.00000 0.00055 0.00055 -0.04098 D5 -0.00778 -0.00016 0.00000 0.01078 0.01090 0.00312 D6 2.97728 -0.00038 0.00000 0.00868 0.00896 2.98624 D7 -3.01646 0.00005 0.00000 0.01410 0.01400 -3.00246 D8 -0.03141 -0.00017 0.00000 0.01200 0.01207 -0.01934 D9 -0.34403 -0.00014 0.00000 -0.05673 -0.05682 -0.40085 D10 2.81421 -0.00023 0.00000 -0.09094 -0.09095 2.72327 D11 -3.13540 -0.00021 0.00000 -0.05789 -0.05800 3.08978 D12 0.02285 -0.00030 0.00000 -0.09210 -0.09213 -0.06928 D13 -0.16388 0.00023 0.00000 0.08825 0.08828 -0.07560 D14 2.93586 0.00041 0.00000 0.11085 0.11097 3.04683 D15 2.96078 0.00032 0.00000 0.12297 0.12305 3.08383 D16 -0.22266 0.00050 0.00000 0.14557 0.14574 -0.07692 D17 -0.02561 0.00006 0.00000 0.02519 0.02506 -0.00055 D18 3.13196 0.00003 0.00000 0.01931 0.01917 -3.13205 D19 3.13404 -0.00004 0.00000 -0.01199 -0.01186 3.12218 D20 0.00842 -0.00008 0.00000 -0.01787 -0.01774 -0.00932 D21 0.60231 -0.00023 0.00000 -0.07576 -0.07575 0.52656 D22 -2.83798 0.00030 0.00000 -0.02722 -0.02694 -2.86492 D23 -1.13577 0.00044 0.00000 -0.06335 -0.06313 -1.19890 D24 -2.49892 -0.00042 0.00000 -0.09763 -0.09766 -2.59658 D25 0.34398 0.00012 0.00000 -0.04909 -0.04885 0.29512 D26 2.04619 0.00026 0.00000 -0.08522 -0.08504 1.96115 D27 -0.00410 -0.00012 0.00000 -0.00873 -0.00876 -0.01286 D28 3.14044 -0.00010 0.00000 -0.00808 -0.00811 3.13233 D29 3.09347 0.00005 0.00000 0.01507 0.01510 3.10857 D30 -0.04518 0.00007 0.00000 0.01572 0.01575 -0.02943 D31 -0.52441 0.00010 0.00000 0.02165 0.02201 -0.50240 D32 2.77536 0.00033 0.00000 0.02409 0.02427 2.79963 D33 2.92917 -0.00050 0.00000 -0.03045 -0.03012 2.89906 D34 -0.05425 -0.00027 0.00000 -0.02802 -0.02785 -0.08210 D35 1.16405 -0.00093 0.00000 -0.01391 -0.01372 1.15033 D36 -1.81937 -0.00070 0.00000 -0.01147 -0.01146 -1.83083 D37 1.18412 0.00011 0.00000 0.02176 0.02132 1.20544 D38 -0.90312 -0.00005 0.00000 0.01183 0.01198 -0.89113 D39 -3.04615 0.00008 0.00000 0.01835 0.01863 -3.02752 D40 1.85874 -0.00029 0.00000 -0.01073 -0.01073 1.84801 Item Value Threshold Converged? Maximum Force 0.002821 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.262999 0.001800 NO RMS Displacement 0.071981 0.001200 NO Predicted change in Energy=-1.852295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536202 -0.414665 1.742995 2 6 0 0.189872 0.796013 1.165755 3 6 0 -1.044037 0.912060 0.361848 4 6 0 -1.554386 -0.362477 -0.213640 5 6 0 -0.692994 -1.552676 0.020052 6 6 0 0.086314 -1.624655 1.163404 7 1 0 1.256120 -0.451843 2.563160 8 1 0 0.607529 1.726502 1.554489 9 1 0 -0.880323 -2.435428 -0.594010 10 1 0 0.470445 -2.574301 1.522847 11 6 0 -2.711063 -0.475806 -0.880292 12 6 0 -1.658072 2.092851 0.192497 13 1 0 -1.300351 3.015799 0.622670 14 1 0 -2.564691 2.219522 -0.379205 15 1 0 -3.385973 0.351373 -1.050523 16 1 0 -3.067033 -1.405654 -1.300828 17 16 0 1.416994 0.380048 -0.749152 18 8 0 0.674044 -0.811276 -1.176675 19 8 0 2.766658 0.480079 -0.291549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385241 0.000000 3 C 2.482926 1.477248 0.000000 4 C 2.863861 2.507442 1.488653 0.000000 5 C 2.403024 2.758338 2.512963 1.487677 0.000000 6 C 1.415062 2.422883 2.890520 2.486209 1.385552 7 H 1.091941 2.155637 3.463629 3.951905 3.387961 8 H 2.150633 1.091496 2.193941 3.487692 3.846930 9 H 3.398767 3.832010 3.485132 2.212728 1.091520 10 H 2.171823 3.400772 3.974454 3.465183 2.157707 11 C 4.174937 3.770842 2.499612 1.339839 2.458225 12 C 3.675122 2.458437 1.341636 2.490851 3.775048 13 H 4.049215 2.728215 2.135285 3.489513 4.647902 14 H 4.588923 3.464231 2.137991 2.777562 4.229910 15 H 4.875860 4.230397 2.791743 2.136508 3.467516 16 H 4.819774 4.640991 3.496971 2.135017 2.720736 17 S 2.760102 2.312083 2.752096 3.109215 2.962963 18 O 2.949708 2.881802 2.879018 2.468756 1.962300 19 O 3.148789 2.977142 3.890363 4.403111 4.024721 6 7 8 9 10 6 C 0.000000 7 H 2.168699 0.000000 8 H 3.413923 2.486619 0.000000 9 H 2.163387 4.297293 4.914409 0.000000 10 H 1.085626 2.490857 4.303104 2.514944 0.000000 11 C 3.649912 5.253235 4.668123 2.696976 4.505635 12 C 4.219643 4.537403 2.668741 4.661416 5.299314 13 H 4.873299 4.724996 2.484065 5.601126 5.932559 14 H 4.917841 5.512921 3.747695 4.954977 5.984195 15 H 4.567595 5.937414 4.962371 3.775307 5.482131 16 H 4.007991 5.876208 5.609425 2.518278 4.674679 17 S 3.073665 3.418967 2.788357 3.637120 3.845272 18 O 2.546170 3.801891 3.728807 2.322375 3.230654 19 O 3.705541 3.361483 3.102138 4.678903 4.230114 11 12 13 14 15 11 C 0.000000 12 C 2.976183 0.000000 13 H 4.054665 1.079280 0.000000 14 H 2.745416 1.079281 1.798990 0.000000 15 H 1.081068 2.750180 3.774726 2.148291 0.000000 16 H 1.080825 4.056443 5.135198 3.774074 1.803197 17 S 4.217883 3.643683 4.026542 4.401629 4.812498 18 O 3.414576 3.968294 4.667160 4.506784 4.225092 19 O 5.591579 4.734297 4.879163 5.608621 6.200602 16 17 18 19 16 H 0.000000 17 S 4.857940 0.000000 18 O 3.790034 1.467653 0.000000 19 O 6.213419 1.428635 2.613442 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 0.571222 -0.382966 1.732591 2 6 0 0.208060 0.816004 1.141425 3 6 0 -1.042810 0.913261 0.361600 4 6 0 -1.559930 -0.373144 -0.180468 5 6 0 -0.689074 -1.555857 0.056135 6 6 0 0.114204 -1.604686 1.184015 7 1 0 1.308241 -0.402954 2.538035 8 1 0 0.629996 1.754764 1.504828 9 1 0 -0.885627 -2.450047 -0.538177 10 1 0 0.509564 -2.546395 1.552062 11 6 0 -2.729801 -0.502506 -0.820653 12 6 0 -1.664984 2.088612 0.184302 13 1 0 -1.302077 3.020349 0.590517 14 1 0 -2.583837 2.201807 -0.370444 15 1 0 -3.411435 0.319053 -0.991308 16 1 0 -3.090730 -1.440965 -1.217150 17 16 0 1.396621 0.370594 -0.791102 18 8 0 0.649705 -0.830833 -1.181861 19 8 0 2.755126 0.483655 -0.363691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5541291 0.9425094 0.8610089 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 347.7250879283 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 0.025371 -0.001338 -0.009149 Ang= 3.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642885643606E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084809 -0.000071018 -0.000065899 2 6 -0.000713562 -0.000065259 0.000794808 3 6 -0.001722445 0.000291557 0.000399629 4 6 0.000698591 0.000189746 0.000222054 5 6 -0.000876933 -0.000842169 0.000683622 6 6 0.000109617 -0.000110960 -0.000485633 7 1 -0.000020567 -0.000030403 0.000025703 8 1 0.000078532 0.000098381 0.000089392 9 1 -0.000605089 -0.000071421 0.000318053 10 1 0.000046464 0.000022819 0.000023523 11 6 -0.000007784 0.000068603 0.000033732 12 6 0.000283050 -0.000004203 -0.000322311 13 1 0.000005440 0.000020569 -0.000008289 14 1 -0.000051122 -0.000029480 0.000032086 15 1 0.000039787 0.000023991 -0.000055095 16 1 -0.000016874 -0.000007240 0.000037728 17 16 0.000658583 -0.000166428 -0.001118640 18 8 0.001502822 0.000677480 -0.000462456 19 8 0.000506682 0.000005433 -0.000142005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722445 RMS 0.000473449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005193633 RMS 0.000796634 Search for a saddle point. Step number 12 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 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06407 0.00214 0.00692 0.01073 0.01087 Eigenvalues --- 0.01637 0.01822 0.01917 0.01954 0.02027 Eigenvalues --- 0.02425 0.02875 0.04178 0.04415 0.04571 Eigenvalues --- 0.05397 0.07104 0.07929 0.08528 0.08581 Eigenvalues --- 0.08917 0.10204 0.10502 0.10698 0.10806 Eigenvalues --- 0.10955 0.13913 0.14510 0.14858 0.15681 Eigenvalues --- 0.17954 0.20656 0.26007 0.26377 0.26854 Eigenvalues --- 0.26938 0.27271 0.27948 0.27966 0.28102 Eigenvalues --- 0.32940 0.36978 0.38034 0.39122 0.45943 Eigenvalues --- 0.50245 0.57521 0.61832 0.75474 0.76632 Eigenvalues --- 0.79333 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 D31 1 0.81819 -0.18557 0.17140 -0.17129 0.16193 D21 R2 D3 D10 R10 1 -0.14732 0.14150 -0.13794 0.13437 -0.12904 RFO step: Lambda0=1.467906198D-04 Lambda=-1.25973569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508007 RMS(Int)= 0.00004271 Iteration 2 RMS(Cart)= 0.00006105 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61773 0.00031 0.00000 0.00484 0.00483 2.62255 R2 2.67408 0.00022 0.00000 -0.00534 -0.00534 2.66874 R3 2.06347 0.00001 0.00000 0.00005 0.00005 2.06352 R4 2.79159 0.00036 0.00000 0.00102 0.00101 2.79261 R5 2.06263 0.00015 0.00000 0.00034 0.00034 2.06297 R6 2.81315 -0.00035 0.00000 -0.00127 -0.00127 2.81188 R7 2.53532 -0.00008 0.00000 -0.00044 -0.00044 2.53488 R8 2.81130 0.00039 0.00000 0.00164 0.00165 2.81295 R9 2.53193 -0.00003 0.00000 0.00006 0.00006 2.53199 R10 2.61831 -0.00030 0.00000 0.00538 0.00539 2.62370 R11 2.06267 -0.00002 0.00000 0.00008 0.00008 2.06276 R12 3.70821 0.00310 0.00000 -0.03573 -0.03573 3.67248 R13 2.05154 0.00000 0.00000 -0.00036 -0.00036 2.05117 R14 2.04292 0.00000 0.00000 0.00019 0.00019 2.04311 R15 2.04246 0.00000 0.00000 0.00001 0.00001 2.04248 R16 2.03954 0.00002 0.00000 0.00002 0.00002 2.03956 R17 2.03955 0.00002 0.00000 0.00003 0.00003 2.03958 R18 2.77346 0.00009 0.00000 0.00690 0.00690 2.78036 R19 2.69973 0.00043 0.00000 0.00176 0.00176 2.70149 A1 2.09112 0.00023 0.00000 0.00005 0.00005 2.09117 A2 2.10317 -0.00002 0.00000 -0.00169 -0.00168 2.10149 A3 2.08076 -0.00015 0.00000 0.00184 0.00184 2.08260 A4 2.09932 0.00006 0.00000 -0.00060 -0.00063 2.09868 A5 2.09553 -0.00003 0.00000 -0.00248 -0.00249 2.09305 A6 2.03360 0.00001 0.00000 -0.00037 -0.00038 2.03322 A7 2.01470 -0.00062 0.00000 -0.00379 -0.00381 2.01090 A8 2.11778 0.00035 0.00000 0.00210 0.00208 2.11986 A9 2.15056 0.00027 0.00000 0.00189 0.00186 2.15242 A10 2.01057 0.00092 0.00000 0.00185 0.00187 2.01244 A11 2.16606 -0.00059 0.00000 -0.00126 -0.00127 2.16479 A12 2.10639 -0.00034 0.00000 -0.00056 -0.00057 2.10582 A13 2.09077 -0.00049 0.00000 -0.00262 -0.00268 2.08809 A14 2.04798 -0.00014 0.00000 -0.00239 -0.00254 2.04544 A15 1.57610 0.00163 0.00000 0.01045 0.01045 1.58655 A16 2.11619 0.00046 0.00000 -0.00069 -0.00078 2.11540 A17 1.70222 0.00014 0.00000 -0.00221 -0.00219 1.70003 A18 1.65292 -0.00111 0.00000 0.01445 0.01446 1.66738 A19 2.06280 -0.00001 0.00000 -0.00222 -0.00221 2.06058 A20 2.09425 0.00011 0.00000 0.00281 0.00281 2.09705 A21 2.11493 -0.00004 0.00000 -0.00040 -0.00041 2.11452 A22 2.15626 -0.00001 0.00000 -0.00048 -0.00048 2.15578 A23 2.15399 0.00001 0.00000 0.00053 0.00053 2.15452 A24 1.97293 0.00001 0.00000 -0.00005 -0.00005 1.97288 A25 2.15391 0.00003 0.00000 -0.00001 -0.00002 2.15389 A26 2.15870 -0.00004 0.00000 -0.00017 -0.00017 2.15853 A27 1.97054 0.00001 0.00000 0.00016 0.00015 1.97069 A28 2.25026 -0.00018 0.00000 -0.00478 -0.00478 2.24547 A29 2.07338 0.00519 0.00000 0.00674 0.00674 2.08012 D1 0.45822 -0.00030 0.00000 0.00918 0.00918 0.46740 D2 -3.04479 -0.00016 0.00000 -0.00186 -0.00185 -3.04664 D3 -2.82116 0.00016 0.00000 0.01106 0.01106 -2.81009 D4 -0.04098 0.00030 0.00000 0.00002 0.00003 -0.04095 D5 0.00312 0.00045 0.00000 0.00217 0.00218 0.00531 D6 2.98624 0.00088 0.00000 0.00345 0.00347 2.98971 D7 -3.00246 -0.00002 0.00000 0.00059 0.00060 -3.00186 D8 -0.01934 0.00042 0.00000 0.00188 0.00188 -0.01745 D9 -0.40085 0.00018 0.00000 -0.01150 -0.01150 -0.41235 D10 2.72327 0.00023 0.00000 0.00087 0.00086 2.72412 D11 3.08978 0.00006 0.00000 -0.00042 -0.00041 3.08938 D12 -0.06928 0.00010 0.00000 0.01195 0.01195 -0.05733 D13 -0.07560 0.00000 0.00000 0.00391 0.00390 -0.07170 D14 3.04683 -0.00028 0.00000 0.00582 0.00582 3.05265 D15 3.08383 -0.00005 0.00000 -0.00872 -0.00871 3.07512 D16 -0.07692 -0.00033 0.00000 -0.00680 -0.00679 -0.08372 D17 -0.00055 -0.00001 0.00000 -0.00662 -0.00663 -0.00718 D18 -3.13205 0.00003 0.00000 -0.00335 -0.00336 -3.13541 D19 3.12218 0.00003 0.00000 0.00667 0.00668 3.12887 D20 -0.00932 0.00007 0.00000 0.00994 0.00996 0.00064 D21 0.52656 -0.00004 0.00000 0.00614 0.00613 0.53269 D22 -2.86492 -0.00070 0.00000 -0.01871 -0.01868 -2.88360 D23 -1.19890 -0.00111 0.00000 0.00288 0.00288 -1.19601 D24 -2.59658 0.00024 0.00000 0.00431 0.00429 -2.59229 D25 0.29512 -0.00042 0.00000 -0.02054 -0.02052 0.27460 D26 1.96115 -0.00083 0.00000 0.00104 0.00104 1.96219 D27 -0.01286 0.00020 0.00000 0.00113 0.00113 -0.01173 D28 3.13233 0.00018 0.00000 0.00073 0.00073 3.13306 D29 3.10857 -0.00008 0.00000 0.00317 0.00317 3.11174 D30 -0.02943 -0.00011 0.00000 0.00277 0.00277 -0.02666 D31 -0.50240 0.00001 0.00000 -0.00885 -0.00884 -0.51124 D32 2.79963 -0.00045 0.00000 -0.01045 -0.01044 2.78919 D33 2.89906 0.00078 0.00000 0.01725 0.01726 2.91632 D34 -0.08210 0.00033 0.00000 0.01566 0.01566 -0.06644 D35 1.15033 0.00191 0.00000 0.00157 0.00157 1.15190 D36 -1.83083 0.00145 0.00000 -0.00003 -0.00003 -1.83085 D37 1.20544 0.00034 0.00000 -0.00982 -0.00988 1.19557 D38 -0.89113 0.00057 0.00000 -0.00861 -0.00862 -0.89975 D39 -3.02752 0.00030 0.00000 -0.01053 -0.01047 -3.03799 D40 1.84801 0.00061 0.00000 0.00980 0.00980 1.85782 Item Value Threshold Converged? Maximum Force 0.005194 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.022616 0.001800 NO RMS Displacement 0.005073 0.001200 NO Predicted change in Energy= 1.042437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537456 -0.415835 1.739803 2 6 0 0.190727 0.796723 1.160616 3 6 0 -1.048724 0.913964 0.364459 4 6 0 -1.553577 -0.360659 -0.213945 5 6 0 -0.687075 -1.549559 0.012926 6 6 0 0.089877 -1.623843 1.161184 7 1 0 1.255117 -0.450402 2.562096 8 1 0 0.607500 1.726427 1.552669 9 1 0 -0.886516 -2.435184 -0.593212 10 1 0 0.469756 -2.574612 1.521597 11 6 0 -2.710288 -0.475531 -0.880340 12 6 0 -1.661875 2.094713 0.193464 13 1 0 -1.303158 3.018146 0.621782 14 1 0 -2.570386 2.220411 -0.375477 15 1 0 -3.387186 0.350645 -1.048176 16 1 0 -3.064315 -1.405030 -1.303299 17 16 0 1.419829 0.378288 -0.744838 18 8 0 0.675604 -0.819450 -1.164707 19 8 0 2.772490 0.476254 -0.292758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387795 0.000000 3 C 2.485136 1.477785 0.000000 4 C 2.862271 2.504306 1.487982 0.000000 5 C 2.401439 2.755497 2.514619 1.488549 0.000000 6 C 1.412236 2.422666 2.893380 2.487479 1.388405 7 H 1.091970 2.156940 3.463926 3.950091 3.387997 8 H 2.151560 1.091675 2.194314 3.485270 3.844322 9 H 3.398298 3.831656 3.487153 2.211892 1.091565 10 H 2.170833 3.402067 3.976796 3.465194 2.159880 11 C 4.173314 3.768291 2.498203 1.339872 2.458627 12 C 3.678461 2.460142 1.341403 2.491297 3.776711 13 H 4.053400 2.730706 2.135072 3.489623 4.649106 14 H 4.591610 3.465576 2.137701 2.778834 4.232067 15 H 4.874744 4.228381 2.789493 2.136356 3.468041 16 H 4.817855 4.638307 3.495963 2.135353 2.721140 17 S 2.753662 2.305762 2.758848 3.109508 2.954631 18 O 2.935672 2.873021 2.883813 2.466513 1.943393 19 O 3.150001 2.980017 3.901948 4.406982 4.020690 6 7 8 9 10 6 C 0.000000 7 H 2.167327 0.000000 8 H 3.412551 2.485344 0.000000 9 H 2.165531 4.299061 4.914865 0.000000 10 H 1.085434 2.492328 4.303356 2.516214 0.000000 11 C 3.650666 5.251232 4.666462 2.692364 4.504233 12 C 4.222887 4.538378 2.670793 4.662618 5.301923 13 H 4.876429 4.726565 2.487107 5.602553 5.935640 14 H 4.921038 5.513352 3.749763 4.955541 5.986117 15 H 4.568351 5.935210 4.961318 3.771098 5.480589 16 H 4.008800 5.874529 5.607566 2.511622 4.673073 17 S 3.067609 3.413161 2.784941 3.641132 3.841742 18 O 2.529801 3.789603 3.724280 2.318927 3.215462 19 O 3.704156 3.363228 3.107365 4.685624 4.231105 11 12 13 14 15 11 C 0.000000 12 C 2.976303 0.000000 13 H 4.054894 1.079288 0.000000 14 H 2.746373 1.079298 1.799103 0.000000 15 H 1.081169 2.749570 3.774585 2.148421 0.000000 16 H 1.080832 4.056518 5.135377 3.774738 1.803255 17 S 4.219625 3.650127 4.031273 4.410404 4.816656 18 O 3.415173 3.975020 4.672706 4.516645 4.229534 19 O 5.595713 4.745463 4.889632 5.620965 6.207096 16 17 18 19 16 H 0.000000 17 S 4.857948 0.000000 18 O 3.788021 1.471305 0.000000 19 O 6.215200 1.429568 2.614589 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 0.573125 -0.373336 1.730176 2 6 0 0.205002 0.823381 1.131571 3 6 0 -1.051910 0.913857 0.359667 4 6 0 -1.559236 -0.377020 -0.179173 5 6 0 -0.679124 -1.554323 0.055646 6 6 0 0.122549 -1.597215 1.188407 7 1 0 1.308308 -0.384281 2.537508 8 1 0 0.622933 1.764614 1.493743 9 1 0 -0.884654 -2.454764 -0.526141 10 1 0 0.517189 -2.536905 1.561783 11 6 0 -2.728917 -0.515083 -0.817956 12 6 0 -1.677490 2.086070 0.175464 13 1 0 -1.316782 3.021437 0.575265 14 1 0 -2.598791 2.192468 -0.376595 15 1 0 -3.415469 0.302273 -0.989712 16 1 0 -3.084775 -1.456361 -1.212365 17 16 0 1.396550 0.370902 -0.789891 18 8 0 0.652692 -0.841243 -1.166874 19 8 0 2.757713 0.488632 -0.369131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5580246 0.9426193 0.8594810 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 347.7749021943 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002514 0.000057 -0.001642 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644104453141E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023896 -0.000100692 0.000066315 2 6 0.000016679 0.000030196 -0.000106774 3 6 -0.000063368 0.000003829 0.000022929 4 6 0.000019759 0.000003377 0.000013626 5 6 -0.000131566 -0.000065400 0.000050623 6 6 0.000057664 0.000039274 0.000025692 7 1 -0.000010706 0.000001142 0.000015134 8 1 -0.000018621 0.000011189 0.000039505 9 1 0.000017218 0.000005521 -0.000012480 10 1 -0.000018015 -0.000005876 0.000013766 11 6 -0.000012777 -0.000013184 0.000014263 12 6 0.000006441 0.000006071 0.000006832 13 1 -0.000000877 0.000001081 0.000000876 14 1 0.000000261 0.000002994 -0.000004329 15 1 -0.000001685 0.000001319 -0.000003788 16 1 -0.000000987 -0.000000606 0.000000479 17 16 0.000077430 0.000072566 -0.000096758 18 8 0.000026368 0.000013310 -0.000059961 19 8 0.000060679 -0.000006113 0.000014050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131566 RMS 0.000040965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407253 RMS 0.000059292 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06221 0.00222 0.00887 0.01071 0.01210 Eigenvalues --- 0.01685 0.01865 0.01911 0.01978 0.02029 Eigenvalues --- 0.02461 0.02897 0.04314 0.04418 0.04649 Eigenvalues --- 0.05380 0.07103 0.07944 0.08528 0.08580 Eigenvalues --- 0.08884 0.10205 0.10498 0.10697 0.10807 Eigenvalues --- 0.10950 0.13916 0.14540 0.14859 0.15686 Eigenvalues --- 0.17967 0.20841 0.26007 0.26381 0.26854 Eigenvalues --- 0.26938 0.27270 0.27948 0.27968 0.28103 Eigenvalues --- 0.33466 0.36983 0.38078 0.39132 0.45944 Eigenvalues --- 0.50276 0.57534 0.62112 0.75485 0.76687 Eigenvalues --- 0.79772 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D3 1 0.79189 -0.19356 0.18766 -0.18622 -0.16225 D31 D21 D10 R2 D32 1 0.16101 -0.15149 0.15018 0.14335 0.14054 RFO step: Lambda0=2.938275203D-07 Lambda=-1.15476359D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169238 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62255 0.00008 0.00000 0.00044 0.00044 2.62299 R2 2.66874 -0.00004 0.00000 -0.00031 -0.00031 2.66843 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R4 2.79261 0.00001 0.00000 0.00009 0.00009 2.79270 R5 2.06297 0.00002 0.00000 0.00007 0.00007 2.06303 R6 2.81188 -0.00001 0.00000 -0.00003 -0.00003 2.81185 R7 2.53488 0.00001 0.00000 -0.00002 -0.00002 2.53487 R8 2.81295 0.00000 0.00000 -0.00003 -0.00004 2.81291 R9 2.53199 0.00001 0.00000 0.00000 0.00000 2.53199 R10 2.62370 0.00004 0.00000 0.00023 0.00023 2.62393 R11 2.06276 0.00000 0.00000 -0.00005 -0.00005 2.06271 R12 3.67248 0.00023 0.00000 0.00052 0.00052 3.67300 R13 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R14 2.04311 0.00000 0.00000 0.00001 0.00001 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78036 0.00010 0.00000 0.00036 0.00036 2.78072 R19 2.70149 0.00006 0.00000 0.00022 0.00022 2.70172 A1 2.09117 -0.00001 0.00000 -0.00016 -0.00016 2.09100 A2 2.10149 0.00001 0.00000 -0.00007 -0.00007 2.10142 A3 2.08260 0.00001 0.00000 0.00021 0.00021 2.08281 A4 2.09868 0.00000 0.00000 -0.00034 -0.00034 2.09834 A5 2.09305 -0.00001 0.00000 -0.00035 -0.00035 2.09270 A6 2.03322 0.00000 0.00000 -0.00012 -0.00012 2.03310 A7 2.01090 -0.00002 0.00000 -0.00018 -0.00018 2.01072 A8 2.11986 -0.00001 0.00000 0.00006 0.00006 2.11992 A9 2.15242 0.00002 0.00000 0.00012 0.00012 2.15254 A10 2.01244 0.00003 0.00000 -0.00007 -0.00007 2.01237 A11 2.16479 0.00000 0.00000 0.00011 0.00011 2.16490 A12 2.10582 -0.00003 0.00000 -0.00005 -0.00005 2.10577 A13 2.08809 -0.00003 0.00000 -0.00042 -0.00042 2.08768 A14 2.04544 0.00000 0.00000 0.00025 0.00025 2.04568 A15 1.58655 0.00006 0.00000 0.00019 0.00019 1.58673 A16 2.11540 0.00001 0.00000 0.00017 0.00017 2.11557 A17 1.70003 0.00007 0.00000 0.00026 0.00026 1.70029 A18 1.66738 -0.00009 0.00000 -0.00043 -0.00043 1.66695 A19 2.06058 0.00001 0.00000 -0.00007 -0.00007 2.06051 A20 2.09705 0.00000 0.00000 0.00020 0.00020 2.09725 A21 2.11452 -0.00001 0.00000 -0.00004 -0.00004 2.11448 A22 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15577 A23 2.15452 0.00000 0.00000 0.00002 0.00002 2.15453 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15389 0.00000 0.00000 0.00002 0.00002 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97069 0.00000 0.00000 -0.00002 -0.00002 1.97068 A28 2.24547 -0.00003 0.00000 -0.00063 -0.00063 2.24485 A29 2.08012 0.00041 0.00000 0.00068 0.00068 2.08080 D1 0.46740 0.00002 0.00000 0.00193 0.00193 0.46933 D2 -3.04664 -0.00002 0.00000 -0.00060 -0.00060 -3.04724 D3 -2.81009 0.00004 0.00000 0.00176 0.00176 -2.80833 D4 -0.04095 -0.00001 0.00000 -0.00077 -0.00077 -0.04172 D5 0.00531 0.00000 0.00000 -0.00117 -0.00117 0.00414 D6 2.98971 0.00003 0.00000 -0.00054 -0.00054 2.98917 D7 -3.00186 -0.00002 0.00000 -0.00098 -0.00098 -3.00284 D8 -0.01745 0.00002 0.00000 -0.00035 -0.00035 -0.01781 D9 -0.41235 -0.00001 0.00000 -0.00060 -0.00060 -0.41295 D10 2.72412 -0.00002 0.00000 -0.00048 -0.00048 2.72364 D11 3.08938 0.00003 0.00000 0.00188 0.00188 3.09126 D12 -0.05733 0.00002 0.00000 0.00201 0.00201 -0.05533 D13 -0.07170 -0.00001 0.00000 -0.00124 -0.00124 -0.07294 D14 3.05265 -0.00003 0.00000 -0.00188 -0.00188 3.05077 D15 3.07512 0.00000 0.00000 -0.00137 -0.00137 3.07375 D16 -0.08372 -0.00002 0.00000 -0.00201 -0.00201 -0.08573 D17 -0.00718 0.00000 0.00000 -0.00019 -0.00019 -0.00737 D18 -3.13541 0.00000 0.00000 -0.00026 -0.00026 -3.13567 D19 3.12887 -0.00001 0.00000 -0.00005 -0.00005 3.12881 D20 0.00064 -0.00001 0.00000 -0.00013 -0.00013 0.00051 D21 0.53269 0.00003 0.00000 0.00202 0.00202 0.53471 D22 -2.88360 -0.00002 0.00000 0.00202 0.00202 -2.88158 D23 -1.19601 -0.00009 0.00000 0.00165 0.00165 -1.19437 D24 -2.59229 0.00004 0.00000 0.00263 0.00263 -2.58966 D25 0.27460 0.00000 0.00000 0.00263 0.00263 0.27724 D26 1.96219 -0.00007 0.00000 0.00226 0.00226 1.96445 D27 -0.01173 0.00001 0.00000 0.00033 0.00033 -0.01140 D28 3.13306 0.00001 0.00000 0.00025 0.00025 3.13331 D29 3.11174 -0.00001 0.00000 -0.00034 -0.00034 3.11140 D30 -0.02666 -0.00001 0.00000 -0.00042 -0.00042 -0.02708 D31 -0.51124 -0.00001 0.00000 -0.00079 -0.00079 -0.51203 D32 2.78919 -0.00005 0.00000 -0.00144 -0.00144 2.78775 D33 2.91632 0.00003 0.00000 -0.00080 -0.00080 2.91551 D34 -0.06644 0.00000 0.00000 -0.00145 -0.00145 -0.06789 D35 1.15190 0.00010 0.00000 -0.00050 -0.00050 1.15141 D36 -1.83085 0.00006 0.00000 -0.00115 -0.00115 -1.83200 D37 1.19557 0.00002 0.00000 0.00137 0.00137 1.19694 D38 -0.89975 0.00003 0.00000 0.00174 0.00174 -0.89801 D39 -3.03799 0.00002 0.00000 0.00161 0.00161 -3.03638 D40 1.85782 0.00001 0.00000 -0.00205 -0.00205 1.85577 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005546 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-4.304682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536757 -0.416093 1.739689 2 6 0 0.190991 0.796629 1.159713 3 6 0 -1.048608 0.914027 0.363725 4 6 0 -1.553745 -0.360721 -0.214114 5 6 0 -0.686521 -1.549273 0.011693 6 6 0 0.089884 -1.623872 1.160444 7 1 0 1.253273 -0.450563 2.562980 8 1 0 0.607028 1.726218 1.552917 9 1 0 -0.884897 -2.434423 -0.595441 10 1 0 0.469276 -2.574803 1.520962 11 6 0 -2.711539 -0.476227 -0.878512 12 6 0 -1.661407 2.094893 0.192354 13 1 0 -1.302420 3.018366 0.620353 14 1 0 -2.569857 2.220685 -0.376665 15 1 0 -3.389140 0.349604 -1.045241 16 1 0 -3.065804 -1.405913 -1.300859 17 16 0 1.421603 0.379495 -0.744145 18 8 0 0.676218 -0.817340 -1.165194 19 8 0 2.774161 0.474775 -0.290813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388028 0.000000 3 C 2.485131 1.477831 0.000000 4 C 2.861925 2.504190 1.487966 0.000000 5 C 2.401349 2.755220 2.514533 1.488530 0.000000 6 C 1.412073 2.422612 2.893416 2.487263 1.388524 7 H 1.091967 2.157103 3.463739 3.949643 3.388072 8 H 2.151585 1.091711 2.194303 3.485206 3.844149 9 H 3.398174 3.831161 3.486963 2.212014 1.091537 10 H 2.170812 3.402132 3.976820 3.464861 2.159971 11 C 4.172532 3.768183 2.498259 1.339870 2.458574 12 C 3.678481 2.460213 1.341393 2.491354 3.776637 13 H 4.053517 2.730806 2.135070 3.489660 4.648992 14 H 4.591580 3.465642 2.137693 2.778950 4.232063 15 H 4.873889 4.228355 2.789597 2.136354 3.467995 16 H 4.816963 4.638138 3.496004 2.135360 2.721090 17 S 2.754151 2.305012 2.759536 3.111519 2.955609 18 O 2.935778 2.871504 2.882750 2.466939 1.943668 19 O 3.150010 2.979997 3.903194 4.408482 4.020523 6 7 8 9 10 6 C 0.000000 7 H 2.167311 0.000000 8 H 3.412415 2.485204 0.000000 9 H 2.165715 4.299196 4.914490 0.000000 10 H 1.085440 2.492558 4.303345 2.516476 0.000000 11 C 3.649987 5.250168 4.666423 2.692820 4.503230 12 C 4.222965 4.538124 2.670740 4.662434 5.301987 13 H 4.876534 4.726398 2.487029 5.602266 5.935785 14 H 4.921133 5.513022 3.749718 4.955500 5.986153 15 H 4.567632 5.933930 4.961336 3.771519 5.479501 16 H 4.007978 5.873362 5.607494 2.512331 4.671806 17 S 3.068292 3.413856 2.784545 3.641454 3.842592 18 O 2.530390 3.790356 3.723252 2.318761 3.216665 19 O 3.703486 3.363553 3.108363 4.684542 4.230242 11 12 13 14 15 11 C 0.000000 12 C 2.976607 0.000000 13 H 4.055169 1.079285 0.000000 14 H 2.746864 1.079300 1.799093 0.000000 15 H 1.081175 2.750043 3.775036 2.149224 0.000000 16 H 1.080832 4.056805 5.135643 3.775224 1.803255 17 S 4.222935 3.650284 4.030607 4.410983 4.820249 18 O 3.416934 3.973478 4.670742 4.515349 4.231227 19 O 5.598455 4.746841 4.890664 5.622642 6.210565 16 17 18 19 16 H 0.000000 17 S 4.861526 0.000000 18 O 3.790456 1.471494 0.000000 19 O 6.217908 1.429686 2.614473 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 0.571827 -0.375418 1.729751 2 6 0 0.205125 0.822070 1.131274 3 6 0 -1.051893 0.913812 0.359606 4 6 0 -1.559999 -0.376553 -0.179681 5 6 0 -0.679658 -1.554059 0.053127 6 6 0 0.121460 -1.598470 1.186369 7 1 0 1.305877 -0.387181 2.538097 8 1 0 0.622717 1.762756 1.495360 9 1 0 -0.884501 -2.453499 -0.530398 10 1 0 0.515241 -2.538774 1.559124 11 6 0 -2.730767 -0.514247 -0.816544 12 6 0 -1.676663 2.086529 0.175940 13 1 0 -1.315325 3.021473 0.576154 14 1 0 -2.597862 2.193820 -0.376120 15 1 0 -3.417672 0.303192 -0.986530 16 1 0 -3.087221 -1.455247 -1.211077 17 16 0 1.398036 0.371980 -0.789003 18 8 0 0.652510 -0.838704 -1.168119 19 8 0 2.759188 0.486179 -0.366833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588809 0.9422083 0.8589943 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 347.7635355330 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000486 0.000120 0.000206 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) = 0.644061718094E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002475 -0.000012603 0.000003550 2 6 0.000002254 0.000007681 -0.000002086 3 6 -0.000000987 -0.000001179 -0.000004355 4 6 0.000002166 0.000001900 -0.000001971 5 6 -0.000010379 0.000001817 -0.000002718 6 6 0.000014379 0.000003397 0.000001922 7 1 -0.000001345 -0.000000284 0.000000917 8 1 -0.000000515 0.000001383 0.000002051 9 1 0.000002178 -0.000000043 -0.000002066 10 1 -0.000001546 -0.000000243 0.000001746 11 6 -0.000000503 -0.000000816 -0.000000045 12 6 0.000001238 0.000001078 -0.000000063 13 1 0.000000041 0.000000128 -0.000000057 14 1 -0.000000113 0.000000294 -0.000000339 15 1 -0.000000278 -0.000000076 -0.000000170 16 1 0.000000112 0.000000115 -0.000000176 17 16 -0.000002206 0.000007712 0.000002593 18 8 -0.000006860 -0.000010981 0.000000183 19 8 -0.000000111 0.000000721 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014379 RMS 0.000003947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014812 RMS 0.000003319 Search for a saddle point. Step number 14 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06080 0.00151 0.00913 0.01070 0.01202 Eigenvalues --- 0.01679 0.01857 0.01904 0.01959 0.02021 Eigenvalues --- 0.02448 0.02893 0.04326 0.04417 0.04650 Eigenvalues --- 0.05474 0.07099 0.07954 0.08528 0.08583 Eigenvalues --- 0.08939 0.10207 0.10497 0.10697 0.10807 Eigenvalues --- 0.10948 0.13921 0.14554 0.14858 0.15692 Eigenvalues --- 0.17979 0.21055 0.26008 0.26384 0.26854 Eigenvalues --- 0.26938 0.27269 0.27948 0.27973 0.28103 Eigenvalues --- 0.34050 0.36980 0.38112 0.39147 0.45951 Eigenvalues --- 0.50315 0.57535 0.62361 0.75493 0.76725 Eigenvalues --- 0.80240 Eigenvectors required to have negative eigenvalues: R12 D1 R18 D9 D31 1 0.79222 -0.19310 -0.18419 0.18303 0.16355 D3 D21 R2 D10 D32 1 -0.16104 -0.15833 0.14165 0.14149 0.14076 RFO step: Lambda0=1.683477496D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025318 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 -0.00001 -0.00001 2.62298 R2 2.66843 0.00000 0.00000 0.00001 0.00001 2.66844 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 0.00001 0.00000 0.00000 0.00000 2.79270 R5 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62393 0.00001 0.00000 0.00000 0.00000 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67300 -0.00001 0.00000 0.00003 0.00003 3.67303 R13 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78072 0.00001 0.00000 -0.00001 -0.00001 2.78071 R19 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70170 A1 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 -0.00001 -0.00001 2.08280 A4 2.09834 0.00000 0.00000 0.00005 0.00005 2.09839 A5 2.09270 0.00000 0.00000 0.00000 0.00000 2.09269 A6 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A8 2.11992 0.00000 0.00000 0.00000 0.00000 2.11991 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.16490 0.00000 0.00000 0.00000 0.00000 2.16490 A12 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A13 2.08768 0.00000 0.00000 0.00001 0.00001 2.08769 A14 2.04568 0.00000 0.00000 0.00001 0.00001 2.04569 A15 1.58673 -0.00001 0.00000 0.00001 0.00001 1.58675 A16 2.11557 0.00000 0.00000 0.00001 0.00001 2.11557 A17 1.70029 0.00000 0.00000 -0.00004 -0.00004 1.70025 A18 1.66695 0.00000 0.00000 -0.00006 -0.00006 1.66689 A19 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A22 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24485 0.00000 0.00000 0.00004 0.00004 2.24488 A29 2.08080 -0.00001 0.00000 -0.00002 -0.00002 2.08078 D1 0.46933 0.00000 0.00000 -0.00012 -0.00012 0.46921 D2 -3.04724 0.00000 0.00000 0.00001 0.00001 -3.04723 D3 -2.80833 0.00000 0.00000 -0.00008 -0.00008 -2.80842 D4 -0.04172 0.00000 0.00000 0.00004 0.00004 -0.04167 D5 0.00414 0.00000 0.00000 -0.00011 -0.00011 0.00403 D6 2.98917 0.00000 0.00000 0.00002 0.00002 2.98919 D7 -3.00284 0.00000 0.00000 -0.00014 -0.00014 -3.00298 D8 -0.01781 0.00000 0.00000 -0.00002 -0.00002 -0.01783 D9 -0.41295 0.00000 0.00000 0.00032 0.00032 -0.41263 D10 2.72364 0.00000 0.00000 0.00039 0.00039 2.72403 D11 3.09126 0.00000 0.00000 0.00020 0.00020 3.09147 D12 -0.05533 0.00000 0.00000 0.00027 0.00027 -0.05506 D13 -0.07294 0.00000 0.00000 -0.00030 -0.00030 -0.07324 D14 3.05077 0.00000 0.00000 -0.00037 -0.00037 3.05040 D15 3.07375 0.00000 0.00000 -0.00036 -0.00036 3.07339 D16 -0.08573 0.00000 0.00000 -0.00044 -0.00044 -0.08616 D17 -0.00737 0.00000 0.00000 -0.00006 -0.00006 -0.00742 D18 -3.13567 0.00000 0.00000 -0.00005 -0.00005 -3.13572 D19 3.12881 0.00000 0.00000 0.00002 0.00002 3.12883 D20 0.00051 0.00000 0.00000 0.00002 0.00002 0.00053 D21 0.53471 0.00000 0.00000 0.00009 0.00009 0.53480 D22 -2.88158 0.00000 0.00000 0.00018 0.00018 -2.88140 D23 -1.19437 0.00000 0.00000 0.00013 0.00013 -1.19424 D24 -2.58966 0.00000 0.00000 0.00016 0.00016 -2.58950 D25 0.27724 0.00000 0.00000 0.00025 0.00025 0.27749 D26 1.96445 0.00000 0.00000 0.00020 0.00020 1.96465 D27 -0.01140 0.00000 0.00000 0.00002 0.00002 -0.01138 D28 3.13331 0.00000 0.00000 0.00001 0.00001 3.13333 D29 3.11140 0.00000 0.00000 -0.00006 -0.00006 3.11134 D30 -0.02708 0.00000 0.00000 -0.00006 -0.00006 -0.02714 D31 -0.51203 0.00000 0.00000 0.00013 0.00013 -0.51190 D32 2.78775 0.00000 0.00000 0.00000 0.00000 2.78775 D33 2.91551 0.00000 0.00000 0.00003 0.00003 2.91554 D34 -0.06789 0.00000 0.00000 -0.00010 -0.00010 -0.06799 D35 1.15141 0.00000 0.00000 0.00012 0.00012 1.15153 D36 -1.83200 -0.00001 0.00000 -0.00001 -0.00001 -1.83201 D37 1.19694 0.00000 0.00000 -0.00013 -0.00013 1.19681 D38 -0.89801 -0.00001 0.00000 -0.00014 -0.00014 -0.89815 D39 -3.03638 0.00000 0.00000 -0.00013 -0.00013 -3.03650 D40 1.85577 0.00000 0.00000 0.00014 0.00014 1.85591 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.781196D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9437 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0808 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8058 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4024 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.226 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9027 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2057 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.4623 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.3314 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3002 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0398 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6519 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.615 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2091 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.9132 -DE/DX = 0.0 ! ! A16 A(6,5,9) 121.2132 -DE/DX = 0.0 ! ! A17 A(6,5,18) 97.4196 -DE/DX = 0.0 ! ! A18 A(9,5,18) 95.509 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0587 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.1635 -DE/DX = 0.0 ! ! A21 A(5,6,10) 121.151 -DE/DX = 0.0 ! ! A22 A(4,11,15) 123.5168 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.4458 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0373 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.4099 -DE/DX = 0.0 ! ! A26 A(3,12,14) 123.6748 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9115 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6203 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.221 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8905 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.594 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -160.9057 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -2.3903 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2372 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 171.2668 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.05 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.0203 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6605 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 156.0532 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 177.1164 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -3.1699 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1794 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.796 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 176.1129 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -4.9117 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -0.4222 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) -179.6607 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) 179.2677 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) 0.0293 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6365 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -165.1025 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -68.4322 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3765 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 15.8844 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 112.5548 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -0.6533 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 179.5255 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 178.2699 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -1.5513 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3372 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 159.7261 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.0467 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.8901 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 65.9709 -DE/DX = 0.0 ! ! D36 D(18,5,6,10) -104.9659 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 68.5796 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -51.4522 -DE/DX = 0.0 ! ! D39 D(9,5,18,17) -173.9715 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 106.3276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536757 -0.416093 1.739689 2 6 0 0.190991 0.796629 1.159713 3 6 0 -1.048608 0.914027 0.363725 4 6 0 -1.553745 -0.360721 -0.214114 5 6 0 -0.686521 -1.549273 0.011693 6 6 0 0.089884 -1.623872 1.160444 7 1 0 1.253273 -0.450563 2.562980 8 1 0 0.607028 1.726218 1.552917 9 1 0 -0.884897 -2.434423 -0.595441 10 1 0 0.469276 -2.574803 1.520962 11 6 0 -2.711539 -0.476227 -0.878512 12 6 0 -1.661407 2.094893 0.192354 13 1 0 -1.302420 3.018366 0.620353 14 1 0 -2.569857 2.220685 -0.376665 15 1 0 -3.389140 0.349604 -1.045241 16 1 0 -3.065804 -1.405913 -1.300859 17 16 0 1.421603 0.379495 -0.744145 18 8 0 0.676218 -0.817340 -1.165194 19 8 0 2.774161 0.474775 -0.290813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388028 0.000000 3 C 2.485131 1.477831 0.000000 4 C 2.861925 2.504190 1.487966 0.000000 5 C 2.401349 2.755220 2.514533 1.488530 0.000000 6 C 1.412073 2.422612 2.893416 2.487263 1.388524 7 H 1.091967 2.157103 3.463739 3.949643 3.388072 8 H 2.151585 1.091711 2.194303 3.485206 3.844149 9 H 3.398174 3.831161 3.486963 2.212014 1.091537 10 H 2.170812 3.402132 3.976820 3.464861 2.159971 11 C 4.172532 3.768183 2.498259 1.339870 2.458574 12 C 3.678481 2.460213 1.341393 2.491354 3.776637 13 H 4.053517 2.730806 2.135070 3.489660 4.648992 14 H 4.591580 3.465642 2.137693 2.778950 4.232063 15 H 4.873889 4.228355 2.789597 2.136354 3.467995 16 H 4.816963 4.638138 3.496004 2.135360 2.721090 17 S 2.754151 2.305012 2.759536 3.111519 2.955609 18 O 2.935778 2.871504 2.882750 2.466939 1.943668 19 O 3.150010 2.979997 3.903194 4.408482 4.020523 6 7 8 9 10 6 C 0.000000 7 H 2.167311 0.000000 8 H 3.412415 2.485204 0.000000 9 H 2.165715 4.299196 4.914490 0.000000 10 H 1.085440 2.492558 4.303345 2.516476 0.000000 11 C 3.649987 5.250168 4.666423 2.692820 4.503230 12 C 4.222965 4.538124 2.670740 4.662434 5.301987 13 H 4.876534 4.726398 2.487029 5.602266 5.935785 14 H 4.921133 5.513022 3.749718 4.955500 5.986153 15 H 4.567632 5.933930 4.961336 3.771519 5.479501 16 H 4.007978 5.873362 5.607494 2.512331 4.671806 17 S 3.068292 3.413856 2.784545 3.641454 3.842592 18 O 2.530390 3.790356 3.723252 2.318761 3.216665 19 O 3.703486 3.363553 3.108363 4.684542 4.230242 11 12 13 14 15 11 C 0.000000 12 C 2.976607 0.000000 13 H 4.055169 1.079285 0.000000 14 H 2.746864 1.079300 1.799093 0.000000 15 H 1.081175 2.750043 3.775036 2.149224 0.000000 16 H 1.080832 4.056805 5.135643 3.775224 1.803255 17 S 4.222935 3.650284 4.030607 4.410983 4.820249 18 O 3.416934 3.973478 4.670742 4.515349 4.231227 19 O 5.598455 4.746841 4.890664 5.622642 6.210565 16 17 18 19 16 H 0.000000 17 S 4.861526 0.000000 18 O 3.790456 1.471494 0.000000 19 O 6.217908 1.429686 2.614473 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 0.571827 -0.375418 1.729751 2 6 0 0.205125 0.822070 1.131274 3 6 0 -1.051893 0.913812 0.359606 4 6 0 -1.559999 -0.376553 -0.179681 5 6 0 -0.679658 -1.554059 0.053127 6 6 0 0.121460 -1.598470 1.186369 7 1 0 1.305877 -0.387181 2.538097 8 1 0 0.622717 1.762756 1.495360 9 1 0 -0.884501 -2.453499 -0.530398 10 1 0 0.515241 -2.538774 1.559124 11 6 0 -2.730767 -0.514247 -0.816544 12 6 0 -1.676663 2.086529 0.175940 13 1 0 -1.315325 3.021473 0.576154 14 1 0 -2.597862 2.193820 -0.376120 15 1 0 -3.417672 0.303192 -0.986530 16 1 0 -3.087221 -1.455247 -1.211077 17 16 0 1.398036 0.371980 -0.789003 18 8 0 0.652510 -0.838704 -1.168119 19 8 0 2.759188 0.486179 -0.366833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588809 0.9422083 0.8589943 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996842 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349695 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008094 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877114 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353775 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 H 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 C 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 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828590 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854868 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827417 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327583 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400773 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838674 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841808 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810141 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624157 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 H 0.000000 11 C 0.000000 12 C 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 6.628699 Mulliken charges: 1 1 C 0.003158 2 C -0.349695 3 C 0.099441 4 C -0.008094 5 C 0.122886 6 C -0.353775 7 H 0.146562 8 H 0.171410 9 H 0.145132 10 H 0.172583 11 C -0.327583 12 C -0.400773 13 H 0.161326 14 H 0.161896 15 H 0.160330 16 H 0.158192 17 S 1.189859 18 O -0.624157 19 O -0.628699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149720 2 C -0.178285 3 C 0.099441 4 C -0.008094 5 C 0.268018 6 C -0.181193 11 C -0.009060 12 C -0.077551 17 S 1.189859 18 O -0.624157 19 O -0.628699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3390 Z= 0.0811 Tot= 2.4972 N-N= 3.477635355330D+02 E-N=-6.237547156419D+02 KE=-3.449012189517D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.5367574303,-0.4160930755,1.7 396888497|C,0.1909909701,0.7966294979,1.1597125237|C,-1.0486076785,0.9 140265879,0.363724846|C,-1.5537453086,-0.360720953,-0.2141143794|C,-0. 6865210527,-1.5492727674,0.0116925834|C,0.0898844208,-1.6238720412,1.1 604437228|H,1.2532729198,-0.4505634309,2.5629803678|H,0.6070281668,1.7 262182971,1.5529171833|H,-0.884896757,-2.4344226401,-0.5954406744|H,0. 469276428,-2.5748027606,1.5209619543|C,-2.7115387097,-0.4762271659,-0. 8785123237|C,-1.6614068432,2.0948928546,0.1923543144|H,-1.3024200891,3 .0183661456,0.6203527774|H,-2.5698570599,2.220685183,-0.3766649048|H,- 3.3891399673,0.3496040856,-1.045240913|H,-3.0658042905,-1.4059133494,- 1.300859423|S,1.4216030142,0.3794954774,-0.744145468|O,0.6762179653,-0 .81734008,-1.1651938732|O,2.7741614414,0.4747751347,-0.2908131632||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=7.669e-009|RMSF=3.94 7e-006|Dipole=-0.9724129,0.1396571,0.014142|PG=C01 [X(C8H8O2S1)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:40:54 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=2,8=2,9=2,10=2,18=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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5367574303,-0.4160930755,1.7396888497 C,0,0.1909909701,0.7966294979,1.1597125237 C,0,-1.0486076785,0.9140265879,0.363724846 C,0,-1.5537453086,-0.360720953,-0.2141143794 C,0,-0.6865210527,-1.5492727674,0.0116925834 C,0,0.0898844208,-1.6238720412,1.1604437228 H,0,1.2532729198,-0.4505634309,2.5629803678 H,0,0.6070281668,1.7262182971,1.5529171833 H,0,-0.884896757,-2.4344226401,-0.5954406744 H,0,0.469276428,-2.5748027606,1.5209619543 C,0,-2.7115387097,-0.4762271659,-0.8785123237 C,0,-1.6614068432,2.0948928546,0.1923543144 H,0,-1.3024200891,3.0183661456,0.6203527774 H,0,-2.5698570599,2.220685183,-0.3766649048 H,0,-3.3891399673,0.3496040856,-1.045240913 H,0,-3.0658042905,-1.4059133494,-1.300859423 S,0,1.4216030142,0.3794954774,-0.744145468 O,0,0.6762179653,-0.81734008,-1.1651938732 O,0,2.7741614414,0.4747751347,-0.2908131632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,18) 1.9437 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8058 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4024 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3362 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.226 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9027 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4879 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2057 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.4623 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.3314 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3002 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0398 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6519 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.615 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.2091 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 90.9132 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.2132 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 97.4196 calculate D2E/DX2 analytically ! ! A18 A(9,5,18) 95.509 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0587 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.1635 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.151 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 123.5168 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.4458 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0373 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 123.4099 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 123.6748 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9115 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6203 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.221 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.8905 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.594 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -160.9057 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.3903 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2372 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 171.2668 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.05 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.0203 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.6605 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 156.0532 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 177.1164 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -3.1699 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.1794 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.796 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 176.1129 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -4.9117 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -0.4222 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) -179.6607 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) 179.2677 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) 0.0293 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.6365 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -165.1025 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -68.4322 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -148.3765 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 15.8844 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 112.5548 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -0.6533 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 179.5255 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 178.2699 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -1.5513 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.3372 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 159.7261 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.0467 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.8901 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 65.9709 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,10) -104.9659 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 68.5796 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -51.4522 calculate D2E/DX2 analytically ! ! D39 D(9,5,18,17) -173.9715 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 106.3276 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 0.536757 -0.416093 1.739689 2 6 0 0.190991 0.796629 1.159713 3 6 0 -1.048608 0.914027 0.363725 4 6 0 -1.553745 -0.360721 -0.214114 5 6 0 -0.686521 -1.549273 0.011693 6 6 0 0.089884 -1.623872 1.160444 7 1 0 1.253273 -0.450563 2.562980 8 1 0 0.607028 1.726218 1.552917 9 1 0 -0.884897 -2.434423 -0.595441 10 1 0 0.469276 -2.574803 1.520962 11 6 0 -2.711539 -0.476227 -0.878512 12 6 0 -1.661407 2.094893 0.192354 13 1 0 -1.302420 3.018366 0.620353 14 1 0 -2.569857 2.220685 -0.376665 15 1 0 -3.389140 0.349604 -1.045241 16 1 0 -3.065804 -1.405913 -1.300859 17 16 0 1.421603 0.379495 -0.744145 18 8 0 0.676218 -0.817340 -1.165194 19 8 0 2.774161 0.474775 -0.290813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388028 0.000000 3 C 2.485131 1.477831 0.000000 4 C 2.861925 2.504190 1.487966 0.000000 5 C 2.401349 2.755220 2.514533 1.488530 0.000000 6 C 1.412073 2.422612 2.893416 2.487263 1.388524 7 H 1.091967 2.157103 3.463739 3.949643 3.388072 8 H 2.151585 1.091711 2.194303 3.485206 3.844149 9 H 3.398174 3.831161 3.486963 2.212014 1.091537 10 H 2.170812 3.402132 3.976820 3.464861 2.159971 11 C 4.172532 3.768183 2.498259 1.339870 2.458574 12 C 3.678481 2.460213 1.341393 2.491354 3.776637 13 H 4.053517 2.730806 2.135070 3.489660 4.648992 14 H 4.591580 3.465642 2.137693 2.778950 4.232063 15 H 4.873889 4.228355 2.789597 2.136354 3.467995 16 H 4.816963 4.638138 3.496004 2.135360 2.721090 17 S 2.754151 2.305012 2.759536 3.111519 2.955609 18 O 2.935778 2.871504 2.882750 2.466939 1.943668 19 O 3.150010 2.979997 3.903194 4.408482 4.020523 6 7 8 9 10 6 C 0.000000 7 H 2.167311 0.000000 8 H 3.412415 2.485204 0.000000 9 H 2.165715 4.299196 4.914490 0.000000 10 H 1.085440 2.492558 4.303345 2.516476 0.000000 11 C 3.649987 5.250168 4.666423 2.692820 4.503230 12 C 4.222965 4.538124 2.670740 4.662434 5.301987 13 H 4.876534 4.726398 2.487029 5.602266 5.935785 14 H 4.921133 5.513022 3.749718 4.955500 5.986153 15 H 4.567632 5.933930 4.961336 3.771519 5.479501 16 H 4.007978 5.873362 5.607494 2.512331 4.671806 17 S 3.068292 3.413856 2.784545 3.641454 3.842592 18 O 2.530390 3.790356 3.723252 2.318761 3.216665 19 O 3.703486 3.363553 3.108363 4.684542 4.230242 11 12 13 14 15 11 C 0.000000 12 C 2.976607 0.000000 13 H 4.055169 1.079285 0.000000 14 H 2.746864 1.079300 1.799093 0.000000 15 H 1.081175 2.750043 3.775036 2.149224 0.000000 16 H 1.080832 4.056805 5.135643 3.775224 1.803255 17 S 4.222935 3.650284 4.030607 4.410983 4.820249 18 O 3.416934 3.973478 4.670742 4.515349 4.231227 19 O 5.598455 4.746841 4.890664 5.622642 6.210565 16 17 18 19 16 H 0.000000 17 S 4.861526 0.000000 18 O 3.790456 1.471494 0.000000 19 O 6.217908 1.429686 2.614473 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 0.571827 -0.375418 1.729751 2 6 0 0.205125 0.822070 1.131274 3 6 0 -1.051893 0.913812 0.359606 4 6 0 -1.559999 -0.376553 -0.179681 5 6 0 -0.679658 -1.554059 0.053127 6 6 0 0.121460 -1.598470 1.186369 7 1 0 1.305877 -0.387181 2.538097 8 1 0 0.622717 1.762756 1.495360 9 1 0 -0.884501 -2.453499 -0.530398 10 1 0 0.515241 -2.538774 1.559124 11 6 0 -2.730767 -0.514247 -0.816544 12 6 0 -1.676663 2.086529 0.175940 13 1 0 -1.315325 3.021473 0.576154 14 1 0 -2.597862 2.193820 -0.376120 15 1 0 -3.417672 0.303192 -0.986530 16 1 0 -3.087221 -1.455247 -1.211077 17 16 0 1.398036 0.371980 -0.789003 18 8 0 0.652510 -0.838704 -1.168119 19 8 0 2.759188 0.486179 -0.366833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588809 0.9422083 0.8589943 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 347.7635355330 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_TS_1.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) = 0.644061717912E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-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 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996842 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349695 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008094 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877114 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353775 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 H 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 C 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 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828590 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854868 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827417 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327583 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400773 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838674 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841808 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810141 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624157 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 H 0.000000 11 C 0.000000 12 C 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 6.628699 Mulliken charges: 1 1 C 0.003158 2 C -0.349695 3 C 0.099441 4 C -0.008094 5 C 0.122886 6 C -0.353775 7 H 0.146562 8 H 0.171410 9 H 0.145132 10 H 0.172583 11 C -0.327583 12 C -0.400773 13 H 0.161326 14 H 0.161896 15 H 0.160330 16 H 0.158192 17 S 1.189859 18 O -0.624157 19 O -0.628699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149720 2 C -0.178285 3 C 0.099441 4 C -0.008094 5 C 0.268018 6 C -0.181193 11 C -0.009060 12 C -0.077551 17 S 1.189859 18 O -0.624157 19 O -0.628699 APT charges: 1 1 C 0.309527 2 C -0.612408 3 C 0.219185 4 C -0.023547 5 C 0.339120 6 C -0.744533 7 H 0.163255 8 H 0.185957 9 H 0.145197 10 H 0.217048 11 C -0.397924 12 C -0.519301 13 H 0.218238 14 H 0.170381 15 H 0.166713 16 H 0.215830 17 S 1.275794 18 O -0.566525 19 O -0.762034 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472782 2 C -0.426451 3 C 0.219185 4 C -0.023547 5 C 0.484317 6 C -0.527485 11 C -0.015382 12 C -0.130682 17 S 1.275794 18 O -0.566525 19 O -0.762034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3390 Z= 0.0811 Tot= 2.4972 N-N= 3.477635355330D+02 E-N=-6.237547156509D+02 KE=-3.449012189492D+01 Exact polarizability: 120.740 11.409 119.325 18.426 3.485 76.850 Approx polarizability: 95.248 15.575 98.092 20.915 3.371 65.973 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 --- -453.5863 -1.1095 -0.7683 -0.2746 0.3500 0.5589 Low frequencies --- 1.0809 57.3875 91.8969 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2534731 41.3768906 34.4229343 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 -- -453.5863 57.3875 91.8969 Red. masses -- 9.1990 3.7855 7.4138 Frc consts -- 1.1151 0.0073 0.0369 IR Inten -- 35.5321 0.1063 6.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 4 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 5 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 6 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 7 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 11 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 12 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 13 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 14 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 15 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 16 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.8002 175.8650 223.0128 Red. masses -- 6.3133 10.7372 5.6726 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2285 6.3268 16.5015 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 5 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 6 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 10 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 13 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 14 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 15 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 16 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7513 307.3471 329.3000 Red. masses -- 4.4658 12.7367 2.6947 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1914 57.5018 7.5240 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 4 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 7 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 13 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 14 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 15 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 16 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1483 402.0466 429.1241 Red. masses -- 11.7570 2.5725 3.0362 Frc consts -- 0.8015 0.2450 0.3294 IR Inten -- 81.9567 0.1840 7.8688 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 8 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 9 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 11 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 12 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 13 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.09 -0.50 14 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 15 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 16 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 17 16 0.18 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9175 492.4363 550.1946 Red. masses -- 2.7989 3.6320 3.5548 Frc consts -- 0.3413 0.5189 0.6340 IR Inten -- 7.3034 3.6395 2.4819 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 13 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 14 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 16 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2464 604.6253 721.5829 Red. masses -- 1.1494 1.4051 3.4747 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5082 4.0143 4.1236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 0.07 2 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 0.03 -0.05 -0.06 3 6 -0.02 0.00 0.04 0.02 0.02 -0.08 -0.18 -0.03 0.26 4 6 0.01 0.01 0.00 0.02 0.04 -0.09 0.16 0.05 -0.26 5 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 -0.05 -0.05 0.01 6 6 0.03 0.00 -0.02 0.05 -0.03 0.03 0.03 0.04 -0.05 7 1 -0.09 0.02 0.07 0.01 0.02 0.06 -0.04 0.00 0.10 8 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 0.23 -0.03 -0.33 9 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 -0.25 -0.17 0.26 10 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 0.06 0.04 -0.08 11 6 0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.04 12 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.03 -0.03 13 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 0.21 0.10 -0.39 14 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 -0.04 0.01 0.02 15 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 16 1 0.18 0.06 -0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 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 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7309 824.2765 840.9490 Red. masses -- 1.3368 5.2221 3.0403 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6880 0.1224 1.2013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 13 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 14 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 15 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 16 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5448 920.2157 945.9440 Red. masses -- 2.6206 1.4089 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6634 4.4355 7.6781 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 4 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 5 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 6 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 7 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 8 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 13 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 14 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 15 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 16 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0941 981.8070 988.0908 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4845 13.3662 44.1826 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 5 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 13 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 14 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 15 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 16 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0043 1039.1599 1137.3065 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1756 115.9109 13.2706 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 13 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 14 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 15 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 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 31 32 33 A A A Frequencies -- 1146.7193 1160.5548 1182.5700 Red. masses -- 1.4847 11.1850 1.0784 Frc consts -- 1.1503 8.8760 0.8885 IR Inten -- 40.9130 200.9445 2.6802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 13 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 14 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 15 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 16 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5124 1305.5608 1328.9143 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2668 1.3394 1.2953 IR Inten -- 0.3014 15.3373 17.5500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 2 6 -0.02 -0.02 -0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 3 6 0.08 0.04 0.05 0.02 0.04 0.02 0.07 0.01 0.04 4 6 -0.03 0.12 0.02 0.01 0.06 0.01 0.04 -0.07 0.01 5 6 -0.01 -0.03 -0.02 0.05 -0.08 0.03 0.01 0.02 0.03 6 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 0.04 -0.01 7 1 -0.01 -0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 8 1 -0.47 0.33 -0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 9 1 0.43 -0.35 0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 10 1 0.02 -0.01 0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 11 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 0.01 0.02 12 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 13 1 0.11 -0.09 0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 14 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 15 1 0.07 0.06 0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 16 1 -0.14 0.05 -0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2664 1371.2696 1435.2460 Red. masses -- 1.3859 2.4111 4.2107 Frc consts -- 1.4756 2.6712 5.1104 IR Inten -- 5.1527 31.9721 6.5373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 13 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 14 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 15 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 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 40 41 42 A A A Frequencies -- 1499.9644 1604.8845 1763.8591 Red. masses -- 10.2205 8.7241 9.9427 Frc consts -- 13.5483 13.2392 18.2257 IR Inten -- 258.6767 48.8419 7.7212 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 7 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 10 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 13 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 14 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 15 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 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 -- 1768.2057 2723.4178 2729.5743 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0288 37.1404 41.5703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 10 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 11 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 12 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 13 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 14 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 16 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 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 -- 2736.1593 2739.2796 2750.0887 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5692 34.8407 135.0693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 13 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 14 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 15 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 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 -- 2769.2469 2780.2978 2790.1353 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4992 217.4965 151.8453 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 10 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 11 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 12 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 13 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 14 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 15 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 16 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 1157.715911915.437672100.99319 X 0.99861 -0.02360 0.04718 Y 0.02258 0.99950 0.02197 Z -0.04768 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55888 0.94221 0.85899 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.5 (Joules/Mol) 82.43273 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.22 209.77 253.03 320.87 (Kelvin) 376.60 442.20 473.79 489.40 578.45 617.41 654.52 708.51 791.61 862.18 869.92 1038.20 1127.61 1185.95 1209.94 1242.45 1323.98 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.33 1649.87 1669.78 1701.45 1790.57 1878.41 1912.01 1934.10 1972.95 2065.00 2158.11 2309.07 2537.80 2544.05 3918.39 3927.24 3936.72 3941.21 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103165D-43 -43.986467 -101.282583 Total V=0 0.273572D+17 16.437072 37.847756 Vib (Bot) 0.155964D-57 -57.806975 -133.105478 Vib (Bot) 1 0.359946D+01 0.556238 1.280784 Vib (Bot) 2 0.223660D+01 0.349588 0.804957 Vib (Bot) 3 0.139240D+01 0.143763 0.331026 Vib (Bot) 4 0.114369D+01 0.058307 0.134256 Vib (Bot) 5 0.885835D+00 -0.052647 -0.121225 Vib (Bot) 6 0.741406D+00 -0.129944 -0.299207 Vib (Bot) 7 0.616186D+00 -0.210288 -0.484206 Vib (Bot) 8 0.567649D+00 -0.245920 -0.566253 Vib (Bot) 9 0.545843D+00 -0.262932 -0.605423 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814959 Vib (Bot) 11 0.406311D+00 -0.391142 -0.900637 Vib (Bot) 12 0.375455D+00 -0.425442 -0.979616 Vib (Bot) 13 0.335989D+00 -0.473675 -1.090677 Vib (Bot) 14 0.285178D+00 -0.544884 -1.254643 Vib (Bot) 15 0.249372D+00 -0.603152 -1.388808 Vib (Bot) 16 0.245787D+00 -0.609441 -1.403290 Vib (V=0) 0.413584D+03 2.616564 6.024861 Vib (V=0) 1 0.413402D+01 0.616373 1.419251 Vib (V=0) 2 0.279181D+01 0.445885 1.026689 Vib (V=0) 3 0.197945D+01 0.296544 0.682818 Vib (V=0) 4 0.174821D+01 0.242592 0.558590 Vib (V=0) 5 0.151720D+01 0.181044 0.416869 Vib (V=0) 6 0.139425D+01 0.144341 0.332357 Vib (V=0) 7 0.129353D+01 0.111776 0.257373 Vib (V=0) 8 0.125646D+01 0.099147 0.228295 Vib (V=0) 9 0.124023D+01 0.093503 0.215299 Vib (V=0) 10 0.116779D+01 0.067365 0.155115 Vib (V=0) 11 0.114427D+01 0.058530 0.134770 Vib (V=0) 12 0.112527D+01 0.051258 0.118026 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772669D+06 5.887994 13.557607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002476 -0.000012596 0.000003549 2 6 0.000002253 0.000007678 -0.000002082 3 6 -0.000000988 -0.000001178 -0.000004354 4 6 0.000002166 0.000001900 -0.000001970 5 6 -0.000010381 0.000001815 -0.000002711 6 6 0.000014376 0.000003393 0.000001917 7 1 -0.000001345 -0.000000284 0.000000917 8 1 -0.000000515 0.000001382 0.000002051 9 1 0.000002178 -0.000000042 -0.000002065 10 1 -0.000001546 -0.000000243 0.000001746 11 6 -0.000000502 -0.000000816 -0.000000046 12 6 0.000001239 0.000001078 -0.000000063 13 1 0.000000041 0.000000127 -0.000000057 14 1 -0.000000113 0.000000294 -0.000000339 15 1 -0.000000278 -0.000000076 -0.000000170 16 1 0.000000113 0.000000115 -0.000000177 17 16 -0.000002202 0.000007713 0.000002591 18 8 -0.000006858 -0.000010976 0.000000180 19 8 -0.000000114 0.000000716 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014376 RMS 0.000003946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014804 RMS 0.000003317 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 --- -0.06425 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07776 0.07989 0.08517 0.08589 Eigenvalues --- 0.09249 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18472 0.22902 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27649 0.27936 0.28115 Eigenvalues --- 0.28711 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53987 0.61819 0.75673 0.76880 Eigenvalues --- 0.83755 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 D3 1 0.77735 -0.21986 -0.18899 0.18256 -0.16065 R2 R1 D31 R10 D21 1 0.15880 -0.15197 0.14969 -0.14621 -0.14244 Angle between quadratic step and forces= 76.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014256 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 0.00000 0.00000 2.62300 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 0.00001 0.00000 0.00000 0.00000 2.79270 R5 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62393 0.00001 0.00000 0.00000 0.00000 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67300 -0.00001 0.00000 0.00005 0.00005 3.67305 R13 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78072 0.00001 0.00000 0.00001 0.00001 2.78073 R19 2.70172 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09834 0.00000 0.00000 0.00004 0.00004 2.09838 A5 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A6 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.01072 0.00000 0.00000 0.00001 0.00001 2.01072 A8 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01237 0.00000 0.00000 0.00001 0.00001 2.01237 A11 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A12 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A13 2.08768 0.00000 0.00000 0.00003 0.00003 2.08770 A14 2.04568 0.00000 0.00000 0.00000 0.00000 2.04569 A15 1.58673 -0.00001 0.00000 -0.00001 -0.00001 1.58672 A16 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A17 1.70029 0.00000 0.00000 -0.00005 -0.00005 1.70025 A18 1.66695 0.00000 0.00000 -0.00004 -0.00004 1.66690 A19 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A22 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24485 0.00000 0.00000 0.00001 0.00001 2.24486 A29 2.08080 -0.00001 0.00000 -0.00003 -0.00003 2.08077 D1 0.46933 0.00000 0.00000 -0.00009 -0.00009 0.46924 D2 -3.04724 0.00000 0.00000 -0.00002 -0.00002 -3.04726 D3 -2.80833 0.00000 0.00000 -0.00006 -0.00006 -2.80839 D4 -0.04172 0.00000 0.00000 0.00002 0.00002 -0.04170 D5 0.00414 0.00000 0.00000 -0.00008 -0.00008 0.00406 D6 2.98917 0.00000 0.00000 0.00003 0.00003 2.98920 D7 -3.00284 0.00000 0.00000 -0.00012 -0.00012 -3.00296 D8 -0.01781 0.00000 0.00000 -0.00001 -0.00001 -0.01782 D9 -0.41295 0.00000 0.00000 0.00021 0.00021 -0.41275 D10 2.72364 0.00000 0.00000 0.00024 0.00024 2.72388 D11 3.09126 0.00000 0.00000 0.00014 0.00014 3.09140 D12 -0.05533 0.00000 0.00000 0.00017 0.00017 -0.05515 D13 -0.07294 0.00000 0.00000 -0.00015 -0.00015 -0.07309 D14 3.05077 0.00000 0.00000 -0.00016 -0.00016 3.05061 D15 3.07375 0.00000 0.00000 -0.00018 -0.00018 3.07357 D16 -0.08573 0.00000 0.00000 -0.00019 -0.00019 -0.08592 D17 -0.00737 0.00000 0.00000 -0.00003 -0.00003 -0.00740 D18 -3.13567 0.00000 0.00000 -0.00004 -0.00004 -3.13571 D19 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D20 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D21 0.53471 0.00000 0.00000 -0.00002 -0.00002 0.53469 D22 -2.88158 0.00000 0.00000 0.00010 0.00010 -2.88149 D23 -1.19437 0.00000 0.00000 0.00004 0.00004 -1.19432 D24 -2.58966 0.00000 0.00000 -0.00001 -0.00001 -2.58966 D25 0.27724 0.00000 0.00000 0.00011 0.00011 0.27734 D26 1.96445 0.00000 0.00000 0.00005 0.00005 1.96450 D27 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D28 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D29 3.11140 0.00000 0.00000 -0.00001 -0.00001 3.11138 D30 -0.02708 0.00000 0.00000 -0.00002 -0.00002 -0.02709 D31 -0.51203 0.00000 0.00000 0.00014 0.00014 -0.51189 D32 2.78775 0.00000 0.00000 0.00003 0.00003 2.78777 D33 2.91551 0.00000 0.00000 0.00002 0.00002 2.91553 D34 -0.06789 0.00000 0.00000 -0.00009 -0.00009 -0.06798 D35 1.15141 0.00000 0.00000 0.00010 0.00010 1.15151 D36 -1.83200 -0.00001 0.00000 -0.00001 -0.00001 -1.83201 D37 1.19694 0.00000 0.00000 -0.00011 -0.00011 1.19683 D38 -0.89801 -0.00001 0.00000 -0.00013 -0.00013 -0.89814 D39 -3.03638 0.00000 0.00000 -0.00011 -0.00011 -3.03648 D40 1.85577 0.00000 0.00000 0.00010 0.00010 1.85587 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.429007D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9437 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0808 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8058 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4024 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.226 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9027 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2057 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.4623 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.3314 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3002 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0398 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6519 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.615 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2091 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.9132 -DE/DX = 0.0 ! ! A16 A(6,5,9) 121.2132 -DE/DX = 0.0 ! ! A17 A(6,5,18) 97.4196 -DE/DX = 0.0 ! ! A18 A(9,5,18) 95.509 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0587 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.1635 -DE/DX = 0.0 ! ! A21 A(5,6,10) 121.151 -DE/DX = 0.0 ! ! A22 A(4,11,15) 123.5168 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.4458 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0373 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.4099 -DE/DX = 0.0 ! ! A26 A(3,12,14) 123.6748 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9115 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6203 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.221 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8905 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.594 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -160.9057 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -2.3903 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2372 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 171.2668 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.05 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.0203 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6605 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 156.0532 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 177.1164 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -3.1699 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1794 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.796 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 176.1129 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -4.9117 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -0.4222 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) -179.6607 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) 179.2677 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) 0.0293 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6365 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -165.1025 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -68.4322 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3765 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 15.8844 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 112.5548 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -0.6533 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 179.5255 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 178.2699 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -1.5513 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3372 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 159.7261 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.0467 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.8901 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 65.9709 -DE/DX = 0.0 ! ! D36 D(18,5,6,10) -104.9659 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 68.5796 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -51.4522 -DE/DX = 0.0 ! ! D39 D(9,5,18,17) -173.9715 -DE/DX = 0.0 ! ! 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00000217,-0.00000190,0.00000197,0.00001038,-0.00000181,0.00000271,-0.0 0001438,-0.00000339,-0.00000192,0.00000134,0.00000028,-0.00000092,0.00 000052,-0.00000138,-0.00000205,-0.00000218,0.00000004,0.00000207,0.000 00155,0.00000024,-0.00000175,0.00000050,0.00000082,0.00000005,-0.00000 124,-0.00000108,0.00000006,-0.00000004,-0.00000013,0.00000006,0.000000 11,-0.00000029,0.00000034,0.00000028,0.00000008,0.00000017,-0.00000011 ,-0.00000012,0.00000018,0.00000220,-0.00000771,-0.00000259,0.00000686, 0.00001098,-0.00000018,0.00000011,-0.00000072,-0.00000108|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:40:58 2018.