Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xy lylene_endo.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 0.03274 -1.6434 1.15733 C -1.1332 0.88994 0.3899 C 0.2877 -0.44319 1.91926 H 0.49886 -2.56945 1.4789 H 0.91842 -0.53046 2.80505 S 1.52143 0.36311 -0.7934 O 0.81748 -0.83458 -1.13931 O 2.80611 0.63414 -0.27063 C -1.51271 -0.37239 -0.30105 C -2.57478 -0.47763 -1.11279 H -3.24868 0.33949 -1.32552 H -2.84801 -1.39337 -1.61688 C -1.63441 2.08683 0.04341 H -2.34196 2.23011 -0.75868 H -1.37669 3.00609 0.54668 C -0.17192 0.76 1.49653 H 0.08861 1.67826 2.02178 C -0.66635 -1.55813 -0.01027 H -0.78468 -2.41909 -0.67143 Add virtual bond connecting atoms C18 and O7 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4443 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.3636 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.4883 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3431 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4716 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0909 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.3556 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4317 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.4132 calculate D2E/DX2 analytically ! ! R11 R(7,18) 2.0 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3409 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.4856 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0803 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0804 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0791 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0792 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.092 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 118.4806 calculate D2E/DX2 analytically ! ! A2 A(3,1,18) 119.3576 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 121.8156 calculate D2E/DX2 analytically ! ! A4 A(9,2,13) 122.7476 calculate D2E/DX2 analytically ! ! A5 A(9,2,16) 116.1556 calculate D2E/DX2 analytically ! ! A6 A(13,2,16) 121.0956 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 117.6414 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 120.8778 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 121.3488 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 134.1717 calculate D2E/DX2 analytically ! ! A11 A(6,7,18) 122.0765 calculate D2E/DX2 analytically ! ! A12 A(2,9,10) 123.34 calculate D2E/DX2 analytically ! ! A13 A(2,9,18) 116.1584 calculate D2E/DX2 analytically ! ! A14 A(10,9,18) 120.4714 calculate D2E/DX2 analytically ! ! A15 A(9,10,11) 123.637 calculate D2E/DX2 analytically ! ! A16 A(9,10,12) 123.3172 calculate D2E/DX2 analytically ! ! A17 A(11,10,12) 113.0446 calculate D2E/DX2 analytically ! ! A18 A(2,13,14) 123.6947 calculate D2E/DX2 analytically ! ! A19 A(2,13,15) 123.3427 calculate D2E/DX2 analytically ! ! A20 A(14,13,15) 112.9602 calculate D2E/DX2 analytically ! ! A21 A(2,16,3) 122.3 calculate D2E/DX2 analytically ! ! A22 A(2,16,17) 116.3811 calculate D2E/DX2 analytically ! ! A23 A(3,16,17) 121.1087 calculate D2E/DX2 analytically ! ! A24 A(1,18,7) 97.2181 calculate D2E/DX2 analytically ! ! A25 A(1,18,9) 120.6388 calculate D2E/DX2 analytically ! ! A26 A(1,18,19) 121.6492 calculate D2E/DX2 analytically ! ! A27 A(7,18,9) 91.3423 calculate D2E/DX2 analytically ! ! A28 A(7,18,19) 91.3657 calculate D2E/DX2 analytically ! ! A29 A(9,18,19) 116.684 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) -1.7248 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,16) 174.1547 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,5) -175.0944 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,16) 0.7851 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,7) 76.94 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,9) -18.9409 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,19) 173.0414 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,7) -96.2004 calculate D2E/DX2 analytically ! ! D9 D(4,1,18,9) 167.9187 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) -0.0991 calculate D2E/DX2 analytically ! ! D11 D(13,2,9,10) -14.8664 calculate D2E/DX2 analytically ! ! D12 D(13,2,9,18) 167.1284 calculate D2E/DX2 analytically ! ! D13 D(16,2,9,10) 164.7388 calculate D2E/DX2 analytically ! ! D14 D(16,2,9,18) -13.2664 calculate D2E/DX2 analytically ! ! D15 D(9,2,13,14) -0.3028 calculate D2E/DX2 analytically ! ! D16 D(9,2,13,15) 179.1042 calculate D2E/DX2 analytically ! ! D17 D(16,2,13,14) -179.8889 calculate D2E/DX2 analytically ! ! D18 D(16,2,13,15) -0.4819 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,3) -3.6739 calculate D2E/DX2 analytically ! ! D20 D(9,2,16,17) -178.4565 calculate D2E/DX2 analytically ! ! D21 D(13,2,16,3) 175.9383 calculate D2E/DX2 analytically ! ! D22 D(13,2,16,17) 1.1557 calculate D2E/DX2 analytically ! ! D23 D(1,3,16,2) 10.6849 calculate D2E/DX2 analytically ! ! D24 D(1,3,16,17) -174.775 calculate D2E/DX2 analytically ! ! D25 D(5,3,16,2) -173.5896 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,17) 0.9505 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,18) 105.7479 calculate D2E/DX2 analytically ! ! D28 D(6,7,18,1) -55.726 calculate D2E/DX2 analytically ! ! D29 D(6,7,18,9) 65.3921 calculate D2E/DX2 analytically ! ! D30 D(6,7,18,19) -177.872 calculate D2E/DX2 analytically ! ! D31 D(2,9,10,11) -0.6462 calculate D2E/DX2 analytically ! ! D32 D(2,9,10,12) 179.7829 calculate D2E/DX2 analytically ! ! D33 D(18,9,10,11) 177.2763 calculate D2E/DX2 analytically ! ! D34 D(18,9,10,12) -2.2946 calculate D2E/DX2 analytically ! ! D35 D(2,9,18,1) 25.0011 calculate D2E/DX2 analytically ! ! D36 D(2,9,18,7) -74.203 calculate D2E/DX2 analytically ! ! D37 D(2,9,18,19) -166.4071 calculate D2E/DX2 analytically ! ! D38 D(10,9,18,1) -153.0653 calculate D2E/DX2 analytically ! ! D39 D(10,9,18,7) 107.7306 calculate D2E/DX2 analytically ! ! D40 D(10,9,18,19) 15.5265 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 0.032743 -1.643403 1.157330 2 6 0 -1.133200 0.889937 0.389902 3 6 0 0.287702 -0.443192 1.919258 4 1 0 0.498862 -2.569449 1.478895 5 1 0 0.918416 -0.530461 2.805046 6 16 0 1.521434 0.363107 -0.793397 7 8 0 0.817476 -0.834578 -1.139314 8 8 0 2.806110 0.634144 -0.270625 9 6 0 -1.512708 -0.372386 -0.301045 10 6 0 -2.574779 -0.477630 -1.112785 11 1 0 -3.248676 0.339486 -1.325515 12 1 0 -2.848006 -1.393367 -1.616884 13 6 0 -1.634412 2.086830 0.043405 14 1 0 -2.341960 2.230108 -0.758684 15 1 0 -1.376694 3.006087 0.546677 16 6 0 -0.171919 0.760003 1.496528 17 1 0 0.088612 1.678260 2.021784 18 6 0 -0.666345 -1.558129 -0.010265 19 1 0 -0.784680 -2.419088 -0.671426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.892435 0.000000 3 C 1.444315 2.476918 0.000000 4 H 1.085464 3.977045 2.181623 0.000000 5 H 2.176700 3.472690 1.090888 2.468233 0.000000 6 S 3.169798 2.953782 3.087185 3.848227 3.756446 7 O 2.558237 3.019535 3.128691 3.156946 3.957354 8 O 3.862362 4.002485 3.506939 4.318243 3.792024 9 C 2.476037 1.488252 2.859412 3.470113 3.947550 10 C 3.648509 2.491276 4.169924 4.532084 5.249248 11 H 4.567721 2.778649 4.862829 5.510958 5.931526 12 H 4.007181 3.490161 4.820767 4.708348 5.872308 13 C 4.234958 1.343066 3.689764 5.319062 4.581900 14 H 4.930965 2.139254 4.607931 6.009391 5.563359 15 H 4.896649 2.135874 4.068380 5.955950 4.782775 16 C 2.435837 1.471586 1.355592 3.396396 2.136901 17 H 3.432761 2.185707 2.133239 4.301868 2.486066 18 C 1.363552 2.524107 2.424118 2.144312 3.390213 19 H 2.148073 3.492496 3.430133 2.508778 4.307355 6 7 8 9 10 6 S 0.000000 7 O 1.431665 0.000000 8 O 1.413203 2.620387 0.000000 9 C 3.160598 2.519141 4.434661 0.000000 10 C 4.193782 3.411086 5.558709 1.340893 0.000000 11 H 4.799756 4.236353 6.153052 2.137729 1.080310 12 H 4.780726 3.738459 6.155667 2.134679 1.080437 13 C 3.691994 3.993145 4.682643 2.486202 2.966061 14 H 4.291003 4.418056 5.411832 2.769489 2.740700 15 H 4.144911 4.733672 4.877494 3.485859 4.040483 16 C 2.875539 3.235623 3.465159 2.512228 3.756859 17 H 3.421674 4.103430 3.705417 3.487823 4.644032 18 C 3.015099 2.000001 4.114826 1.485554 2.454618 19 H 3.615750 2.301412 4.730395 2.203678 2.677408 11 12 13 14 15 11 H 0.000000 12 H 1.802280 0.000000 13 C 2.744631 4.042418 0.000000 14 H 2.172069 3.757946 1.079120 0.000000 15 H 3.757683 5.118686 1.079229 1.799402 0.000000 16 C 4.196093 4.635923 2.451718 3.457784 2.720035 17 H 4.912659 5.594508 2.655132 3.734062 2.467020 18 C 3.463995 2.714409 3.771705 4.209342 4.652617 19 H 3.756173 2.490644 4.640725 4.903851 5.591671 16 17 18 19 16 C 0.000000 17 H 1.089480 0.000000 18 C 2.808668 3.895304 0.000000 19 H 3.896424 4.980390 1.091965 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 0.032743 -1.643403 1.157330 2 6 0 -1.133200 0.889937 0.389902 3 6 0 0.287702 -0.443192 1.919258 4 1 0 0.498862 -2.569449 1.478895 5 1 0 0.918416 -0.530461 2.805046 6 16 0 1.521434 0.363107 -0.793397 7 8 0 0.817476 -0.834578 -1.139314 8 8 0 2.806110 0.634144 -0.270625 9 6 0 -1.512708 -0.372386 -0.301045 10 6 0 -2.574779 -0.477630 -1.112785 11 1 0 -3.248676 0.339486 -1.325515 12 1 0 -2.848006 -1.393367 -1.616884 13 6 0 -1.634412 2.086830 0.043405 14 1 0 -2.341960 2.230108 -0.758684 15 1 0 -1.376694 3.006087 0.546677 16 6 0 -0.171919 0.760003 1.496528 17 1 0 0.088612 1.678260 2.021784 18 6 0 -0.666345 -1.558129 -0.010265 19 1 0 -0.784680 -2.419088 -0.671426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4171154 0.8922455 0.8553956 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 343.8531487426 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) = 0.453235326950E-02 A.U. after 21 cycles NFock= 20 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.43D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.80D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.79D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.08D-05 Max=3.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.99D-06 Max=7.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.12D-07 Max=3.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.14D-08 Max=7.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.92D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=3.15D-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 -- -1.18492 -1.11645 -1.08580 -1.01073 -0.98890 Alpha occ. eigenvalues -- -0.90043 -0.83723 -0.76977 -0.74380 -0.71803 Alpha occ. eigenvalues -- -0.62743 -0.60439 -0.59859 -0.57527 -0.55131 Alpha occ. eigenvalues -- -0.54584 -0.52329 -0.52210 -0.50955 -0.48845 Alpha occ. eigenvalues -- -0.48197 -0.45209 -0.44469 -0.43744 -0.42673 Alpha occ. eigenvalues -- -0.39773 -0.37661 -0.35556 -0.31065 Alpha virt. eigenvalues -- -0.02855 -0.01829 0.01180 0.03663 0.04753 Alpha virt. eigenvalues -- 0.08963 0.10438 0.14003 0.14269 0.15519 Alpha virt. eigenvalues -- 0.17015 0.18711 0.19624 0.20089 0.21142 Alpha virt. eigenvalues -- 0.21562 0.21796 0.21975 0.22340 0.22711 Alpha virt. eigenvalues -- 0.22778 0.23326 0.23824 0.28709 0.29656 Alpha virt. eigenvalues -- 0.30033 0.30924 0.33805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.918947 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.051720 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.837681 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856951 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.843559 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.581860 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.576897 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.982622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.345521 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841710 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842297 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.396987 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840137 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840812 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.278476 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839530 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.970272 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.851730 Mulliken charges: 1 1 C -0.302291 2 C 0.081053 3 C -0.051720 4 H 0.162319 5 H 0.143049 6 S 1.156441 7 O -0.581860 8 O -0.576897 9 C 0.017378 10 C -0.345521 11 H 0.158290 12 H 0.157703 13 C -0.396987 14 H 0.159863 15 H 0.159188 16 C -0.278476 17 H 0.160470 18 C 0.029728 19 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139972 2 C 0.081053 3 C 0.091330 6 S 1.156441 7 O -0.581860 8 O -0.576897 9 C 0.017378 10 C -0.029528 13 C -0.077937 16 C -0.118006 18 C 0.177998 APT charges: 1 1 C -0.302291 2 C 0.081053 3 C -0.051720 4 H 0.162319 5 H 0.143049 6 S 1.156441 7 O -0.581860 8 O -0.576897 9 C 0.017378 10 C -0.345521 11 H 0.158290 12 H 0.157703 13 C -0.396987 14 H 0.159863 15 H 0.159188 16 C -0.278476 17 H 0.160470 18 C 0.029728 19 H 0.148270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.139972 2 C 0.081053 3 C 0.091330 6 S 1.156441 7 O -0.581860 8 O -0.576897 9 C 0.017378 10 C -0.029528 13 C -0.077937 16 C -0.118006 18 C 0.177998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2511 Y= 0.3475 Z= -0.7972 Tot= 1.5237 N-N= 3.438531487426D+02 E-N=-6.160466180333D+02 KE=-3.447913564497D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.478 9.057 97.855 34.050 4.115 65.043 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 -0.000025514 -0.000007470 -0.000024820 2 6 0.000007606 0.000004963 0.000003928 3 6 0.000002965 0.000018089 -0.000000918 4 1 0.000003357 0.000001987 -0.000012301 5 1 -0.000003214 0.000003428 0.000001171 6 16 0.000469409 -0.000093019 -0.000668772 7 8 0.015376454 0.007462771 -0.011705169 8 8 0.000006040 -0.000015088 0.000001834 9 6 0.000000421 -0.000011143 -0.000011826 10 6 -0.000002232 0.000003575 0.000012914 11 1 0.000005216 0.000000143 -0.000003124 12 1 -0.000000368 -0.000002616 -0.000000117 13 6 0.000000267 -0.000003345 0.000003612 14 1 0.000003489 0.000000100 0.000000177 15 1 0.000000002 -0.000000979 -0.000001549 16 6 -0.000514727 0.000102397 0.000678326 17 1 0.000001446 -0.000004702 -0.000000573 18 6 -0.015327472 -0.007453496 0.011723839 19 1 -0.000003144 -0.000005597 0.000003368 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376454 RMS 0.003880876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021405781 RMS 0.002306318 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 --- -0.01298 0.00187 0.00434 0.00977 0.01145 Eigenvalues --- 0.01453 0.01709 0.01816 0.01940 0.01969 Eigenvalues --- 0.02121 0.02229 0.02612 0.02960 0.04373 Eigenvalues --- 0.04410 0.04563 0.05382 0.07296 0.08367 Eigenvalues --- 0.08545 0.08607 0.08985 0.10463 0.10660 Eigenvalues --- 0.10777 0.10895 0.11173 0.12950 0.14857 Eigenvalues --- 0.14989 0.16307 0.17722 0.26122 0.26418 Eigenvalues --- 0.26886 0.26957 0.27272 0.27968 0.28000 Eigenvalues --- 0.28116 0.37148 0.37972 0.38930 0.42815 Eigenvalues --- 0.49805 0.54426 0.61749 0.68626 0.75358 Eigenvalues --- 0.76833 Eigenvectors required to have negative eigenvalues: R11 D5 D36 D19 D39 1 0.40495 0.31631 -0.29381 0.25337 -0.24992 A11 D6 A28 D21 D23 1 0.22950 0.22512 -0.22472 0.22402 -0.22012 RFO step: Lambda0=5.833979618D-03 Lambda=-9.61758485D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.19460348 RMS(Int)= 0.01149338 Iteration 2 RMS(Cart)= 0.01579815 RMS(Int)= 0.00089994 Iteration 3 RMS(Cart)= 0.00017308 RMS(Int)= 0.00089484 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00089484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72936 0.00018 0.00000 -0.01544 -0.01516 2.71420 R2 2.05123 0.00000 0.00000 0.00123 0.00123 2.05246 R3 2.57674 0.00009 0.00000 0.00503 0.00567 2.58241 R4 2.81239 0.00016 0.00000 -0.00002 -0.00030 2.81209 R5 2.53803 -0.00001 0.00000 -0.00103 -0.00103 2.53700 R6 2.78089 0.00011 0.00000 0.00638 0.00574 2.78663 R7 2.06148 0.00000 0.00000 0.00241 0.00241 2.06389 R8 2.56170 0.00003 0.00000 0.01777 0.01740 2.57910 R9 2.70545 -0.00002 0.00000 0.02119 0.02119 2.72665 R10 2.67057 0.00000 0.00000 0.01622 0.01622 2.68678 R11 3.77945 0.02141 0.00000 0.20223 0.20223 3.98168 R12 2.53392 -0.00001 0.00000 -0.00069 -0.00069 2.53323 R13 2.80729 0.00009 0.00000 -0.00371 -0.00332 2.80397 R14 2.04149 0.00000 0.00000 0.00070 0.00070 2.04219 R15 2.04173 0.00000 0.00000 0.00053 0.00053 2.04226 R16 2.03924 0.00000 0.00000 0.00116 0.00116 2.04040 R17 2.03945 0.00000 0.00000 0.00030 0.00030 2.03974 R18 2.05882 0.00000 0.00000 0.00327 0.00327 2.06209 R19 2.06351 0.00000 0.00000 -0.00384 -0.00384 2.05967 A1 2.06788 -0.00004 0.00000 0.00960 0.00961 2.07749 A2 2.08318 0.00018 0.00000 -0.01678 -0.01842 2.06477 A3 2.12608 -0.00012 0.00000 0.00111 0.00115 2.12724 A4 2.14235 -0.00001 0.00000 0.00730 0.00881 2.15116 A5 2.02730 0.00003 0.00000 -0.00880 -0.01183 2.01547 A6 2.11352 -0.00002 0.00000 0.00153 0.00304 2.11656 A7 2.05323 -0.00003 0.00000 0.01016 0.01087 2.06410 A8 2.10972 0.00008 0.00000 -0.00799 -0.01051 2.09921 A9 2.11794 -0.00003 0.00000 -0.00528 -0.00454 2.11339 A10 2.34174 -0.00004 0.00000 -0.04735 -0.04735 2.29439 A11 2.13064 0.00224 0.00000 -0.14347 -0.14347 1.98717 A12 2.15269 -0.00011 0.00000 0.00604 0.00695 2.15964 A13 2.02735 0.00018 0.00000 -0.00669 -0.00855 2.01879 A14 2.10262 -0.00008 0.00000 0.00091 0.00182 2.10445 A15 2.15787 0.00000 0.00000 -0.00039 -0.00039 2.15748 A16 2.15229 0.00000 0.00000 0.00101 0.00101 2.15330 A17 1.97300 0.00000 0.00000 -0.00061 -0.00061 1.97239 A18 2.15888 0.00000 0.00000 -0.00193 -0.00194 2.15694 A19 2.15274 0.00000 0.00000 0.00239 0.00238 2.15512 A20 1.97153 0.00000 0.00000 -0.00048 -0.00049 1.97104 A21 2.13454 -0.00016 0.00000 -0.00198 -0.00670 2.12784 A22 2.03123 0.00009 0.00000 0.00148 0.00123 2.03246 A23 2.11375 0.00008 0.00000 -0.00815 -0.00831 2.10544 A24 1.69678 0.00056 0.00000 -0.07258 -0.07278 1.62400 A25 2.10554 -0.00032 0.00000 0.00294 0.00064 2.10618 A26 2.12318 0.00013 0.00000 0.00014 0.00147 2.12465 A27 1.59422 0.00052 0.00000 -0.04868 -0.04902 1.54521 A28 1.59463 -0.00080 0.00000 0.11404 0.11417 1.70881 A29 2.03652 0.00013 0.00000 -0.00112 -0.00023 2.03629 D1 -0.03010 0.00016 0.00000 -0.00360 -0.00357 -0.03367 D2 3.03957 0.00032 0.00000 -0.05224 -0.05239 2.98718 D3 -3.05597 -0.00005 0.00000 0.05418 0.05437 -3.00160 D4 0.01370 0.00011 0.00000 0.00554 0.00555 0.01925 D5 1.34286 0.00087 0.00000 -0.21022 -0.21009 1.13277 D6 -0.33058 -0.00002 0.00000 -0.10929 -0.10924 -0.43983 D7 3.02014 0.00030 0.00000 -0.12040 -0.12040 2.89974 D8 -1.67901 0.00065 0.00000 -0.15097 -0.15093 -1.82995 D9 2.93073 -0.00025 0.00000 -0.05004 -0.05009 2.88064 D10 -0.00173 0.00007 0.00000 -0.06115 -0.06125 -0.06298 D11 -0.25947 -0.00017 0.00000 0.08414 0.08417 -0.17530 D12 2.91694 -0.00002 0.00000 0.07574 0.07591 2.99285 D13 2.87523 -0.00031 0.00000 0.08853 0.08846 2.96369 D14 -0.23154 -0.00016 0.00000 0.08013 0.08020 -0.15134 D15 -0.00528 -0.00008 0.00000 0.00665 0.00661 0.00133 D16 3.12596 -0.00007 0.00000 0.00251 0.00246 3.12842 D17 -3.13965 0.00007 0.00000 0.00209 0.00213 -3.13752 D18 -0.00841 0.00008 0.00000 -0.00206 -0.00202 -0.01043 D19 -0.06412 0.00017 0.00000 -0.18251 -0.18226 -0.24638 D20 -3.11465 0.00008 0.00000 -0.07502 -0.07475 3.09378 D21 3.07070 0.00003 0.00000 -0.17817 -0.17803 2.89267 D22 0.02017 -0.00006 0.00000 -0.07068 -0.07053 -0.05036 D23 0.18649 -0.00016 0.00000 0.14470 0.14427 0.33075 D24 -3.05040 -0.00007 0.00000 0.03273 0.03283 -3.01757 D25 -3.02971 0.00001 0.00000 0.09487 0.09467 -2.93504 D26 0.01659 0.00010 0.00000 -0.01710 -0.01676 -0.00017 D27 1.84565 0.00000 0.00000 0.09824 0.09824 1.94389 D28 -0.97260 0.00011 0.00000 0.06803 0.06574 -0.90686 D29 1.14131 -0.00007 0.00000 0.05558 0.05747 1.19877 D30 -3.10445 0.00005 0.00000 0.05694 0.05734 -3.04711 D31 -0.01128 0.00008 0.00000 -0.00222 -0.00215 -0.01343 D32 3.13780 0.00008 0.00000 -0.00483 -0.00476 3.13304 D33 3.09405 -0.00007 0.00000 0.00638 0.00631 3.10036 D34 -0.04005 -0.00008 0.00000 0.00377 0.00370 -0.03635 D35 0.43635 0.00004 0.00000 0.06370 0.06342 0.49977 D36 -1.29509 -0.00089 0.00000 0.17755 0.17737 -1.11771 D37 -2.90435 -0.00026 0.00000 0.07440 0.07422 -2.83013 D38 -2.67149 0.00019 0.00000 0.05545 0.05532 -2.61617 D39 1.88025 -0.00074 0.00000 0.16930 0.16928 2.04953 D40 0.27099 -0.00011 0.00000 0.06614 0.06612 0.33711 Item Value Threshold Converged? Maximum Force 0.021406 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.979719 0.001800 NO RMS Displacement 0.198611 0.001200 NO Predicted change in Energy=-2.259186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003895 -1.681063 1.125261 2 6 0 -1.091450 0.872415 0.292252 3 6 0 0.372052 -0.463699 1.788304 4 1 0 0.416619 -2.620977 1.470770 5 1 0 1.048026 -0.528164 2.643711 6 16 0 1.411512 0.494866 -0.385279 7 8 0 0.877034 -0.660447 -1.064608 8 8 0 2.664774 0.718454 0.247820 9 6 0 -1.546597 -0.400374 -0.330065 10 6 0 -2.650627 -0.508029 -1.082754 11 1 0 -3.313846 0.318715 -1.293712 12 1 0 -2.971645 -1.433980 -1.538288 13 6 0 -1.630149 2.067458 0.002362 14 1 0 -2.436246 2.203974 -0.702900 15 1 0 -1.310866 2.991342 0.460154 16 6 0 0.005981 0.744117 1.268825 17 1 0 0.383472 1.672483 1.700541 18 6 0 -0.711322 -1.592071 -0.040542 19 1 0 -0.834851 -2.448742 -0.702967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.897746 0.000000 3 C 1.436293 2.482984 0.000000 4 H 1.086116 3.983336 2.180978 0.000000 5 H 2.177477 3.473951 1.092161 2.480792 0.000000 6 S 3.003294 2.620384 2.593027 3.760746 3.217685 7 O 2.571618 2.840011 2.903933 3.237870 3.714615 8 O 3.694507 3.759641 3.004522 4.207328 3.147734 9 C 2.477512 1.488096 2.858795 3.468185 3.948637 10 C 3.640952 2.495456 4.169116 4.515865 5.250427 11 H 4.561395 2.785841 4.867940 5.495501 5.936870 12 H 3.995383 3.493633 4.815390 4.684414 5.870892 13 C 4.237572 1.342520 3.688516 5.322303 4.570185 14 H 4.934777 2.138190 4.605336 6.011975 5.550183 15 H 4.897132 2.136863 4.066141 5.958496 4.766467 16 C 2.429445 1.474622 1.364802 3.396066 2.143564 17 H 3.424511 2.190612 2.138015 4.299732 2.484764 18 C 1.366554 2.515739 2.406575 2.148247 3.381186 19 H 2.149939 3.476549 3.406383 2.514156 4.293495 6 7 8 9 10 6 S 0.000000 7 O 1.442880 0.000000 8 O 1.421785 2.611484 0.000000 9 C 3.091102 2.545816 4.395609 0.000000 10 C 4.241845 3.530999 5.614996 1.340527 0.000000 11 H 4.815111 4.309840 6.187084 2.137493 1.080680 12 H 4.925642 3.954120 6.292248 2.135161 1.080717 13 C 3.446014 3.855627 4.508484 2.491522 2.975229 14 H 4.222224 4.394721 5.397319 2.777249 2.746855 15 H 3.789260 4.521876 4.584410 3.490522 4.052298 16 C 2.184881 2.859448 2.848208 2.505355 3.762361 17 H 2.606586 3.651330 2.867910 3.485005 4.659090 18 C 2.996761 2.107014 4.101183 1.483796 2.454029 19 H 3.716437 2.501867 4.814822 2.200330 2.684707 11 12 13 14 15 11 H 0.000000 12 H 1.802460 0.000000 13 C 2.751863 4.053800 0.000000 14 H 2.161815 3.770841 1.079734 0.000000 15 H 3.772387 5.131806 1.079386 1.799756 0.000000 16 C 4.215307 4.635758 2.456030 3.461699 2.727280 17 H 4.946554 5.603298 2.663547 3.742970 2.479663 18 C 3.463332 2.716118 3.773359 4.221853 4.649497 19 H 3.762076 2.508664 4.639618 4.920593 5.583364 16 17 18 19 16 C 0.000000 17 H 1.091211 0.000000 18 C 2.772497 3.858401 0.000000 19 H 3.845688 4.923989 1.089932 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 0.063267 -1.757757 0.959894 2 6 0 -0.942493 0.908346 0.433324 3 6 0 0.654960 -0.606273 1.581925 4 1 0 0.460416 -2.742561 1.188108 5 1 0 1.469118 -0.763504 2.292729 6 16 0 1.352616 0.376647 -0.713926 7 8 0 0.607834 -0.700270 -1.320103 8 8 0 2.715215 0.473634 -0.319733 9 6 0 -1.608871 -0.294358 -0.135773 10 6 0 -2.837679 -0.281277 -0.671379 11 1 0 -3.457179 0.602532 -0.725876 12 1 0 -3.313091 -1.156867 -1.090038 13 6 0 -1.423892 2.153433 0.290589 14 1 0 -2.331840 2.384874 -0.245965 15 1 0 -0.949936 3.026983 0.711719 16 6 0 0.301418 0.649775 1.181881 17 1 0 0.827953 1.524677 1.566655 18 6 0 -0.836804 -1.558484 -0.048883 19 1 0 -1.151125 -2.369826 -0.705297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5996300 0.9759653 0.8627365 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1814263595 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996778 -0.037907 -0.063434 0.031201 Ang= -9.20 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) = 0.112456900667E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004815680 0.004391761 0.005320594 2 6 -0.011528356 0.002091021 -0.000542521 3 6 -0.003142300 -0.020703627 0.011382295 4 1 -0.000219972 -0.000102531 0.000427006 5 1 -0.000312515 -0.000254489 0.000905224 6 16 0.016383331 0.008008737 -0.022126687 7 8 0.000373641 -0.004952512 -0.004892680 8 8 0.008094199 0.000249111 0.002386878 9 6 0.000428563 0.000052775 -0.001012635 10 6 0.000187113 0.000258556 0.000152828 11 1 -0.000004822 0.000038148 -0.000062572 12 1 0.000002058 -0.000055208 -0.000029401 13 6 -0.000052693 -0.001090611 0.000865517 14 1 0.000118364 0.000018447 -0.000314876 15 1 -0.000043132 0.000176194 0.000031948 16 6 -0.004701032 0.012125264 0.002324379 17 1 -0.002547694 0.003280117 0.005529417 18 6 -0.008126282 -0.003136767 0.000068048 19 1 0.000275850 -0.000394386 -0.000412763 ------------------------------------------------------------------- Cartesian Forces: Max 0.022126687 RMS 0.005955598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090057242 RMS 0.013352602 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 --- -0.05052 0.00252 0.00463 0.00644 0.00983 Eigenvalues --- 0.01453 0.01709 0.01855 0.01938 0.01962 Eigenvalues --- 0.02180 0.02229 0.02742 0.03017 0.04344 Eigenvalues --- 0.04432 0.04491 0.06968 0.07375 0.08541 Eigenvalues --- 0.08607 0.08940 0.10240 0.10642 0.10767 Eigenvalues --- 0.10862 0.11115 0.12909 0.14797 0.14964 Eigenvalues --- 0.16167 0.17709 0.24098 0.26124 0.26487 Eigenvalues --- 0.26886 0.26957 0.27268 0.27969 0.27991 Eigenvalues --- 0.28123 0.37099 0.37992 0.38948 0.43358 Eigenvalues --- 0.50012 0.54923 0.61671 0.69382 0.75361 Eigenvalues --- 0.76852 Eigenvectors required to have negative eigenvalues: R11 D21 D19 A11 D23 1 0.43147 -0.35426 -0.30367 0.29006 0.23286 D12 D22 D25 D7 D6 1 0.19106 -0.17627 0.17449 -0.16632 -0.16400 RFO step: Lambda0=1.628712342D-02 Lambda=-4.83920359D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16882252 RMS(Int)= 0.00928274 Iteration 2 RMS(Cart)= 0.01528528 RMS(Int)= 0.00133370 Iteration 3 RMS(Cart)= 0.00016632 RMS(Int)= 0.00132969 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00132969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71420 -0.00316 0.00000 0.02079 0.02117 2.73537 R2 2.05246 0.00014 0.00000 0.00012 0.00012 2.05258 R3 2.58241 0.00871 0.00000 -0.01592 -0.01523 2.56718 R4 2.81209 0.00207 0.00000 0.00113 0.00073 2.81282 R5 2.53700 -0.00093 0.00000 0.00059 0.00059 2.53758 R6 2.78663 0.00867 0.00000 -0.00268 -0.00340 2.78323 R7 2.06389 0.00053 0.00000 -0.00166 -0.00166 2.06222 R8 2.57910 0.01782 0.00000 -0.01779 -0.01809 2.56101 R9 2.72665 0.00639 0.00000 -0.02661 -0.02661 2.70003 R10 2.68678 0.00824 0.00000 -0.01238 -0.01238 2.67441 R11 3.98168 0.03217 0.00000 0.04585 0.04585 4.02753 R12 2.53323 -0.00021 0.00000 0.00097 0.00097 2.53420 R13 2.80397 0.00378 0.00000 -0.00274 -0.00234 2.80163 R14 2.04219 0.00004 0.00000 -0.00060 -0.00060 2.04159 R15 2.04226 0.00006 0.00000 -0.00023 -0.00023 2.04203 R16 2.04040 0.00012 0.00000 -0.00071 -0.00071 2.03969 R17 2.03974 0.00015 0.00000 0.00013 0.00013 2.03988 R18 2.06209 0.00410 0.00000 -0.00142 -0.00142 2.06067 R19 2.05967 0.00053 0.00000 0.00156 0.00156 2.06123 A1 2.07749 -0.00101 0.00000 -0.01200 -0.01109 2.06639 A2 2.06477 0.00608 0.00000 0.02165 0.01856 2.08333 A3 2.12724 -0.00368 0.00000 -0.00164 -0.00068 2.12656 A4 2.15116 0.00047 0.00000 -0.00988 -0.00741 2.14374 A5 2.01547 -0.00123 0.00000 0.01382 0.00878 2.02424 A6 2.11656 0.00075 0.00000 -0.00390 -0.00144 2.11512 A7 2.06410 0.00036 0.00000 -0.01117 -0.00977 2.05434 A8 2.09921 -0.00107 0.00000 0.01490 0.01070 2.10991 A9 2.11339 0.00119 0.00000 0.00225 0.00365 2.11704 A10 2.29439 -0.00406 0.00000 0.03656 0.03656 2.33095 A11 1.98717 0.09006 0.00000 0.07930 0.07930 2.06647 A12 2.15964 -0.00382 0.00000 -0.01052 -0.00871 2.15093 A13 2.01879 0.00642 0.00000 0.01339 0.00972 2.02851 A14 2.10445 -0.00273 0.00000 -0.00263 -0.00081 2.10363 A15 2.15748 0.00003 0.00000 0.00031 0.00031 2.15779 A16 2.15330 -0.00003 0.00000 -0.00101 -0.00102 2.15229 A17 1.97239 0.00000 0.00000 0.00068 0.00068 1.97307 A18 2.15694 -0.00012 0.00000 0.00132 0.00132 2.15826 A19 2.15512 0.00016 0.00000 -0.00193 -0.00193 2.15319 A20 1.97104 -0.00004 0.00000 0.00064 0.00064 1.97168 A21 2.12784 -0.00369 0.00000 0.01605 0.00882 2.13666 A22 2.03246 0.00162 0.00000 -0.00042 -0.00043 2.03203 A23 2.10544 0.00152 0.00000 0.00680 0.00679 2.11222 A24 1.62400 0.02248 0.00000 0.03588 0.03538 1.65938 A25 2.10618 -0.00751 0.00000 0.00850 0.00597 2.11215 A26 2.12465 0.00304 0.00000 -0.00203 -0.00079 2.12386 A27 1.54521 0.01636 0.00000 0.03851 0.03833 1.58354 A28 1.70881 -0.02895 0.00000 -0.07554 -0.07551 1.63330 A29 2.03629 0.00237 0.00000 -0.00626 -0.00497 2.03132 D1 -0.03367 0.00533 0.00000 -0.01621 -0.01635 -0.05002 D2 2.98718 0.00992 0.00000 0.03937 0.03906 3.02624 D3 -3.00160 -0.00297 0.00000 -0.06645 -0.06640 -3.06801 D4 0.01925 0.00162 0.00000 -0.01088 -0.01100 0.00825 D5 1.13277 0.03058 0.00000 0.20234 0.20236 1.33513 D6 -0.43983 -0.00139 0.00000 0.13577 0.13577 -0.30405 D7 2.89974 0.01111 0.00000 0.13516 0.13507 3.03481 D8 -1.82995 0.02171 0.00000 0.15158 0.15151 -1.67844 D9 2.88064 -0.01026 0.00000 0.08501 0.08492 2.96556 D10 -0.06298 0.00224 0.00000 0.08440 0.08422 0.02124 D11 -0.17530 -0.00530 0.00000 -0.11114 -0.11126 -0.28656 D12 2.99285 0.00026 0.00000 -0.12194 -0.12181 2.87104 D13 2.96369 -0.00979 0.00000 -0.09524 -0.09530 2.86840 D14 -0.15134 -0.00423 0.00000 -0.10604 -0.10585 -0.25719 D15 0.00133 -0.00264 0.00000 0.00241 0.00239 0.00371 D16 3.12842 -0.00240 0.00000 0.00501 0.00500 3.13342 D17 -3.13752 0.00210 0.00000 -0.01441 -0.01440 3.13127 D18 -0.01043 0.00234 0.00000 -0.01181 -0.01179 -0.02222 D19 -0.24638 0.00249 0.00000 0.23100 0.23090 -0.01548 D20 3.09378 0.00539 0.00000 0.10420 0.10414 -3.08527 D21 2.89267 -0.00189 0.00000 0.24655 0.24657 3.13924 D22 -0.05036 0.00100 0.00000 0.11974 0.11981 0.06945 D23 0.33075 -0.00131 0.00000 -0.17803 -0.17856 0.15220 D24 -3.01757 -0.00435 0.00000 -0.04675 -0.04687 -3.06443 D25 -2.93504 0.00335 0.00000 -0.12177 -0.12206 -3.05710 D26 -0.00017 0.00031 0.00000 0.00951 0.00963 0.00946 D27 1.94389 0.00216 0.00000 -0.10439 -0.10439 1.83950 D28 -0.90686 0.00591 0.00000 -0.09175 -0.09163 -0.99849 D29 1.19877 -0.00080 0.00000 -0.08137 -0.08137 1.11740 D30 -3.04711 0.00273 0.00000 -0.08533 -0.08545 -3.13256 D31 -0.01343 0.00289 0.00000 -0.00890 -0.00871 -0.02214 D32 3.13304 0.00283 0.00000 -0.00411 -0.00392 3.12913 D33 3.10036 -0.00280 0.00000 0.00262 0.00242 3.10279 D34 -0.03635 -0.00286 0.00000 0.00741 0.00722 -0.02913 D35 0.49977 0.00308 0.00000 -0.07220 -0.07263 0.42713 D36 -1.11771 -0.03274 0.00000 -0.13676 -0.13708 -1.25480 D37 -2.83013 -0.00866 0.00000 -0.07126 -0.07159 -2.90172 D38 -2.61617 0.00847 0.00000 -0.08249 -0.08275 -2.69892 D39 2.04953 -0.02735 0.00000 -0.14704 -0.14719 1.90234 D40 0.33711 -0.00327 0.00000 -0.08155 -0.08170 0.25541 Item Value Threshold Converged? Maximum Force 0.090057 0.000450 NO RMS Force 0.013353 0.000300 NO Maximum Displacement 0.755070 0.001800 NO RMS Displacement 0.173869 0.001200 NO Predicted change in Energy=-1.970613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031740 -1.663591 1.142032 2 6 0 -1.132325 0.875784 0.385288 3 6 0 0.302174 -0.461572 1.901811 4 1 0 0.520791 -2.585675 1.442663 5 1 0 0.951228 -0.548425 2.774785 6 16 0 1.502452 0.434358 -0.754071 7 8 0 0.882400 -0.780068 -1.180883 8 8 0 2.747502 0.734264 -0.151746 9 6 0 -1.538989 -0.390472 -0.283142 10 6 0 -2.608149 -0.486906 -1.086878 11 1 0 -3.272699 0.337747 -1.300206 12 1 0 -2.898099 -1.402799 -1.581612 13 6 0 -1.589269 2.079533 0.003992 14 1 0 -2.284715 2.225553 -0.808440 15 1 0 -1.305958 3.002397 0.486986 16 6 0 -0.173051 0.740522 1.494660 17 1 0 0.088195 1.656929 2.024802 18 6 0 -0.700659 -1.579787 0.000946 19 1 0 -0.844592 -2.441510 -0.652101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.894156 0.000000 3 C 1.447498 2.479144 0.000000 4 H 1.086180 3.979012 2.184130 0.000000 5 H 2.180582 3.475523 1.091282 2.471884 0.000000 6 S 3.187411 2.904315 3.049110 3.861333 3.704394 7 O 2.626817 3.042014 3.152952 3.205303 3.963042 8 O 3.846938 3.919374 3.409802 4.303763 3.665579 9 C 2.473690 1.488482 2.858139 3.469872 3.946776 10 C 3.649882 2.490432 4.171677 4.538025 5.252179 11 H 4.570470 2.776972 4.865341 5.519084 5.935689 12 H 4.008765 3.489784 4.823058 4.715319 5.875837 13 C 4.234830 1.342831 3.692762 5.318486 4.586674 14 H 4.929072 2.138893 4.610651 6.007183 5.568283 15 H 4.897955 2.136111 4.072702 5.956247 4.789285 16 C 2.438452 1.472823 1.355227 3.398191 2.136377 17 H 3.436325 2.188118 2.132829 4.304151 2.484127 18 C 1.358494 2.522674 2.422678 2.140630 3.389191 19 H 2.142901 3.487608 3.428950 2.504613 4.307236 6 7 8 9 10 6 S 0.000000 7 O 1.428797 0.000000 8 O 1.415235 2.613604 0.000000 9 C 3.186295 2.611675 4.433542 0.000000 10 C 4.225698 3.504100 5.572139 1.341043 0.000000 11 H 4.807250 4.304485 6.141580 2.137866 1.080364 12 H 4.839918 3.852343 6.203577 2.134949 1.080598 13 C 3.583294 3.961110 4.543301 2.487147 2.968960 14 H 4.189746 4.382133 5.289462 2.770493 2.745828 15 H 4.002775 4.677364 4.688597 3.486970 4.043264 16 C 2.820964 3.253413 3.352659 2.511078 3.755079 17 H 3.349170 4.104403 3.558171 3.488005 4.642074 18 C 3.079046 2.131278 4.155473 1.482557 2.452809 19 H 3.713439 2.454079 4.820689 2.196605 2.668266 11 12 13 14 15 11 H 0.000000 12 H 1.802502 0.000000 13 C 2.751125 4.043985 0.000000 14 H 2.186723 3.760183 1.079358 0.000000 15 H 3.763307 5.120523 1.079456 1.799883 0.000000 16 C 4.193008 4.634992 2.453714 3.459582 2.723043 17 H 4.908312 5.593398 2.660103 3.739157 2.473625 18 C 3.461983 2.713772 3.765669 4.200590 4.647476 19 H 3.747000 2.481894 4.628697 4.886704 5.580905 16 17 18 19 16 C 0.000000 17 H 1.090460 0.000000 18 C 2.809517 3.898027 0.000000 19 H 3.896778 4.983283 1.090758 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 -0.024806 -1.774793 0.976612 2 6 0 -1.067906 0.879546 0.484108 3 6 0 0.332174 -0.661422 1.829970 4 1 0 0.420909 -2.744408 1.179032 5 1 0 0.999305 -0.859919 2.670465 6 16 0 1.506175 0.404645 -0.774313 7 8 0 0.808744 -0.732581 -1.285944 8 8 0 2.781975 0.583869 -0.188562 9 6 0 -1.561869 -0.298765 -0.279542 10 6 0 -2.656480 -0.266785 -1.053621 11 1 0 -3.280309 0.607291 -1.172009 12 1 0 -3.009892 -1.118280 -1.617314 13 6 0 -1.468311 2.134850 0.225100 14 1 0 -2.176823 2.389202 -0.548417 15 1 0 -1.121465 2.994675 0.777932 16 6 0 -0.087282 0.595506 1.545666 17 1 0 0.238486 1.445844 2.145586 18 6 0 -0.782688 -1.550965 -0.128387 19 1 0 -0.991750 -2.342048 -0.849660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196548 0.9020859 0.8545452 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 343.6862508532 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998455 -0.010578 0.054018 -0.007638 Ang= -6.37 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) = 0.414572757506E-03 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001265220 0.000643568 -0.002646709 2 6 0.000512661 -0.000653364 -0.000012008 3 6 -0.000766841 0.001799196 0.000816750 4 1 -0.000174211 -0.000080779 0.000417311 5 1 -0.000213697 -0.000182132 -0.000089280 6 16 0.001708723 -0.002075359 -0.001399302 7 8 0.011132287 0.007313464 -0.007727463 8 8 -0.000608378 0.000132073 -0.000603530 9 6 0.002142545 0.000715571 -0.001751894 10 6 -0.000413860 0.000014301 0.000286635 11 1 -0.000041349 -0.000070851 0.000074958 12 1 0.000044780 0.000047229 -0.000020194 13 6 -0.000475857 -0.000014918 0.000582726 14 1 -0.000030607 -0.000007704 0.000012113 15 1 0.000000020 -0.000012473 -0.000024356 16 6 -0.000291611 -0.000554228 0.001444706 17 1 -0.000200627 -0.000130142 -0.000096240 18 6 -0.015192665 -0.007317048 0.011818580 19 1 0.001603467 0.000433595 -0.001082803 ------------------------------------------------------------------- Cartesian Forces: Max 0.015192665 RMS 0.003507105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016496748 RMS 0.002021713 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 --- -0.05344 -0.00156 0.00265 0.00469 0.00980 Eigenvalues --- 0.01451 0.01710 0.01854 0.01923 0.01963 Eigenvalues --- 0.02182 0.02234 0.02598 0.02804 0.04304 Eigenvalues --- 0.04427 0.04477 0.06936 0.07387 0.08541 Eigenvalues --- 0.08607 0.08944 0.10247 0.10659 0.10774 Eigenvalues --- 0.10878 0.11162 0.12945 0.14848 0.14974 Eigenvalues --- 0.16203 0.17713 0.23838 0.26125 0.26482 Eigenvalues --- 0.26886 0.26957 0.27272 0.27969 0.27999 Eigenvalues --- 0.28123 0.37143 0.38027 0.38961 0.43375 Eigenvalues --- 0.50015 0.54924 0.61758 0.69403 0.75363 Eigenvalues --- 0.76854 Eigenvectors required to have negative eigenvalues: D21 D19 A11 D23 R11 1 -0.38936 -0.32744 0.32243 0.24901 0.23086 D12 D22 D25 D6 D28 1 0.21210 -0.20535 0.18781 -0.18220 0.16780 RFO step: Lambda0=7.279802408D-04 Lambda=-1.58594762D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.02877370 RMS(Int)= 0.00989805 Iteration 2 RMS(Cart)= 0.01533568 RMS(Int)= 0.00015093 Iteration 3 RMS(Cart)= 0.00002758 RMS(Int)= 0.00015058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73537 0.00112 0.00000 0.01708 0.01707 2.75245 R2 2.05258 0.00011 0.00000 0.00221 0.00221 2.05479 R3 2.56718 -0.00048 0.00000 -0.01756 -0.01753 2.54966 R4 2.81282 0.00004 0.00000 0.00029 0.00029 2.81312 R5 2.53758 -0.00002 0.00000 -0.00005 -0.00005 2.53753 R6 2.78323 -0.00009 0.00000 0.00173 0.00169 2.78492 R7 2.06222 -0.00018 0.00000 -0.00098 -0.00098 2.06125 R8 2.56101 -0.00126 0.00000 -0.01018 -0.01022 2.55079 R9 2.70003 -0.00177 0.00000 -0.02312 -0.02312 2.67692 R10 2.67441 -0.00076 0.00000 -0.00412 -0.00412 2.67029 R11 4.02753 0.01650 0.00000 0.29256 0.29256 4.32009 R12 2.53420 0.00012 0.00000 0.00135 0.00135 2.53556 R13 2.80163 -0.00019 0.00000 -0.00888 -0.00883 2.79280 R14 2.04159 -0.00004 0.00000 -0.00050 -0.00050 2.04109 R15 2.04203 -0.00004 0.00000 -0.00012 -0.00012 2.04192 R16 2.03969 0.00001 0.00000 0.00061 0.00061 2.04030 R17 2.03988 -0.00002 0.00000 0.00024 0.00024 2.04011 R18 2.06067 -0.00020 0.00000 0.00000 0.00000 2.06067 R19 2.06123 0.00009 0.00000 -0.00236 -0.00236 2.05887 A1 2.06639 -0.00045 0.00000 -0.00945 -0.00938 2.05701 A2 2.08333 0.00067 0.00000 0.00732 0.00710 2.09043 A3 2.12656 -0.00012 0.00000 0.00361 0.00368 2.13024 A4 2.14374 -0.00006 0.00000 0.00056 0.00069 2.14444 A5 2.02424 0.00038 0.00000 0.00273 0.00246 2.02670 A6 2.11512 -0.00032 0.00000 -0.00331 -0.00318 2.11194 A7 2.05434 -0.00021 0.00000 -0.00416 -0.00404 2.05029 A8 2.10991 0.00006 0.00000 -0.00047 -0.00075 2.10916 A9 2.11704 0.00016 0.00000 0.00515 0.00528 2.12232 A10 2.33095 0.00072 0.00000 0.01821 0.01821 2.34917 A11 2.06647 0.00663 0.00000 -0.02276 -0.02276 2.04372 A12 2.15093 -0.00034 0.00000 -0.00477 -0.00469 2.14623 A13 2.02851 0.00041 0.00000 0.00526 0.00510 2.03361 A14 2.10363 -0.00008 0.00000 -0.00055 -0.00047 2.10317 A15 2.15779 0.00003 0.00000 0.00092 0.00092 2.15872 A16 2.15229 -0.00002 0.00000 -0.00086 -0.00086 2.15143 A17 1.97307 -0.00001 0.00000 -0.00007 -0.00007 1.97300 A18 2.15826 -0.00001 0.00000 -0.00061 -0.00061 2.15765 A19 2.15319 0.00002 0.00000 0.00065 0.00065 2.15384 A20 1.97168 0.00000 0.00000 -0.00004 -0.00004 1.97164 A21 2.13666 -0.00045 0.00000 -0.00207 -0.00249 2.13417 A22 2.03203 0.00012 0.00000 0.00015 0.00019 2.03222 A23 2.11222 0.00033 0.00000 0.00370 0.00374 2.11596 A24 1.65938 0.00106 0.00000 -0.03683 -0.03676 1.62262 A25 2.11215 -0.00088 0.00000 0.00588 0.00503 2.11717 A26 2.12386 0.00049 0.00000 0.00483 0.00425 2.12812 A27 1.58354 0.00105 0.00000 -0.01624 -0.01615 1.56738 A28 1.63330 -0.00259 0.00000 -0.00393 -0.00390 1.62939 A29 2.03132 0.00048 0.00000 0.00031 -0.00018 2.03114 D1 -0.05002 0.00041 0.00000 -0.01233 -0.01234 -0.06236 D2 3.02624 0.00077 0.00000 -0.00314 -0.00317 3.02307 D3 -3.06801 -0.00051 0.00000 -0.02589 -0.02581 -3.09381 D4 0.00825 -0.00015 0.00000 -0.01670 -0.01664 -0.00839 D5 1.33513 0.00244 0.00000 0.01951 0.01949 1.35462 D6 -0.30405 0.00068 0.00000 0.06022 0.06033 -0.24373 D7 3.03481 0.00012 0.00000 -0.00770 -0.00779 3.02702 D8 -1.67844 0.00150 0.00000 0.00640 0.00638 -1.67206 D9 2.96556 -0.00026 0.00000 0.04712 0.04722 3.01278 D10 0.02124 -0.00081 0.00000 -0.02080 -0.02090 0.00034 D11 -0.28656 -0.00025 0.00000 -0.01183 -0.01188 -0.29844 D12 2.87104 0.00059 0.00000 -0.00764 -0.00768 2.86336 D13 2.86840 -0.00084 0.00000 -0.00942 -0.00949 2.85891 D14 -0.25719 0.00000 0.00000 -0.00523 -0.00529 -0.26248 D15 0.00371 -0.00029 0.00000 0.00020 0.00019 0.00391 D16 3.13342 -0.00030 0.00000 0.00033 0.00032 3.13374 D17 3.13127 0.00034 0.00000 -0.00228 -0.00227 3.12900 D18 -0.02222 0.00033 0.00000 -0.00215 -0.00214 -0.02436 D19 -0.01548 0.00025 0.00000 0.04760 0.04757 0.03209 D20 -3.08527 0.00028 0.00000 0.01932 0.01935 -3.06592 D21 3.13924 -0.00034 0.00000 0.04994 0.04988 -3.09407 D22 0.06945 -0.00031 0.00000 0.02165 0.02166 0.09111 D23 0.15220 -0.00026 0.00000 -0.03953 -0.03952 0.11268 D24 -3.06443 -0.00030 0.00000 -0.01012 -0.01012 -3.07456 D25 -3.05710 0.00010 0.00000 -0.03037 -0.03033 -3.08742 D26 0.00946 0.00006 0.00000 -0.00096 -0.00093 0.00853 D27 1.83950 0.00060 0.00000 0.00966 0.00966 1.84916 D28 -0.99849 0.00071 0.00000 -0.01607 -0.01617 -1.01466 D29 1.11740 0.00001 0.00000 -0.01449 -0.01427 1.10313 D30 -3.13256 0.00045 0.00000 -0.01560 -0.01572 3.13490 D31 -0.02214 0.00035 0.00000 0.00080 0.00080 -0.02134 D32 3.12913 0.00039 0.00000 0.00075 0.00075 3.12987 D33 3.10279 -0.00052 0.00000 -0.00352 -0.00351 3.09927 D34 -0.02913 -0.00048 0.00000 -0.00357 -0.00356 -0.03270 D35 0.42713 -0.00069 0.00000 -0.04862 -0.04871 0.37842 D36 -1.25480 -0.00250 0.00000 0.00383 0.00383 -1.25096 D37 -2.90172 -0.00015 0.00000 0.01631 0.01624 -2.88548 D38 -2.69892 0.00012 0.00000 -0.04451 -0.04458 -2.74350 D39 1.90234 -0.00168 0.00000 0.00794 0.00796 1.91030 D40 0.25541 0.00066 0.00000 0.02042 0.02037 0.27578 Item Value Threshold Converged? Maximum Force 0.016497 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.150179 0.001800 NO RMS Displacement 0.037870 0.001200 NO Predicted change in Energy=-4.964104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017937 -1.673480 1.140796 2 6 0 -1.139380 0.863573 0.392986 3 6 0 0.293117 -0.466690 1.908536 4 1 0 0.527067 -2.588746 1.433036 5 1 0 0.950712 -0.559761 2.773796 6 16 0 1.547416 0.463786 -0.785832 7 8 0 0.961871 -0.747441 -1.229361 8 8 0 2.769775 0.805806 -0.164874 9 6 0 -1.556870 -0.403443 -0.267631 10 6 0 -2.624151 -0.487998 -1.076382 11 1 0 -3.275002 0.344891 -1.298421 12 1 0 -2.925375 -1.402598 -1.566616 13 6 0 -1.569252 2.070714 -0.008436 14 1 0 -2.249519 2.219120 -0.833616 15 1 0 -1.277724 2.994310 0.468510 16 6 0 -0.197199 0.728798 1.518142 17 1 0 0.055316 1.645283 2.052365 18 6 0 -0.744328 -1.601531 0.029864 19 1 0 -0.886435 -2.458315 -0.627977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.887082 0.000000 3 C 1.456534 2.473568 0.000000 4 H 1.087349 3.972059 2.187225 0.000000 5 H 2.185664 3.473129 1.090766 2.468581 0.000000 6 S 3.258697 2.961133 3.114269 3.909276 3.751621 7 O 2.714075 3.105258 3.220629 3.266162 4.007570 8 O 3.927372 3.949182 3.471615 4.371045 3.716120 9 C 2.465092 1.488637 2.856948 3.465632 3.944956 10 C 3.647174 2.488037 4.173804 4.543181 5.254395 11 H 4.568047 2.773224 4.865666 5.524746 5.937845 12 H 4.008310 3.487887 4.828177 4.724851 5.879933 13 C 4.225979 1.342803 3.685325 5.308763 4.583714 14 H 4.918536 2.138801 4.604125 5.996892 5.565706 15 H 4.890702 2.136559 4.064448 5.946267 4.786616 16 C 2.441233 1.473718 1.349818 3.396749 2.134187 17 H 3.441881 2.189043 2.130180 4.305011 2.486849 18 C 1.349220 2.522827 2.427666 2.135399 3.389338 19 H 2.135981 3.484435 3.433921 2.502554 4.307167 6 7 8 9 10 6 S 0.000000 7 O 1.416563 0.000000 8 O 1.413057 2.610407 0.000000 9 C 3.264538 2.717962 4.493629 0.000000 10 C 4.288622 3.598648 5.621317 1.341759 0.000000 11 H 4.851041 4.375964 6.167390 2.138811 1.080099 12 H 4.909061 3.956471 6.267110 2.135060 1.080537 13 C 3.591682 3.979854 4.522347 2.487727 2.966534 14 H 4.183323 4.389776 5.257184 2.770910 2.743679 15 H 3.994789 4.679664 4.644671 3.487772 4.040547 16 C 2.902104 3.327386 3.411951 2.513893 3.755295 17 H 3.417259 4.161333 3.604047 3.489814 4.638910 18 C 3.191079 2.286095 4.264049 1.477884 2.448973 19 H 3.806209 2.589400 4.923091 2.191309 2.665122 11 12 13 14 15 11 H 0.000000 12 H 1.802190 0.000000 13 C 2.748110 4.041150 0.000000 14 H 2.186411 3.756451 1.079680 0.000000 15 H 3.759067 5.117548 1.079581 1.800232 0.000000 16 C 4.189664 4.636975 2.452286 3.458878 2.720625 17 H 4.899980 5.592060 2.658404 3.737705 2.470924 18 C 3.457920 2.710220 3.763954 4.196257 4.647437 19 H 3.743356 2.480496 4.621924 4.876340 5.575528 16 17 18 19 16 C 0.000000 17 H 1.090460 0.000000 18 C 2.818644 3.907907 0.000000 19 H 3.903661 4.991057 1.089509 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 -0.142941 -1.853073 0.849426 2 6 0 -1.064680 0.864166 0.529653 3 6 0 0.238170 -0.814079 1.796387 4 1 0 0.280772 -2.845132 0.985857 5 1 0 0.882559 -1.102758 2.627770 6 16 0 1.577937 0.419141 -0.730046 7 8 0 0.886534 -0.648270 -1.353943 8 8 0 2.824655 0.546699 -0.077244 9 6 0 -1.593219 -0.238424 -0.319454 10 6 0 -2.661792 -0.096731 -1.118449 11 1 0 -3.234256 0.815807 -1.197011 12 1 0 -3.043146 -0.890516 -1.744575 13 6 0 -1.382844 2.153522 0.331028 14 1 0 -2.044915 2.492221 -0.451694 15 1 0 -1.010303 2.959142 0.945589 16 6 0 -0.141270 0.467469 1.607517 17 1 0 0.191636 1.260433 2.277953 18 6 0 -0.892877 -1.536513 -0.226577 19 1 0 -1.110134 -2.260906 -1.010849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4016312 0.8778784 0.8347458 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 341.9133184871 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999107 -0.036703 0.012941 0.016423 Ang= -4.84 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) = -0.371928539124E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005050845 0.002065272 0.002126111 2 6 0.000473218 -0.000519214 0.000078317 3 6 -0.000309642 -0.002513875 0.000541235 4 1 -0.000303345 0.000002832 0.000503485 5 1 -0.000301789 -0.000292836 -0.000012828 6 16 0.003496486 0.001628692 -0.000585933 7 8 0.006003277 0.001521791 -0.006863366 8 8 -0.000376823 0.000308330 -0.000199752 9 6 0.000585529 0.001886311 -0.002128385 10 6 -0.000221606 0.000064034 0.000294136 11 1 0.000001517 -0.000026333 0.000003610 12 1 0.000020582 0.000037046 -0.000003255 13 6 -0.000576406 -0.000105248 0.000519790 14 1 0.000039788 0.000004450 0.000016542 15 1 0.000002767 -0.000047722 -0.000030858 16 6 -0.001326385 0.001439453 0.000674474 17 1 -0.000347692 0.000000433 0.000085656 18 6 -0.012857293 -0.005174738 0.006000405 19 1 0.000946973 -0.000278676 -0.001019383 ------------------------------------------------------------------- Cartesian Forces: Max 0.012857293 RMS 0.002604649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012314256 RMS 0.001772730 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05340 0.00255 0.00465 0.00975 0.01210 Eigenvalues --- 0.01458 0.01710 0.01857 0.01934 0.01964 Eigenvalues --- 0.02182 0.02271 0.02651 0.02819 0.04300 Eigenvalues --- 0.04427 0.04477 0.06936 0.07384 0.08541 Eigenvalues --- 0.08607 0.08932 0.10253 0.10657 0.10773 Eigenvalues --- 0.10877 0.11153 0.12924 0.14834 0.14976 Eigenvalues --- 0.16193 0.17712 0.23845 0.26126 0.26482 Eigenvalues --- 0.26886 0.26957 0.27270 0.27969 0.27997 Eigenvalues --- 0.28123 0.37146 0.38011 0.39011 0.43566 Eigenvalues --- 0.50256 0.55049 0.61797 0.69780 0.75363 Eigenvalues --- 0.76865 Eigenvectors required to have negative eigenvalues: D21 D19 A11 D23 R11 1 0.38691 0.32586 -0.32163 -0.24738 -0.24296 D12 D22 D25 D6 D28 1 -0.21137 0.20459 -0.18589 0.18130 -0.16822 RFO step: Lambda0=4.057124233D-04 Lambda=-6.60175837D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.02976915 RMS(Int)= 0.00984130 Iteration 2 RMS(Cart)= 0.01534425 RMS(Int)= 0.00019569 Iteration 3 RMS(Cart)= 0.00003287 RMS(Int)= 0.00019535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75245 -0.00137 0.00000 0.00779 0.00779 2.76024 R2 2.05479 -0.00001 0.00000 0.00106 0.00106 2.05585 R3 2.54966 0.00417 0.00000 -0.00667 -0.00671 2.54295 R4 2.81312 0.00003 0.00000 -0.00057 -0.00056 2.81256 R5 2.53753 -0.00011 0.00000 0.00046 0.00046 2.53799 R6 2.78492 0.00031 0.00000 -0.00068 -0.00063 2.78429 R7 2.06125 -0.00017 0.00000 -0.00101 -0.00101 2.06023 R8 2.55079 0.00159 0.00000 -0.00598 -0.00594 2.54484 R9 2.67692 0.00270 0.00000 -0.01212 -0.01212 2.66480 R10 2.67029 -0.00034 0.00000 -0.00572 -0.00572 2.66457 R11 4.32009 0.01231 0.00000 0.29246 0.29246 4.61256 R12 2.53556 -0.00002 0.00000 0.00100 0.00100 2.53656 R13 2.79280 0.00136 0.00000 -0.00493 -0.00498 2.78782 R14 2.04109 -0.00002 0.00000 -0.00035 -0.00035 2.04074 R15 2.04192 -0.00004 0.00000 -0.00010 -0.00010 2.04182 R16 2.04030 -0.00004 0.00000 0.00016 0.00016 2.04046 R17 2.04011 -0.00005 0.00000 0.00008 0.00008 2.04019 R18 2.06067 -0.00004 0.00000 -0.00060 -0.00060 2.06007 R19 2.05887 0.00071 0.00000 0.00049 0.00049 2.05936 A1 2.05701 -0.00030 0.00000 -0.00548 -0.00543 2.05159 A2 2.09043 0.00032 0.00000 0.00652 0.00587 2.09631 A3 2.13024 0.00010 0.00000 0.00238 0.00243 2.13267 A4 2.14444 -0.00026 0.00000 -0.00107 -0.00089 2.14354 A5 2.02670 0.00057 0.00000 0.00507 0.00469 2.03139 A6 2.11194 -0.00030 0.00000 -0.00390 -0.00372 2.10822 A7 2.05029 -0.00030 0.00000 -0.00312 -0.00297 2.04732 A8 2.10916 0.00007 0.00000 -0.00034 -0.00075 2.10841 A9 2.12232 0.00026 0.00000 0.00422 0.00438 2.12670 A10 2.34917 0.00106 0.00000 0.02417 0.02417 2.37334 A11 2.04372 0.00660 0.00000 -0.03753 -0.03753 2.00619 A12 2.14623 -0.00023 0.00000 -0.00288 -0.00266 2.14357 A13 2.03361 0.00006 0.00000 0.00314 0.00265 2.03626 A14 2.10317 0.00016 0.00000 -0.00043 -0.00021 2.10296 A15 2.15872 0.00001 0.00000 0.00087 0.00087 2.15959 A16 2.15143 0.00000 0.00000 -0.00083 -0.00083 2.15060 A17 1.97300 -0.00001 0.00000 -0.00003 -0.00003 1.97298 A18 2.15765 0.00002 0.00000 0.00013 0.00013 2.15779 A19 2.15384 -0.00001 0.00000 -0.00004 -0.00004 2.15380 A20 1.97164 0.00000 0.00000 -0.00007 -0.00007 1.97157 A21 2.13417 0.00004 0.00000 -0.00133 -0.00180 2.13237 A22 2.03222 -0.00017 0.00000 -0.00047 -0.00043 2.03178 A23 2.11596 0.00013 0.00000 0.00296 0.00299 2.11895 A24 1.62262 0.00125 0.00000 -0.03577 -0.03569 1.58694 A25 2.11717 -0.00092 0.00000 0.00747 0.00637 2.12355 A26 2.12812 0.00039 0.00000 -0.00062 -0.00121 2.12690 A27 1.56738 0.00143 0.00000 -0.00996 -0.00983 1.55755 A28 1.62939 -0.00278 0.00000 -0.01319 -0.01326 1.61613 A29 2.03114 0.00053 0.00000 0.00063 0.00024 2.03139 D1 -0.06236 0.00056 0.00000 -0.00437 -0.00435 -0.06671 D2 3.02307 0.00106 0.00000 0.01073 0.01075 3.03381 D3 -3.09381 -0.00070 0.00000 -0.03857 -0.03846 -3.13227 D4 -0.00839 -0.00019 0.00000 -0.02346 -0.02336 -0.03175 D5 1.35462 0.00311 0.00000 0.04751 0.04747 1.40209 D6 -0.24373 0.00073 0.00000 0.08048 0.08063 -0.16309 D7 3.02702 0.00064 0.00000 0.00922 0.00931 3.03633 D8 -1.67206 0.00182 0.00000 0.01232 0.01223 -1.65983 D9 3.01278 -0.00055 0.00000 0.04530 0.04539 3.05817 D10 0.00034 -0.00064 0.00000 -0.02597 -0.02593 -0.02559 D11 -0.29844 -0.00030 0.00000 0.00329 0.00333 -0.29511 D12 2.86336 0.00059 0.00000 0.01324 0.01329 2.87665 D13 2.85891 -0.00100 0.00000 -0.00388 -0.00385 2.85506 D14 -0.26248 -0.00011 0.00000 0.00607 0.00611 -0.25637 D15 0.00391 -0.00039 0.00000 -0.00619 -0.00617 -0.00226 D16 3.13374 -0.00036 0.00000 -0.00353 -0.00352 3.13022 D17 3.12900 0.00036 0.00000 0.00140 0.00139 3.13039 D18 -0.02436 0.00039 0.00000 0.00406 0.00404 -0.02032 D19 0.03209 0.00040 0.00000 0.04897 0.04897 0.08106 D20 -3.06592 0.00050 0.00000 0.01869 0.01874 -3.04719 D21 -3.09407 -0.00029 0.00000 0.04192 0.04192 -3.05214 D22 0.09111 -0.00019 0.00000 0.01164 0.01169 0.10279 D23 0.11268 -0.00027 0.00000 -0.04343 -0.04342 0.06925 D24 -3.07456 -0.00039 0.00000 -0.01180 -0.01178 -3.08634 D25 -3.08742 0.00024 0.00000 -0.02794 -0.02788 -3.11530 D26 0.00853 0.00012 0.00000 0.00369 0.00376 0.01229 D27 1.84916 0.00011 0.00000 -0.01653 -0.01653 1.83262 D28 -1.01466 0.00055 0.00000 -0.02827 -0.02803 -1.04269 D29 1.10313 -0.00025 0.00000 -0.02236 -0.02239 1.08074 D30 3.13490 0.00031 0.00000 -0.02270 -0.02290 3.11201 D31 -0.02134 0.00046 0.00000 0.00792 0.00792 -0.01342 D32 3.12987 0.00044 0.00000 0.00531 0.00531 3.13518 D33 3.09927 -0.00047 0.00000 -0.00238 -0.00238 3.09689 D34 -0.03270 -0.00048 0.00000 -0.00499 -0.00499 -0.03769 D35 0.37842 -0.00067 0.00000 -0.07155 -0.07162 0.30680 D36 -1.25096 -0.00298 0.00000 -0.02384 -0.02382 -1.27479 D37 -2.88548 -0.00059 0.00000 -0.00418 -0.00414 -2.88962 D38 -2.74350 0.00020 0.00000 -0.06183 -0.06188 -2.80537 D39 1.91030 -0.00210 0.00000 -0.01412 -0.01408 1.89622 D40 0.27578 0.00028 0.00000 0.00554 0.00560 0.28139 Item Value Threshold Converged? Maximum Force 0.012314 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.157338 0.001800 NO RMS Displacement 0.038653 0.001200 NO Predicted change in Energy=-2.998679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015353 -1.675101 1.143889 2 6 0 -1.146473 0.855118 0.405090 3 6 0 0.287939 -0.467307 1.918778 4 1 0 0.537482 -2.585416 1.430692 5 1 0 0.950379 -0.564087 2.779246 6 16 0 1.594681 0.466651 -0.850429 7 8 0 1.045131 -0.752440 -1.298015 8 8 0 2.774815 0.864897 -0.189474 9 6 0 -1.569277 -0.409619 -0.255849 10 6 0 -2.627700 -0.482137 -1.078178 11 1 0 -3.260819 0.359637 -1.316472 12 1 0 -2.936950 -1.395364 -1.565857 13 6 0 -1.561139 2.064799 -0.005398 14 1 0 -2.227067 2.216718 -0.841674 15 1 0 -1.268630 2.987332 0.473097 16 6 0 -0.224917 0.721045 1.546852 17 1 0 0.013168 1.636942 2.088014 18 6 0 -0.785912 -1.618011 0.064286 19 1 0 -0.932087 -2.477377 -0.589713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.880568 0.000000 3 C 1.460658 2.469331 0.000000 4 H 1.087910 3.965456 2.187896 0.000000 5 H 2.187011 3.470957 1.090229 2.464722 0.000000 6 S 3.325460 3.039927 3.201306 3.954276 3.827805 7 O 2.806179 3.207481 3.316986 3.326162 4.082709 8 O 3.980462 3.966118 3.521938 4.419871 3.766147 9 C 2.464095 1.488342 2.860346 3.466547 3.947699 10 C 3.653282 2.486437 4.181257 4.553744 5.262041 11 H 4.574586 2.771234 4.872819 5.536004 5.946626 12 H 4.017097 3.486418 4.837756 4.739958 5.889165 13 C 4.218180 1.343047 3.678736 5.300100 4.579629 14 H 4.910923 2.139172 4.598840 5.988895 5.562382 15 H 4.882301 2.136793 4.055543 5.935870 4.780680 16 C 2.441644 1.473384 1.346674 3.395207 2.133466 17 H 3.443982 2.188207 2.128851 4.305263 2.490119 18 C 1.345671 2.522403 2.432369 2.134083 3.390645 19 H 2.132291 3.484410 3.438222 2.500668 4.307463 6 7 8 9 10 6 S 0.000000 7 O 1.410149 0.000000 8 O 1.410027 2.614660 0.000000 9 C 3.336465 2.835271 4.527684 0.000000 10 C 4.333656 3.689320 5.638392 1.342290 0.000000 11 H 4.878989 4.447276 6.160705 2.139624 1.079911 12 H 4.951224 4.042531 6.295035 2.135028 1.080486 13 C 3.636943 4.049733 4.502681 2.487073 2.962312 14 H 4.203399 4.442006 5.222221 2.770112 2.738660 15 H 4.037835 4.740910 4.614453 3.487266 4.036179 16 C 3.020366 3.446367 3.468993 2.517029 3.756567 17 H 3.536271 4.270748 3.661925 3.490879 4.635672 18 C 3.293895 2.440859 4.348333 1.475249 2.446960 19 H 3.888422 2.717809 5.007205 2.189315 2.663584 11 12 13 14 15 11 H 0.000000 12 H 1.801975 0.000000 13 C 2.741424 4.037402 0.000000 14 H 2.177804 3.751735 1.079766 0.000000 15 H 3.751821 5.113576 1.079624 1.800297 0.000000 16 C 4.188788 4.639318 2.449621 3.456978 2.716311 17 H 4.892957 5.590067 2.654030 3.733344 2.464653 18 C 3.455828 2.708117 3.764163 4.195573 4.648584 19 H 3.741633 2.478525 4.622606 4.875959 5.577264 16 17 18 19 16 C 0.000000 17 H 1.090142 0.000000 18 C 2.825580 3.915192 0.000000 19 H 3.910869 4.999135 1.089766 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 -0.226526 -1.887006 0.783209 2 6 0 -1.083872 0.852868 0.547163 3 6 0 0.138771 -0.895020 1.791199 4 1 0 0.184508 -2.888519 0.890779 5 1 0 0.750672 -1.233798 2.627504 6 16 0 1.651505 0.418297 -0.705839 7 8 0 0.996102 -0.618774 -1.401146 8 8 0 2.838188 0.543464 0.045357 9 6 0 -1.609190 -0.200439 -0.363741 10 6 0 -2.633929 0.010034 -1.204785 11 1 0 -3.164481 0.947546 -1.280907 12 1 0 -3.016737 -0.748014 -1.872820 13 6 0 -1.351471 2.158461 0.381045 14 1 0 -1.962055 2.546520 -0.420511 15 1 0 -0.983932 2.929260 1.041629 16 6 0 -0.230246 0.393092 1.656573 17 1 0 0.079892 1.151059 2.376093 18 6 0 -0.971337 -1.527928 -0.278464 19 1 0 -1.179477 -2.218698 -1.095229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3723046 0.8516686 0.8176684 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 339.9565699957 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.019634 0.016515 0.009057 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679524665850E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9998 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 0.004572752 0.002313931 0.004087599 2 6 -0.000592407 0.000006524 0.000180137 3 6 0.000027240 -0.004610515 0.000429635 4 1 -0.000248333 0.000024792 0.000270784 5 1 -0.000252426 -0.000198472 0.000084300 6 16 0.002879773 0.002888072 -0.000734978 7 8 0.003371898 -0.001026010 -0.005323542 8 8 0.000401701 0.000318338 0.000268614 9 6 -0.000888286 0.001595420 -0.000927664 10 6 0.000099886 0.000086997 0.000071160 11 1 0.000039503 0.000016280 -0.000054434 12 1 -0.000018368 0.000009149 0.000019241 13 6 -0.000299751 -0.000181290 0.000253234 14 1 0.000066685 0.000005880 -0.000004375 15 1 -0.000006245 -0.000031072 -0.000008233 16 6 -0.000852917 0.002440783 -0.000326547 17 1 -0.000461025 0.000110719 0.000401687 18 6 -0.007848625 -0.003231578 0.001689990 19 1 0.000008948 -0.000537946 -0.000376609 ------------------------------------------------------------------- Cartesian Forces: Max 0.007848625 RMS 0.001920528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008995803 RMS 0.001587649 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05227 0.00281 0.00467 0.00955 0.01049 Eigenvalues --- 0.01456 0.01710 0.01856 0.01928 0.01964 Eigenvalues --- 0.02191 0.02272 0.02631 0.02806 0.04281 Eigenvalues --- 0.04425 0.04476 0.06933 0.07364 0.08541 Eigenvalues --- 0.08606 0.08900 0.10247 0.10650 0.10771 Eigenvalues --- 0.10870 0.11137 0.12876 0.14811 0.14973 Eigenvalues --- 0.16167 0.17711 0.23766 0.26125 0.26478 Eigenvalues --- 0.26886 0.26957 0.27268 0.27969 0.27990 Eigenvalues --- 0.28123 0.37106 0.37972 0.39000 0.43524 Eigenvalues --- 0.50227 0.55025 0.61716 0.69709 0.75363 Eigenvalues --- 0.76861 Eigenvectors required to have negative eigenvalues: D21 D19 R11 A11 D23 1 0.38096 0.31751 -0.31332 -0.31248 -0.23829 D12 D22 D25 D7 D28 1 -0.21913 0.20542 -0.17981 0.16758 -0.16232 RFO step: Lambda0=3.593173194D-04 Lambda=-4.36031274D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.03406624 RMS(Int)= 0.00995782 Iteration 2 RMS(Cart)= 0.01563952 RMS(Int)= 0.00013415 Iteration 3 RMS(Cart)= 0.00003348 RMS(Int)= 0.00013374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76024 -0.00226 0.00000 0.00095 0.00095 2.76120 R2 2.05585 -0.00007 0.00000 0.00049 0.00049 2.05634 R3 2.54295 0.00486 0.00000 -0.00043 -0.00048 2.54247 R4 2.81256 0.00015 0.00000 -0.00060 -0.00059 2.81197 R5 2.53799 -0.00019 0.00000 0.00016 0.00016 2.53815 R6 2.78429 0.00075 0.00000 -0.00058 -0.00052 2.78377 R7 2.06023 -0.00007 0.00000 -0.00068 -0.00068 2.05956 R8 2.54484 0.00307 0.00000 -0.00096 -0.00091 2.54394 R9 2.66480 0.00390 0.00000 -0.00429 -0.00429 2.66050 R10 2.66457 0.00055 0.00000 -0.00325 -0.00325 2.66132 R11 4.61256 0.00900 0.00000 0.29409 0.29409 4.90665 R12 2.53656 -0.00012 0.00000 0.00040 0.00040 2.53696 R13 2.78782 0.00187 0.00000 -0.00182 -0.00187 2.78594 R14 2.04074 0.00000 0.00000 -0.00009 -0.00009 2.04065 R15 2.04182 -0.00001 0.00000 0.00000 0.00000 2.04183 R16 2.04046 -0.00004 0.00000 -0.00004 -0.00004 2.04042 R17 2.04019 -0.00003 0.00000 0.00011 0.00011 2.04030 R18 2.06007 0.00019 0.00000 -0.00034 -0.00034 2.05973 R19 2.05936 0.00065 0.00000 0.00094 0.00094 2.06030 A1 2.05159 -0.00010 0.00000 -0.00168 -0.00162 2.04997 A2 2.09631 0.00016 0.00000 0.00355 0.00297 2.09927 A3 2.13267 0.00002 0.00000 0.00031 0.00037 2.13305 A4 2.14354 -0.00017 0.00000 -0.00085 -0.00069 2.14285 A5 2.03139 0.00026 0.00000 0.00268 0.00236 2.03375 A6 2.10822 -0.00009 0.00000 -0.00184 -0.00168 2.10653 A7 2.04732 -0.00020 0.00000 -0.00047 -0.00035 2.04697 A8 2.10841 0.00007 0.00000 -0.00041 -0.00078 2.10763 A9 2.12670 0.00014 0.00000 0.00148 0.00161 2.12831 A10 2.37334 0.00046 0.00000 0.01553 0.01553 2.38888 A11 2.00619 0.00635 0.00000 -0.04216 -0.04216 1.96403 A12 2.14357 -0.00021 0.00000 -0.00135 -0.00114 2.14243 A13 2.03626 0.00009 0.00000 0.00081 0.00038 2.03664 A14 2.10296 0.00011 0.00000 0.00055 0.00077 2.10373 A15 2.15959 -0.00001 0.00000 0.00032 0.00032 2.15991 A16 2.15060 0.00001 0.00000 -0.00029 -0.00029 2.15031 A17 1.97298 -0.00001 0.00000 -0.00002 -0.00002 1.97295 A18 2.15779 0.00002 0.00000 0.00035 0.00035 2.15814 A19 2.15380 -0.00001 0.00000 -0.00035 -0.00035 2.15345 A20 1.97157 0.00000 0.00000 0.00001 0.00001 1.97158 A21 2.13237 0.00016 0.00000 -0.00123 -0.00156 2.13081 A22 2.03178 -0.00016 0.00000 0.00014 0.00024 2.03202 A23 2.11895 0.00000 0.00000 0.00129 0.00139 2.12034 A24 1.58694 0.00143 0.00000 -0.03187 -0.03186 1.55507 A25 2.12355 -0.00075 0.00000 0.00455 0.00397 2.12752 A26 2.12690 0.00032 0.00000 -0.00199 -0.00210 2.12480 A27 1.55755 0.00161 0.00000 0.00320 0.00326 1.56081 A28 1.61613 -0.00239 0.00000 -0.00438 -0.00443 1.61171 A29 2.03139 0.00039 0.00000 -0.00065 -0.00063 2.03075 D1 -0.06671 0.00052 0.00000 -0.00795 -0.00792 -0.07463 D2 3.03381 0.00098 0.00000 0.00828 0.00832 3.04213 D3 -3.13227 -0.00049 0.00000 -0.03946 -0.03940 3.11151 D4 -0.03175 -0.00003 0.00000 -0.02323 -0.02317 -0.05492 D5 1.40209 0.00289 0.00000 0.05411 0.05408 1.45617 D6 -0.16309 0.00013 0.00000 0.06995 0.07003 -0.09307 D7 3.03633 0.00098 0.00000 0.02896 0.02901 3.06534 D8 -1.65983 0.00183 0.00000 0.02117 0.02113 -1.63870 D9 3.05817 -0.00093 0.00000 0.03701 0.03708 3.09525 D10 -0.02559 -0.00008 0.00000 -0.00398 -0.00393 -0.02952 D11 -0.29511 -0.00029 0.00000 -0.00467 -0.00465 -0.29976 D12 2.87665 0.00028 0.00000 -0.00507 -0.00504 2.87161 D13 2.85506 -0.00075 0.00000 -0.00273 -0.00270 2.85236 D14 -0.25637 -0.00017 0.00000 -0.00313 -0.00309 -0.25946 D15 -0.00226 -0.00029 0.00000 -0.00151 -0.00151 -0.00377 D16 3.13022 -0.00024 0.00000 0.00011 0.00011 3.13033 D17 3.13039 0.00019 0.00000 -0.00351 -0.00352 3.12687 D18 -0.02032 0.00024 0.00000 -0.00189 -0.00190 -0.02221 D19 0.08106 0.00014 0.00000 0.04846 0.04846 0.12953 D20 -3.04719 0.00056 0.00000 0.03114 0.03116 -3.01602 D21 -3.05214 -0.00031 0.00000 0.05035 0.05037 -3.00178 D22 0.10279 0.00011 0.00000 0.03303 0.03306 0.13586 D23 0.06925 0.00001 0.00000 -0.03764 -0.03762 0.03163 D24 -3.08634 -0.00043 0.00000 -0.01948 -0.01946 -3.10581 D25 -3.11530 0.00048 0.00000 -0.02072 -0.02067 -3.13598 D26 0.01229 0.00004 0.00000 -0.00255 -0.00251 0.00977 D27 1.83262 -0.00003 0.00000 -0.02389 -0.02389 1.80873 D28 -1.04269 0.00043 0.00000 -0.04061 -0.04035 -1.08305 D29 1.08074 -0.00031 0.00000 -0.03584 -0.03597 1.04477 D30 3.11201 0.00014 0.00000 -0.03638 -0.03650 3.07550 D31 -0.01342 0.00036 0.00000 0.00310 0.00311 -0.01031 D32 3.13518 0.00032 0.00000 0.00202 0.00203 3.13722 D33 3.09689 -0.00024 0.00000 0.00352 0.00351 3.10040 D34 -0.03769 -0.00028 0.00000 0.00244 0.00243 -0.03526 D35 0.30680 -0.00003 0.00000 -0.05613 -0.05616 0.25065 D36 -1.27479 -0.00271 0.00000 -0.02062 -0.02062 -1.29541 D37 -2.88962 -0.00084 0.00000 -0.01732 -0.01729 -2.90691 D38 -2.80537 0.00053 0.00000 -0.05648 -0.05650 -2.86187 D39 1.89622 -0.00214 0.00000 -0.02098 -0.02097 1.87526 D40 0.28139 -0.00027 0.00000 -0.01767 -0.01763 0.26375 Item Value Threshold Converged? Maximum Force 0.008996 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.181695 0.001800 NO RMS Displacement 0.043168 0.001200 NO Predicted change in Energy=-2.032832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016160 -1.675047 1.147493 2 6 0 -1.157269 0.848439 0.420932 3 6 0 0.280154 -0.470785 1.931750 4 1 0 0.550958 -2.581359 1.424440 5 1 0 0.942606 -0.569753 2.791504 6 16 0 1.644018 0.470404 -0.928609 7 8 0 1.141280 -0.767340 -1.372866 8 8 0 2.772310 0.926970 -0.220203 9 6 0 -1.584826 -0.414069 -0.240504 10 6 0 -2.632957 -0.476895 -1.077039 11 1 0 -3.251151 0.371866 -1.329122 12 1 0 -2.947343 -1.388631 -1.564228 13 6 0 -1.549139 2.060805 -0.004056 14 1 0 -2.197002 2.216437 -0.853702 15 1 0 -1.253135 2.982341 0.474338 16 6 0 -0.256023 0.712327 1.578201 17 1 0 -0.040661 1.624134 2.135195 18 6 0 -0.819922 -1.629057 0.094403 19 1 0 -0.980083 -2.494509 -0.549042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.876249 0.000000 3 C 1.461163 2.467611 0.000000 4 H 1.088168 3.960881 2.187515 0.000000 5 H 2.186950 3.469922 1.089870 2.463496 0.000000 6 S 3.400454 3.132313 3.305694 4.005606 3.925958 7 O 2.905519 3.333433 3.427823 3.385863 4.173787 8 O 4.029572 3.982312 3.577074 4.466277 3.828626 9 C 2.465716 1.488028 2.863573 3.468538 3.950345 10 C 3.660865 2.485575 4.187966 4.563275 5.268672 11 H 4.582445 2.770226 4.879904 5.546141 5.954310 12 H 4.027135 3.485642 4.845723 4.753193 5.897005 13 C 4.211035 1.343134 3.674588 5.291568 4.576438 14 H 4.903724 2.139428 4.595237 5.979971 5.559453 15 H 4.873963 2.136723 4.049580 5.925555 4.775763 16 C 2.441137 1.473106 1.346193 3.394588 2.133670 17 H 3.444326 2.187971 2.129084 4.305968 2.492127 18 C 1.345417 2.521588 2.434667 2.134289 3.391605 19 H 2.131255 3.485332 3.440637 2.499252 4.308209 6 7 8 9 10 6 S 0.000000 7 O 1.407878 0.000000 8 O 1.408309 2.619080 0.000000 9 C 3.417780 2.972995 4.558885 0.000000 10 C 4.383141 3.796938 5.649948 1.342504 0.000000 11 H 4.912515 4.537968 6.149790 2.139959 1.079864 12 H 4.994059 4.139983 6.315286 2.135057 1.080487 13 C 3.685163 4.136472 4.472943 2.486400 2.960722 14 H 4.219914 4.507391 5.172823 2.769536 2.737512 15 H 4.083085 4.817208 4.572870 3.486635 4.034476 16 C 3.154802 3.584782 3.528615 2.518367 3.756909 17 H 3.681865 4.407111 3.734533 3.490367 4.631714 18 C 3.394892 2.596487 4.419997 1.474258 2.446804 19 H 3.977523 2.856918 5.088723 2.188410 2.661116 11 12 13 14 15 11 H 0.000000 12 H 1.801922 0.000000 13 C 2.739555 4.035804 0.000000 14 H 2.177084 3.750249 1.079743 0.000000 15 H 3.749550 5.111897 1.079680 1.800329 0.000000 16 C 4.187987 4.640268 2.448280 3.455994 2.713984 17 H 4.886401 5.586706 2.653786 3.732845 2.464399 18 C 3.455574 2.708280 3.762516 4.193217 4.647259 19 H 3.739302 2.474607 4.622955 4.875112 5.578329 16 17 18 19 16 C 0.000000 17 H 1.089961 0.000000 18 C 2.828731 3.918588 0.000000 19 H 3.915766 5.005083 1.090266 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 -0.312099 -1.921930 0.697720 2 6 0 -1.113576 0.837331 0.567639 3 6 0 0.019879 -0.992137 1.774881 4 1 0 0.086461 -2.932153 0.766353 5 1 0 0.587131 -1.386246 2.617922 6 16 0 1.733273 0.424144 -0.671758 7 8 0 1.130986 -0.588343 -1.442628 8 8 0 2.839641 0.537429 0.192216 9 6 0 -1.625071 -0.156199 -0.414960 10 6 0 -2.594780 0.129033 -1.298488 11 1 0 -3.084764 1.089208 -1.362420 12 1 0 -2.968874 -0.585376 -2.017603 13 6 0 -1.321857 2.158218 0.441613 14 1 0 -1.868961 2.602310 -0.376498 15 1 0 -0.964018 2.886669 1.153666 16 6 0 -0.340915 0.302770 1.702224 17 1 0 -0.070973 1.013636 2.483131 18 6 0 -1.040090 -1.508115 -0.355339 19 1 0 -1.242328 -2.160867 -1.204865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3411094 0.8240937 0.7987803 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8578764167 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999492 -0.023485 0.019610 0.008907 Ang= -3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.900683515596E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9997 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 0.002555143 0.001813545 0.003432114 2 6 -0.000971133 0.000207586 0.000184888 3 6 -0.000104927 -0.003671831 0.000336862 4 1 -0.000206703 0.000000228 0.000111576 5 1 -0.000162239 -0.000116395 0.000081086 6 16 0.001978044 0.002319472 -0.001117620 7 8 0.002367678 -0.001161875 -0.003718264 8 8 0.000583292 0.000245568 0.000436795 9 6 -0.001201237 0.001010185 -0.000068313 10 6 0.000163413 0.000060787 -0.000009193 11 1 0.000048651 0.000016454 -0.000053039 12 1 -0.000024241 0.000007876 0.000024952 13 6 -0.000192816 -0.000199137 0.000193528 14 1 0.000046558 -0.000001168 -0.000007886 15 1 0.000000829 -0.000010982 -0.000000456 16 6 -0.000167112 0.001933354 -0.000332403 17 1 -0.000377805 0.000118533 0.000378461 18 6 -0.004041993 -0.002109359 0.000097229 19 1 -0.000293403 -0.000462840 0.000029685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041993 RMS 0.001298692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006674621 RMS 0.001278822 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 --- -0.05131 0.00299 0.00464 0.00661 0.00985 Eigenvalues --- 0.01457 0.01710 0.01854 0.01928 0.01964 Eigenvalues --- 0.02193 0.02265 0.02626 0.02801 0.04263 Eigenvalues --- 0.04424 0.04475 0.06927 0.07345 0.08541 Eigenvalues --- 0.08606 0.08871 0.10232 0.10642 0.10766 Eigenvalues --- 0.10859 0.11123 0.12814 0.14779 0.14967 Eigenvalues --- 0.16130 0.17708 0.23620 0.26124 0.26472 Eigenvalues --- 0.26886 0.26957 0.27266 0.27968 0.27981 Eigenvalues --- 0.28122 0.37053 0.37916 0.38988 0.43461 Eigenvalues --- 0.50191 0.54981 0.61610 0.69613 0.75362 Eigenvalues --- 0.76856 Eigenvectors required to have negative eigenvalues: R11 D21 D19 A11 D23 1 0.40830 -0.37008 -0.30667 0.30045 0.22888 D12 D22 D25 D10 D7 1 0.22121 -0.19808 0.17493 -0.16255 -0.16079 RFO step: Lambda0=3.653310778D-04 Lambda=-3.29531016D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.04084146 RMS(Int)= 0.00987536 Iteration 2 RMS(Cart)= 0.01568694 RMS(Int)= 0.00011064 Iteration 3 RMS(Cart)= 0.00003422 RMS(Int)= 0.00011025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76120 -0.00172 0.00000 0.00033 0.00033 2.76153 R2 2.05634 -0.00007 0.00000 0.00030 0.00030 2.05664 R3 2.54247 0.00332 0.00000 0.00008 0.00006 2.54253 R4 2.81197 0.00022 0.00000 -0.00042 -0.00042 2.81154 R5 2.53815 -0.00021 0.00000 -0.00017 -0.00017 2.53799 R6 2.78377 0.00076 0.00000 -0.00036 -0.00034 2.78343 R7 2.05956 -0.00002 0.00000 -0.00045 -0.00045 2.05910 R8 2.54394 0.00238 0.00000 -0.00090 -0.00088 2.54306 R9 2.66050 0.00295 0.00000 -0.00256 -0.00256 2.65794 R10 2.66132 0.00077 0.00000 -0.00218 -0.00218 2.65914 R11 4.90665 0.00667 0.00000 0.29344 0.29344 5.20009 R12 2.53696 -0.00013 0.00000 0.00002 0.00002 2.53698 R13 2.78594 0.00154 0.00000 -0.00050 -0.00053 2.78542 R14 2.04065 0.00000 0.00000 -0.00001 -0.00001 2.04063 R15 2.04183 -0.00001 0.00000 -0.00001 -0.00001 2.04182 R16 2.04042 -0.00002 0.00000 -0.00011 -0.00011 2.04031 R17 2.04030 -0.00001 0.00000 0.00019 0.00019 2.04049 R18 2.05973 0.00022 0.00000 -0.00046 -0.00046 2.05927 R19 2.06030 0.00039 0.00000 0.00073 0.00073 2.06104 A1 2.04997 -0.00005 0.00000 -0.00084 -0.00074 2.04923 A2 2.09927 0.00021 0.00000 0.00163 0.00119 2.10046 A3 2.13305 -0.00012 0.00000 0.00013 0.00023 2.13328 A4 2.14285 -0.00006 0.00000 -0.00051 -0.00036 2.14249 A5 2.03375 0.00006 0.00000 0.00047 0.00013 2.03389 A6 2.10653 0.00001 0.00000 -0.00005 0.00009 2.10663 A7 2.04697 -0.00015 0.00000 -0.00028 -0.00017 2.04681 A8 2.10763 0.00012 0.00000 -0.00012 -0.00047 2.10715 A9 2.12831 0.00003 0.00000 0.00077 0.00088 2.12919 A10 2.38888 0.00001 0.00000 0.01097 0.01097 2.39985 A11 1.96403 0.00576 0.00000 -0.04722 -0.04722 1.91681 A12 2.14243 -0.00020 0.00000 -0.00067 -0.00050 2.14194 A13 2.03664 0.00018 0.00000 -0.00060 -0.00097 2.03567 A14 2.10373 0.00001 0.00000 0.00144 0.00161 2.10534 A15 2.15991 -0.00001 0.00000 -0.00008 -0.00008 2.15983 A16 2.15031 0.00002 0.00000 0.00005 0.00005 2.15036 A17 1.97295 0.00000 0.00000 0.00003 0.00003 1.97298 A18 2.15814 0.00000 0.00000 0.00037 0.00037 2.15851 A19 2.15345 -0.00001 0.00000 -0.00054 -0.00054 2.15291 A20 1.97158 0.00000 0.00000 0.00017 0.00017 1.97175 A21 2.13081 0.00004 0.00000 -0.00206 -0.00241 2.12840 A22 2.03202 -0.00007 0.00000 0.00034 0.00045 2.03247 A23 2.12034 0.00003 0.00000 0.00166 0.00176 2.12211 A24 1.55507 0.00140 0.00000 -0.02814 -0.02815 1.52692 A25 2.12752 -0.00066 0.00000 0.00181 0.00156 2.12907 A26 2.12480 0.00028 0.00000 -0.00101 -0.00094 2.12386 A27 1.56081 0.00162 0.00000 0.01686 0.01686 1.57766 A28 1.61171 -0.00202 0.00000 0.00035 0.00033 1.61204 A29 2.03075 0.00037 0.00000 -0.00060 -0.00050 2.03025 D1 -0.07463 0.00046 0.00000 -0.01059 -0.01057 -0.08519 D2 3.04213 0.00083 0.00000 0.00544 0.00546 3.04759 D3 3.11151 -0.00024 0.00000 -0.03338 -0.03334 3.07818 D4 -0.05492 0.00013 0.00000 -0.01735 -0.01731 -0.07223 D5 1.45617 0.00245 0.00000 0.05815 0.05813 1.51430 D6 -0.09307 -0.00035 0.00000 0.05586 0.05589 -0.03718 D7 3.06534 0.00094 0.00000 0.04114 0.04115 3.10650 D8 -1.63870 0.00172 0.00000 0.03426 0.03426 -1.60444 D9 3.09525 -0.00108 0.00000 0.03198 0.03202 3.12726 D10 -0.02952 0.00021 0.00000 0.01726 0.01728 -0.01224 D11 -0.29976 -0.00025 0.00000 -0.02093 -0.02092 -0.32068 D12 2.87161 0.00013 0.00000 -0.02728 -0.02725 2.84436 D13 2.85236 -0.00055 0.00000 -0.01109 -0.01107 2.84128 D14 -0.25946 -0.00017 0.00000 -0.01743 -0.01740 -0.27686 D15 -0.00377 -0.00019 0.00000 0.00310 0.00311 -0.00067 D16 3.13033 -0.00015 0.00000 0.00372 0.00372 3.13405 D17 3.12687 0.00012 0.00000 -0.00714 -0.00714 3.11973 D18 -0.02221 0.00015 0.00000 -0.00652 -0.00653 -0.02874 D19 0.12953 -0.00012 0.00000 0.05543 0.05543 0.18496 D20 -3.01602 0.00041 0.00000 0.03816 0.03818 -2.97784 D21 -3.00178 -0.00040 0.00000 0.06506 0.06507 -2.93671 D22 0.13586 0.00013 0.00000 0.04779 0.04782 0.18368 D23 0.03163 0.00018 0.00000 -0.03982 -0.03980 -0.00816 D24 -3.10581 -0.00037 0.00000 -0.02168 -0.02166 -3.12747 D25 -3.13598 0.00056 0.00000 -0.02305 -0.02302 3.12419 D26 0.00977 0.00001 0.00000 -0.00491 -0.00488 0.00489 D27 1.80873 -0.00011 0.00000 -0.03669 -0.03669 1.77204 D28 -1.08305 0.00038 0.00000 -0.05625 -0.05599 -1.13904 D29 1.04477 -0.00035 0.00000 -0.05425 -0.05447 0.99030 D30 3.07550 0.00006 0.00000 -0.05417 -0.05420 3.02130 D31 -0.01031 0.00026 0.00000 -0.00170 -0.00169 -0.01200 D32 3.13722 0.00022 0.00000 -0.00091 -0.00090 3.13632 D33 3.10040 -0.00013 0.00000 0.00485 0.00484 3.10523 D34 -0.03526 -0.00017 0.00000 0.00563 0.00562 -0.02964 D35 0.25065 0.00038 0.00000 -0.03743 -0.03745 0.21320 D36 -1.29541 -0.00229 0.00000 -0.01474 -0.01475 -1.31016 D37 -2.90691 -0.00084 0.00000 -0.02347 -0.02347 -2.93038 D38 -2.86187 0.00076 0.00000 -0.04359 -0.04359 -2.90547 D39 1.87526 -0.00192 0.00000 -0.02089 -0.02089 1.85436 D40 0.26375 -0.00047 0.00000 -0.02962 -0.02961 0.23414 Item Value Threshold Converged? Maximum Force 0.006675 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.212763 0.001800 NO RMS Displacement 0.049064 0.001200 NO Predicted change in Energy=-1.496301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017216 -1.674020 1.149713 2 6 0 -1.169868 0.842850 0.439718 3 6 0 0.267623 -0.475584 1.947561 4 1 0 0.567871 -2.575156 1.412744 5 1 0 0.928576 -0.577549 2.807815 6 16 0 1.691774 0.472219 -1.019611 7 8 0 1.253869 -0.793558 -1.448971 8 8 0 2.747476 0.999923 -0.253379 9 6 0 -1.601859 -0.417392 -0.222653 10 6 0 -2.641877 -0.472435 -1.069808 11 1 0 -3.250295 0.381208 -1.329058 12 1 0 -2.959345 -1.382188 -1.558696 13 6 0 -1.527450 2.057979 -0.006786 14 1 0 -2.150482 2.217635 -0.874000 15 1 0 -1.225159 2.978342 0.470164 16 6 0 -0.293744 0.701460 1.615272 17 1 0 -0.106277 1.606458 2.192608 18 6 0 -0.845527 -1.635807 0.117994 19 1 0 -1.024545 -2.508107 -0.511744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871915 0.000000 3 C 1.461340 2.465408 0.000000 4 H 1.088325 3.955917 2.187323 0.000000 5 H 2.186808 3.468268 1.089630 2.463080 0.000000 6 S 3.480870 3.233574 3.425003 4.057832 4.041494 7 O 3.009599 3.481304 3.551087 3.440072 4.274658 8 O 4.070990 3.981286 3.629177 4.506421 3.894577 9 C 2.466558 1.487805 2.864991 3.469610 3.951264 10 C 3.666177 2.485047 4.191624 4.570227 5.272110 11 H 4.587472 2.769451 4.883243 5.553013 5.957843 12 H 4.034917 3.485209 4.850679 4.763809 5.901677 13 C 4.201345 1.343045 3.668882 5.279334 4.571657 14 H 4.892781 2.139507 4.589320 5.965692 5.554224 15 H 4.863102 2.136424 4.042363 5.911408 4.769439 16 C 2.440564 1.472926 1.345727 3.394055 2.133563 17 H 3.444477 2.187909 2.129495 4.306804 2.493850 18 C 1.345447 2.520406 2.435679 2.134583 3.391532 19 H 2.131057 3.486447 3.442242 2.498787 4.308272 6 7 8 9 10 6 S 0.000000 7 O 1.406521 0.000000 8 O 1.407157 2.622380 0.000000 9 C 3.503508 3.130581 4.574543 0.000000 10 C 4.435698 3.927304 5.646195 1.342512 0.000000 11 H 4.952584 4.656388 6.124798 2.139915 1.079857 12 H 5.036104 4.255549 6.320294 2.135090 1.080485 13 C 3.728787 4.236378 4.410814 2.485880 2.962256 14 H 4.222630 4.581209 5.085075 2.769225 2.741584 15 H 4.124146 4.904680 4.496608 3.486102 4.035650 16 C 3.307180 3.744298 3.581893 2.518127 3.755185 17 H 3.851991 4.568498 3.807184 3.488011 4.625411 18 C 3.489386 2.751768 4.471539 1.473979 2.447689 19 H 4.064316 3.001541 5.157633 2.188140 2.659165 11 12 13 14 15 11 H 0.000000 12 H 1.801930 0.000000 13 C 2.743749 4.036520 0.000000 14 H 2.188408 3.752571 1.079684 0.000000 15 H 3.752796 5.112523 1.079782 1.800465 0.000000 16 C 4.184833 4.639083 2.448110 3.455826 2.713484 17 H 4.877317 5.580707 2.657243 3.735826 2.469975 18 C 3.456186 2.709952 3.758277 4.187597 4.643115 19 H 3.737661 2.471286 4.621368 4.871509 5.577232 16 17 18 19 16 C 0.000000 17 H 1.089717 0.000000 18 C 2.830040 3.919541 0.000000 19 H 3.919131 5.008631 1.090653 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 -0.403092 -1.950490 0.601947 2 6 0 -1.149183 0.822756 0.583069 3 6 0 -0.120129 -1.090357 1.748952 4 1 0 -0.013898 -2.966473 0.629449 5 1 0 0.392792 -1.542288 2.597459 6 16 0 1.821845 0.426122 -0.630055 7 8 0 1.293629 -0.573078 -1.467246 8 8 0 2.815186 0.530969 0.361092 9 6 0 -1.637573 -0.105069 -0.472477 10 6 0 -2.544288 0.256831 -1.394016 11 1 0 -2.996720 1.236344 -1.438171 12 1 0 -2.900832 -0.408945 -2.166716 13 6 0 -1.282981 2.156344 0.496993 14 1 0 -1.750400 2.658523 -0.336706 15 1 0 -0.938290 2.838049 1.260141 16 6 0 -0.475111 0.207670 1.739273 17 1 0 -0.259431 0.864710 2.581451 18 6 0 -1.097622 -1.476377 -0.448326 19 1 0 -1.293387 -2.088849 -1.329280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3099118 0.7974750 0.7796726 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8009980715 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 -0.023752 0.022699 0.009604 Ang= -3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105998559450E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9997 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 0.001378915 0.001502050 0.002809816 2 6 -0.001151913 0.000245555 0.000063409 3 6 -0.000130824 -0.003214024 0.000507280 4 1 -0.000290445 -0.000072756 0.000111552 5 1 -0.000127310 -0.000089903 0.000092308 6 16 0.001346509 0.001845753 -0.001270020 7 8 0.001786428 -0.001126842 -0.002640384 8 8 0.000635431 0.000216722 0.000516561 9 6 -0.001035739 0.000529943 0.000229412 10 6 0.000080757 0.000032225 0.000055836 11 1 0.000046868 0.000008406 -0.000039358 12 1 -0.000017851 0.000014264 0.000022166 13 6 -0.000283372 -0.000223466 0.000294095 14 1 0.000033189 -0.000010283 -0.000007455 15 1 0.000010008 0.000000846 0.000000174 16 6 0.000459440 0.001979437 -0.000551198 17 1 -0.000277481 0.000158848 0.000344487 18 6 -0.002397010 -0.001581281 -0.000583387 19 1 -0.000065602 -0.000215495 0.000044706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214024 RMS 0.001009597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093949 RMS 0.001055353 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05039 0.00313 0.00376 0.00526 0.00984 Eigenvalues --- 0.01459 0.01712 0.01854 0.01929 0.01965 Eigenvalues --- 0.02194 0.02263 0.02621 0.02798 0.04252 Eigenvalues --- 0.04423 0.04474 0.06922 0.07333 0.08540 Eigenvalues --- 0.08605 0.08854 0.10215 0.10631 0.10760 Eigenvalues --- 0.10846 0.11108 0.12755 0.14730 0.14960 Eigenvalues --- 0.16089 0.17705 0.23535 0.26123 0.26467 Eigenvalues --- 0.26886 0.26956 0.27264 0.27965 0.27973 Eigenvalues --- 0.28122 0.36995 0.37848 0.38977 0.43420 Eigenvalues --- 0.50176 0.54960 0.61488 0.69548 0.75361 Eigenvalues --- 0.76852 Eigenvectors required to have negative eigenvalues: R11 D21 D19 A11 D23 1 0.51387 -0.35222 -0.29146 0.28528 0.21744 D12 D22 D25 D10 D14 1 0.21475 -0.18439 0.16852 -0.15929 0.15286 RFO step: Lambda0=4.069147913D-04 Lambda=-2.28090920D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.05535095 RMS(Int)= 0.00956315 Iteration 2 RMS(Cart)= 0.01552858 RMS(Int)= 0.00013348 Iteration 3 RMS(Cart)= 0.00003926 RMS(Int)= 0.00013320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76153 -0.00123 0.00000 -0.00038 -0.00035 2.76119 R2 2.05664 -0.00006 0.00000 0.00011 0.00011 2.05675 R3 2.54253 0.00235 0.00000 0.00141 0.00145 2.54398 R4 2.81154 0.00029 0.00000 -0.00025 -0.00028 2.81126 R5 2.53799 -0.00024 0.00000 -0.00053 -0.00053 2.53745 R6 2.78343 0.00081 0.00000 -0.00034 -0.00039 2.78304 R7 2.05910 0.00000 0.00000 -0.00037 -0.00037 2.05874 R8 2.54306 0.00218 0.00000 0.00006 0.00006 2.54311 R9 2.65794 0.00224 0.00000 0.00026 0.00026 2.65820 R10 2.65914 0.00084 0.00000 -0.00107 -0.00107 2.65807 R11 5.20009 0.00509 0.00000 0.28951 0.28951 5.48959 R12 2.53698 -0.00011 0.00000 -0.00044 -0.00044 2.53654 R13 2.78542 0.00113 0.00000 0.00031 0.00032 2.78574 R14 2.04063 -0.00001 0.00000 0.00005 0.00005 2.04068 R15 2.04182 -0.00002 0.00000 -0.00002 -0.00002 2.04180 R16 2.04031 -0.00001 0.00000 -0.00023 -0.00023 2.04008 R17 2.04049 0.00000 0.00000 0.00029 0.00029 2.04079 R18 2.05927 0.00027 0.00000 -0.00051 -0.00051 2.05875 R19 2.06104 0.00016 0.00000 0.00035 0.00035 2.06138 A1 2.04923 -0.00005 0.00000 0.00019 0.00031 2.04954 A2 2.10046 0.00030 0.00000 0.00024 -0.00011 2.10035 A3 2.13328 -0.00024 0.00000 -0.00011 0.00000 2.13328 A4 2.14249 -0.00003 0.00000 -0.00037 -0.00017 2.14232 A5 2.03389 0.00001 0.00000 -0.00214 -0.00268 2.03121 A6 2.10663 0.00002 0.00000 0.00219 0.00239 2.10901 A7 2.04681 -0.00009 0.00000 0.00003 0.00017 2.04698 A8 2.10715 0.00007 0.00000 -0.00035 -0.00076 2.10639 A9 2.12919 0.00002 0.00000 0.00045 0.00060 2.12979 A10 2.39985 -0.00027 0.00000 0.00609 0.00609 2.40594 A11 1.91681 0.00507 0.00000 -0.05882 -0.05882 1.85798 A12 2.14194 -0.00022 0.00000 -0.00023 -0.00004 2.14190 A13 2.03567 0.00026 0.00000 -0.00249 -0.00292 2.03274 A14 2.10534 -0.00005 0.00000 0.00291 0.00311 2.10845 A15 2.15983 -0.00002 0.00000 -0.00051 -0.00051 2.15932 A16 2.15036 0.00002 0.00000 0.00033 0.00033 2.15069 A17 1.97298 0.00000 0.00000 0.00017 0.00016 1.97314 A18 2.15851 -0.00001 0.00000 0.00036 0.00036 2.15887 A19 2.15291 0.00000 0.00000 -0.00076 -0.00076 2.15215 A20 1.97175 0.00001 0.00000 0.00040 0.00040 1.97215 A21 2.12840 -0.00010 0.00000 -0.00340 -0.00389 2.12451 A22 2.03247 0.00003 0.00000 0.00086 0.00104 2.03352 A23 2.12211 0.00009 0.00000 0.00222 0.00240 2.12451 A24 1.52692 0.00127 0.00000 -0.02814 -0.02813 1.49879 A25 2.12907 -0.00057 0.00000 -0.00016 -0.00029 2.12878 A26 2.12386 0.00022 0.00000 0.00019 0.00024 2.12410 A27 1.57766 0.00154 0.00000 0.03343 0.03339 1.61105 A28 1.61204 -0.00179 0.00000 -0.00192 -0.00192 1.61012 A29 2.03025 0.00035 0.00000 -0.00003 0.00004 2.03029 D1 -0.08519 0.00041 0.00000 -0.01654 -0.01651 -0.10170 D2 3.04759 0.00067 0.00000 -0.00071 -0.00069 3.04689 D3 3.07818 -0.00007 0.00000 -0.03267 -0.03263 3.04555 D4 -0.07223 0.00018 0.00000 -0.01685 -0.01681 -0.08904 D5 1.51430 0.00200 0.00000 0.06755 0.06756 1.58185 D6 -0.03718 -0.00064 0.00000 0.04569 0.04569 0.00851 D7 3.10650 0.00067 0.00000 0.04795 0.04793 -3.12876 D8 -1.60444 0.00149 0.00000 0.05062 0.05064 -1.55380 D9 3.12726 -0.00115 0.00000 0.02876 0.02878 -3.12715 D10 -0.01224 0.00016 0.00000 0.03101 0.03102 0.01877 D11 -0.32068 -0.00017 0.00000 -0.04919 -0.04917 -0.36985 D12 2.84436 0.00013 0.00000 -0.05834 -0.05828 2.78609 D13 2.84128 -0.00037 0.00000 -0.03127 -0.03126 2.81003 D14 -0.27686 -0.00008 0.00000 -0.04041 -0.04037 -0.31722 D15 -0.00067 -0.00013 0.00000 0.00695 0.00697 0.00630 D16 3.13405 -0.00010 0.00000 0.00701 0.00704 3.14109 D17 3.11973 0.00008 0.00000 -0.01175 -0.01178 3.10795 D18 -0.02874 0.00011 0.00000 -0.01169 -0.01171 -0.04045 D19 0.18496 -0.00043 0.00000 0.07019 0.07018 0.25514 D20 -2.97784 0.00026 0.00000 0.05337 0.05339 -2.92446 D21 -2.93671 -0.00063 0.00000 0.08775 0.08776 -2.84895 D22 0.18368 0.00006 0.00000 0.07093 0.07096 0.25464 D23 -0.00816 0.00040 0.00000 -0.04290 -0.04286 -0.05102 D24 -3.12747 -0.00032 0.00000 -0.02519 -0.02516 3.13055 D25 3.12419 0.00067 0.00000 -0.02632 -0.02627 3.09792 D26 0.00489 -0.00005 0.00000 -0.00861 -0.00858 -0.00370 D27 1.77204 -0.00010 0.00000 -0.04768 -0.04768 1.72435 D28 -1.13904 0.00032 0.00000 -0.08311 -0.08277 -1.22181 D29 0.99030 -0.00035 0.00000 -0.08431 -0.08462 0.90568 D30 3.02130 0.00002 0.00000 -0.08275 -0.08277 2.93852 D31 -0.01200 0.00020 0.00000 -0.00549 -0.00549 -0.01748 D32 3.13632 0.00017 0.00000 -0.00290 -0.00290 3.13342 D33 3.10523 -0.00010 0.00000 0.00393 0.00393 3.10916 D34 -0.02964 -0.00013 0.00000 0.00653 0.00652 -0.02312 D35 0.21320 0.00061 0.00000 -0.01573 -0.01576 0.19744 D36 -1.31016 -0.00186 0.00000 -0.00344 -0.00343 -1.31359 D37 -2.93038 -0.00064 0.00000 -0.01787 -0.01788 -2.94826 D38 -2.90547 0.00090 0.00000 -0.02463 -0.02464 -2.93010 D39 1.85436 -0.00157 0.00000 -0.01233 -0.01231 1.84205 D40 0.23414 -0.00035 0.00000 -0.02677 -0.02676 0.20738 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.255562 0.001800 NO RMS Displacement 0.061307 0.001200 NO Predicted change in Energy=-1.031553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021147 -1.671846 1.148563 2 6 0 -1.180584 0.837814 0.459444 3 6 0 0.248452 -0.483672 1.968048 4 1 0 0.592941 -2.565459 1.391648 5 1 0 0.902938 -0.590870 2.832357 6 16 0 1.727479 0.472278 -1.122399 7 8 0 1.389107 -0.834227 -1.518933 8 8 0 2.674191 1.097517 -0.290947 9 6 0 -1.619734 -0.419744 -0.202983 10 6 0 -2.658913 -0.468401 -1.051188 11 1 0 -3.264311 0.388363 -1.307301 12 1 0 -2.980246 -1.375556 -1.542350 13 6 0 -1.484082 2.055119 -0.019167 14 1 0 -2.069996 2.219033 -0.910957 15 1 0 -1.170555 2.973653 0.454395 16 6 0 -0.340506 0.686377 1.659544 17 1 0 -0.190967 1.580053 2.264418 18 6 0 -0.861371 -1.638528 0.132518 19 1 0 -1.057014 -2.515625 -0.485824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866608 0.000000 3 C 1.461158 2.462592 0.000000 4 H 1.088385 3.949261 2.187407 0.000000 5 H 2.186601 3.465966 1.089437 2.463888 0.000000 6 S 3.558948 3.330567 3.556997 4.103104 4.177349 7 O 3.112629 3.648699 3.685515 3.478869 4.385123 8 O 4.096365 3.935711 3.672523 4.536532 3.967747 9 C 2.467171 1.487654 2.864888 3.470284 3.950499 10 C 3.670138 2.484685 4.191514 4.575986 5.271024 11 H 4.590204 2.768630 4.881379 5.557678 5.954966 12 H 4.041926 3.484963 4.852097 4.774084 5.901941 13 C 4.185640 1.342762 3.660076 5.258723 4.564023 14 H 4.873751 2.139350 4.579136 5.940083 5.544933 15 H 4.845894 2.135868 4.032099 5.888134 4.760241 16 C 2.439900 1.472721 1.345757 3.393749 2.133776 17 H 3.444557 2.188194 2.130701 4.308307 2.496415 18 C 1.346216 2.518144 2.436097 2.135329 3.391091 19 H 2.132045 3.486310 3.443046 2.499947 4.307716 6 7 8 9 10 6 S 0.000000 7 O 1.406660 0.000000 8 O 1.406591 2.625076 0.000000 9 C 3.583974 3.310082 4.554955 0.000000 10 C 4.486690 4.091341 5.609997 1.342278 0.000000 11 H 4.995918 4.815995 6.066439 2.139436 1.079882 12 H 5.074794 4.402821 6.297203 2.135058 1.080475 13 C 3.746549 4.341985 4.275757 2.485384 2.968745 14 H 4.185293 4.653753 4.914216 2.768954 2.754776 15 H 4.140260 4.994581 4.342521 3.485549 4.041006 16 C 3.472983 3.925113 3.614118 2.515738 3.749212 17 H 4.046990 4.758059 3.869349 3.482618 4.613043 18 C 3.568258 2.904968 4.490597 1.474148 2.449799 19 H 4.133545 3.142916 5.197563 2.188463 2.660234 11 12 13 14 15 11 H 0.000000 12 H 1.802041 0.000000 13 C 2.758003 4.040808 0.000000 14 H 2.221448 3.761421 1.079561 0.000000 15 H 3.764454 5.116404 1.079937 1.800730 0.000000 16 C 4.176077 4.633781 2.449345 3.456537 2.715326 17 H 4.860324 5.568410 2.666944 3.744603 2.485537 18 C 3.457671 2.713664 3.748840 4.174972 4.633725 19 H 3.739001 2.472818 4.614310 4.860438 5.570375 16 17 18 19 16 C 0.000000 17 H 1.089445 0.000000 18 C 2.829893 3.918380 0.000000 19 H 3.920307 5.008837 1.090836 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 -0.498787 -1.963552 0.519763 2 6 0 -1.181963 0.819812 0.579719 3 6 0 -0.285025 -1.166760 1.725752 4 1 0 -0.115577 -2.982241 0.517420 5 1 0 0.157846 -1.669783 2.584649 6 16 0 1.911317 0.410627 -0.585126 7 8 0 1.487213 -0.608445 -1.457089 8 8 0 2.743588 0.539794 0.541434 9 6 0 -1.642659 -0.049512 -0.536144 10 6 0 -2.482882 0.379623 -1.490911 11 1 0 -2.900999 1.374896 -1.518401 12 1 0 -2.816892 -0.242348 -2.308843 13 6 0 -1.212937 2.160712 0.516180 14 1 0 -1.576012 2.711564 -0.338333 15 1 0 -0.881345 2.800368 1.320637 16 6 0 -0.633960 0.132486 1.761320 17 1 0 -0.491596 0.739661 2.654607 18 6 0 -1.141653 -1.435909 -0.538827 19 1 0 -1.323700 -2.014345 -1.445576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2801230 0.7755403 0.7627960 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9912155053 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 -0.016927 0.025928 0.011230 Ang= -3.78 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) = -0.116227581756E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9997 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 0.000288819 0.001215644 0.001499788 2 6 -0.001115965 0.000141353 -0.000254773 3 6 -0.000345219 -0.002486419 0.000756849 4 1 -0.000472852 -0.000190962 0.000230674 5 1 -0.000161095 -0.000085749 0.000110892 6 16 0.000721475 0.000771313 -0.001379502 7 8 0.001588687 -0.000319757 -0.001599835 8 8 0.000557164 0.000164297 0.000454346 9 6 -0.000592940 0.000026258 0.000173728 10 6 -0.000094604 0.000021066 0.000187832 11 1 0.000050812 -0.000001587 -0.000022983 12 1 -0.000005209 0.000027070 0.000022412 13 6 -0.000584710 -0.000280241 0.000567171 14 1 0.000003659 -0.000029566 -0.000003765 15 1 0.000037101 0.000012445 0.000000070 16 6 0.001309771 0.002032094 -0.000584823 17 1 -0.000111389 0.000205190 0.000237538 18 6 -0.001574739 -0.001349456 -0.000187964 19 1 0.000501234 0.000127007 -0.000207654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486419 RMS 0.000763676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004297482 RMS 0.000837984 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04897 0.00256 0.00325 0.00553 0.00984 Eigenvalues --- 0.01461 0.01714 0.01855 0.01928 0.01966 Eigenvalues --- 0.02195 0.02261 0.02618 0.02796 0.04245 Eigenvalues --- 0.04423 0.04474 0.06918 0.07326 0.08540 Eigenvalues --- 0.08605 0.08843 0.10200 0.10617 0.10751 Eigenvalues --- 0.10835 0.11091 0.12701 0.14654 0.14946 Eigenvalues --- 0.16045 0.17698 0.23507 0.26121 0.26463 Eigenvalues --- 0.26886 0.26956 0.27261 0.27954 0.27970 Eigenvalues --- 0.28121 0.36929 0.37767 0.38963 0.43384 Eigenvalues --- 0.50174 0.54956 0.61340 0.69509 0.75359 Eigenvalues --- 0.76849 Eigenvectors required to have negative eigenvalues: R11 D21 D19 A11 D23 1 -0.62655 0.32481 0.26940 -0.26466 -0.20389 D12 D22 D25 D10 D14 1 -0.19610 0.16160 -0.16032 0.15126 -0.13995 RFO step: Lambda0=4.741929050D-04 Lambda=-1.00888381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08801685 RMS(Int)= 0.00689413 Iteration 2 RMS(Cart)= 0.01188997 RMS(Int)= 0.00026463 Iteration 3 RMS(Cart)= 0.00006772 RMS(Int)= 0.00026376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76119 -0.00057 0.00000 0.00008 0.00028 2.76147 R2 2.05675 -0.00004 0.00000 -0.00011 -0.00011 2.05664 R3 2.54398 0.00103 0.00000 0.00219 0.00238 2.54636 R4 2.81126 0.00034 0.00000 0.00000 -0.00019 2.81107 R5 2.53745 -0.00035 0.00000 -0.00123 -0.00123 2.53622 R6 2.78304 0.00088 0.00000 -0.00017 -0.00036 2.78268 R7 2.05874 0.00000 0.00000 -0.00046 -0.00046 2.05828 R8 2.54311 0.00172 0.00000 0.00044 0.00044 2.54356 R9 2.65820 0.00092 0.00000 0.00249 0.00249 2.66069 R10 2.65807 0.00072 0.00000 -0.00022 -0.00022 2.65785 R11 5.48959 0.00383 0.00000 0.24812 0.24812 5.73772 R12 2.53654 -0.00008 0.00000 -0.00126 -0.00126 2.53528 R13 2.78574 0.00064 0.00000 0.00125 0.00125 2.78698 R14 2.04068 -0.00002 0.00000 0.00010 0.00010 2.04079 R15 2.04180 -0.00003 0.00000 -0.00009 -0.00009 2.04171 R16 2.04008 0.00000 0.00000 -0.00037 -0.00037 2.03970 R17 2.04079 0.00002 0.00000 0.00054 0.00054 2.04133 R18 2.05875 0.00028 0.00000 -0.00085 -0.00085 2.05790 R19 2.06138 -0.00007 0.00000 -0.00014 -0.00014 2.06124 A1 2.04954 -0.00011 0.00000 0.00092 0.00107 2.05061 A2 2.10035 0.00049 0.00000 -0.00092 -0.00127 2.09908 A3 2.13328 -0.00038 0.00000 0.00004 0.00020 2.13349 A4 2.14232 -0.00004 0.00000 -0.00031 0.00016 2.14248 A5 2.03121 0.00008 0.00000 -0.00632 -0.00755 2.02366 A6 2.10901 -0.00003 0.00000 0.00575 0.00621 2.11523 A7 2.04698 -0.00005 0.00000 -0.00002 0.00022 2.04720 A8 2.10639 0.00002 0.00000 -0.00084 -0.00142 2.10497 A9 2.12979 0.00002 0.00000 0.00077 0.00100 2.13080 A10 2.40594 -0.00046 0.00000 0.00142 0.00142 2.40736 A11 1.85798 0.00430 0.00000 -0.07933 -0.07933 1.77865 A12 2.14190 -0.00027 0.00000 0.00021 0.00066 2.14256 A13 2.03274 0.00031 0.00000 -0.00656 -0.00749 2.02525 A14 2.10845 -0.00004 0.00000 0.00646 0.00691 2.11536 A15 2.15932 -0.00002 0.00000 -0.00125 -0.00125 2.15807 A16 2.15069 0.00002 0.00000 0.00064 0.00063 2.15132 A17 1.97314 0.00000 0.00000 0.00058 0.00057 1.97372 A18 2.15887 -0.00003 0.00000 0.00020 0.00020 2.15907 A19 2.15215 0.00001 0.00000 -0.00116 -0.00116 2.15099 A20 1.97215 0.00003 0.00000 0.00096 0.00096 1.97311 A21 2.12451 -0.00034 0.00000 -0.00670 -0.00767 2.11684 A22 2.03352 0.00015 0.00000 0.00180 0.00221 2.03572 A23 2.12451 0.00021 0.00000 0.00428 0.00469 2.12920 A24 1.49879 0.00102 0.00000 -0.03125 -0.03110 1.46769 A25 2.12878 -0.00049 0.00000 -0.00259 -0.00281 2.12597 A26 2.12410 0.00015 0.00000 0.00193 0.00188 2.12598 A27 1.61105 0.00143 0.00000 0.06095 0.06087 1.67193 A28 1.61012 -0.00162 0.00000 -0.01366 -0.01367 1.59645 A29 2.03029 0.00033 0.00000 0.00061 0.00076 2.03105 D1 -0.10170 0.00036 0.00000 -0.02918 -0.02914 -0.13084 D2 3.04689 0.00051 0.00000 -0.01436 -0.01432 3.03258 D3 3.04555 0.00003 0.00000 -0.03678 -0.03670 3.00884 D4 -0.08904 0.00017 0.00000 -0.02196 -0.02189 -0.11093 D5 1.58185 0.00153 0.00000 0.08538 0.08542 1.66727 D6 0.00851 -0.00083 0.00000 0.03271 0.03268 0.04119 D7 -3.12876 0.00024 0.00000 0.04986 0.04980 -3.07895 D8 -1.55380 0.00118 0.00000 0.07740 0.07748 -1.47632 D9 -3.12715 -0.00118 0.00000 0.02473 0.02474 -3.10241 D10 0.01877 -0.00012 0.00000 0.04188 0.04186 0.06064 D11 -0.36985 0.00000 0.00000 -0.09987 -0.09982 -0.46966 D12 2.78609 0.00027 0.00000 -0.10919 -0.10905 2.67704 D13 2.81003 -0.00019 0.00000 -0.07391 -0.07391 2.73612 D14 -0.31722 0.00008 0.00000 -0.08323 -0.08314 -0.40036 D15 0.00630 -0.00011 0.00000 0.01103 0.01113 0.01743 D16 3.14109 -0.00007 0.00000 0.01112 0.01121 -3.13088 D17 3.10795 0.00010 0.00000 -0.01632 -0.01641 3.09154 D18 -0.04045 0.00013 0.00000 -0.01623 -0.01633 -0.05678 D19 0.25514 -0.00083 0.00000 0.09769 0.09762 0.35275 D20 -2.92446 0.00006 0.00000 0.07946 0.07947 -2.84499 D21 -2.84895 -0.00102 0.00000 0.12325 0.12322 -2.72573 D22 0.25464 -0.00012 0.00000 0.10503 0.10508 0.35971 D23 -0.05102 0.00069 0.00000 -0.04580 -0.04572 -0.09674 D24 3.13055 -0.00025 0.00000 -0.02655 -0.02652 3.10404 D25 3.09792 0.00084 0.00000 -0.03025 -0.03017 3.06774 D26 -0.00370 -0.00010 0.00000 -0.01101 -0.01097 -0.01467 D27 1.72435 0.00002 0.00000 -0.04796 -0.04796 1.67640 D28 -1.22181 0.00028 0.00000 -0.13681 -0.13620 -1.35801 D29 0.90568 -0.00029 0.00000 -0.14314 -0.14355 0.76213 D30 2.93852 0.00003 0.00000 -0.13951 -0.13972 2.79880 D31 -0.01748 0.00018 0.00000 -0.00906 -0.00905 -0.02653 D32 3.13342 0.00015 0.00000 -0.00397 -0.00396 3.12946 D33 3.10916 -0.00010 0.00000 0.00054 0.00053 3.10969 D34 -0.02312 -0.00013 0.00000 0.00564 0.00562 -0.01750 D35 0.19744 0.00071 0.00000 0.02135 0.02124 0.21868 D36 -1.31359 -0.00139 0.00000 0.02023 0.02030 -1.29329 D37 -2.94826 -0.00031 0.00000 0.00508 0.00500 -2.94326 D38 -2.93010 0.00097 0.00000 0.01228 0.01222 -2.91789 D39 1.84205 -0.00112 0.00000 0.01115 0.01128 1.85333 D40 0.20738 -0.00004 0.00000 -0.00400 -0.00402 0.20336 Item Value Threshold Converged? Maximum Force 0.004297 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.329211 0.001800 NO RMS Displacement 0.090737 0.001200 NO Predicted change in Energy=-3.797835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031352 -1.666987 1.140604 2 6 0 -1.182339 0.833254 0.477438 3 6 0 0.215590 -0.498056 1.997966 4 1 0 0.634030 -2.547430 1.355211 5 1 0 0.850565 -0.616910 2.874908 6 16 0 1.728017 0.464926 -1.237433 7 8 0 1.556394 -0.895748 -1.556044 8 8 0 2.499980 1.241186 -0.354452 9 6 0 -1.635411 -0.420100 -0.183353 10 6 0 -2.689182 -0.463620 -1.012569 11 1 0 -3.302258 0.394064 -1.246623 12 1 0 -3.018639 -1.366982 -1.505231 13 6 0 -1.396400 2.049517 -0.048058 14 1 0 -1.922830 2.217184 -0.975304 15 1 0 -1.062546 2.963983 0.420105 16 6 0 -0.402608 0.663607 1.715010 17 1 0 -0.308846 1.538373 2.356805 18 6 0 -0.858712 -1.634160 0.129465 19 1 0 -1.058180 -2.509820 -0.489561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857278 0.000000 3 C 1.461305 2.457356 0.000000 4 H 1.088328 3.936840 2.188186 0.000000 5 H 2.186683 3.461724 1.089196 2.466430 0.000000 6 S 3.616460 3.398032 3.698997 4.122244 4.341848 7 O 3.192565 3.824286 3.819280 3.471918 4.495473 8 O 4.097168 3.797095 3.711775 4.556131 4.074538 9 C 2.466919 1.487554 2.861894 3.470314 3.946109 10 C 3.672268 2.484467 4.183564 4.581745 5.259827 11 H 4.589089 2.767549 4.868109 5.560242 5.937594 12 H 4.048814 3.484826 4.846407 4.787231 5.892280 13 C 4.154971 1.342111 3.643467 5.217636 4.549990 14 H 4.835564 2.138703 4.559134 5.888156 5.527019 15 H 4.812651 2.134864 4.013601 5.841957 4.744349 16 C 2.439248 1.472530 1.345992 3.393351 2.134369 17 H 3.445172 2.189110 2.133270 4.311148 2.501581 18 C 1.347477 2.512757 2.436422 2.136538 3.390263 19 H 2.134219 3.482334 3.443469 2.503633 4.306515 6 7 8 9 10 6 S 0.000000 7 O 1.407978 0.000000 8 O 1.406472 2.626912 0.000000 9 C 3.634144 3.506871 4.459889 0.000000 10 C 4.519337 4.301978 5.501535 1.341613 0.000000 11 H 5.030782 5.036453 5.931235 2.138173 1.079937 12 H 5.094933 4.599519 6.211440 2.134775 1.080427 13 C 3.699665 4.434817 3.991122 2.484842 2.986205 14 H 4.058054 4.704531 4.571572 2.768586 2.788440 15 H 4.096335 5.065722 4.032314 3.484875 4.055485 16 C 3.646362 4.119353 3.611273 2.509583 3.733463 17 H 4.268448 4.971364 3.915194 3.470994 4.585483 18 C 3.600796 3.036269 4.447763 1.474808 2.454593 19 H 4.143829 3.252478 5.171925 2.189495 2.668453 11 12 13 14 15 11 H 0.000000 12 H 1.802387 0.000000 13 C 2.794527 4.053083 0.000000 14 H 2.302218 3.785218 1.079364 0.000000 15 H 3.794572 5.127424 1.080223 1.801377 0.000000 16 C 4.153539 4.619184 2.452911 3.458679 2.721034 17 H 4.822308 5.540703 2.688384 3.764131 2.520166 18 C 3.460957 2.721930 3.726942 4.145565 4.611825 19 H 3.747208 2.486174 4.593133 4.829921 5.548877 16 17 18 19 16 C 0.000000 17 H 1.088994 0.000000 18 C 2.828730 3.915145 0.000000 19 H 3.919254 5.005115 1.090763 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 -0.598080 -1.939408 0.530037 2 6 0 -1.198284 0.854083 0.515872 3 6 0 -0.492302 -1.147836 1.753817 4 1 0 -0.215113 -2.957805 0.555761 5 1 0 -0.152708 -1.660752 2.652671 6 16 0 1.989273 0.346545 -0.546441 7 8 0 1.716602 -0.783701 -1.340541 8 8 0 2.588082 0.631252 0.693936 9 6 0 -1.626510 -0.011726 -0.615417 10 6 0 -2.400572 0.432616 -1.617071 11 1 0 -2.791289 1.437970 -1.670618 12 1 0 -2.707384 -0.185953 -2.448070 13 6 0 -1.076376 2.186053 0.405152 14 1 0 -1.291759 2.734099 -0.499437 15 1 0 -0.756910 2.821095 1.218506 16 6 0 -0.829727 0.155167 1.758460 17 1 0 -0.792476 0.757606 2.664875 18 6 0 -1.154721 -1.408488 -0.576294 19 1 0 -1.298772 -1.994166 -1.485136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553744 0.7663329 0.7527426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9103463821 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999335 0.012289 0.031757 0.013063 Ang= 4.18 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) = -0.118468170277E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9997 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 -0.000573284 0.001140203 -0.000375133 2 6 -0.001047879 -0.000037307 -0.000765320 3 6 -0.000714293 -0.001848178 0.001124815 4 1 -0.000754889 -0.000396962 0.000465255 5 1 -0.000283298 -0.000117522 0.000145047 6 16 0.000382081 -0.000820671 -0.001388602 7 8 0.001437720 0.001145226 -0.000713434 8 8 0.000490380 0.000111999 0.000264752 9 6 0.000043256 -0.000544247 -0.000276273 10 6 -0.000253606 0.000013460 0.000348621 11 1 0.000097176 0.000015293 -0.000026658 12 1 0.000007788 0.000045471 0.000032810 13 6 -0.001216172 -0.000385911 0.001038521 14 1 -0.000062114 -0.000071202 -0.000000372 15 1 0.000104805 0.000025594 -0.000004531 16 6 0.002457898 0.002319061 -0.000423640 17 1 0.000117984 0.000271480 0.000099361 18 6 -0.001523929 -0.001409558 0.001091100 19 1 0.001290376 0.000543771 -0.000636318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457898 RMS 0.000832729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003989686 RMS 0.000781254 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04610 0.00175 0.00321 0.00605 0.00985 Eigenvalues --- 0.01463 0.01715 0.01856 0.01928 0.01966 Eigenvalues --- 0.02193 0.02259 0.02613 0.02795 0.04240 Eigenvalues --- 0.04422 0.04474 0.06912 0.07319 0.08540 Eigenvalues --- 0.08604 0.08830 0.10191 0.10599 0.10743 Eigenvalues --- 0.10827 0.11071 0.12651 0.14523 0.14913 Eigenvalues --- 0.15989 0.17685 0.23509 0.26114 0.26457 Eigenvalues --- 0.26886 0.26956 0.27253 0.27937 0.27969 Eigenvalues --- 0.28120 0.36849 0.37674 0.38932 0.43315 Eigenvalues --- 0.50175 0.54955 0.61163 0.69470 0.75351 Eigenvalues --- 0.76844 Eigenvectors required to have negative eigenvalues: R11 D21 A11 D19 D23 1 -0.75181 0.27663 -0.23076 0.23057 -0.18633 D12 D25 D10 D40 D22 1 -0.15098 -0.14869 0.13751 -0.12459 0.11984 RFO step: Lambda0=6.291299693D-04 Lambda=-1.79228919D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02591176 RMS(Int)= 0.00005247 Iteration 2 RMS(Cart)= 0.00007724 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76147 0.00015 0.00000 -0.00056 -0.00056 2.76091 R2 2.05664 -0.00001 0.00000 -0.00030 -0.00030 2.05634 R3 2.54636 -0.00045 0.00000 0.00051 0.00051 2.54687 R4 2.81107 0.00041 0.00000 0.00037 0.00037 2.81144 R5 2.53622 -0.00061 0.00000 -0.00026 -0.00026 2.53596 R6 2.78268 0.00111 0.00000 0.00020 0.00020 2.78287 R7 2.05828 -0.00004 0.00000 0.00005 0.00005 2.05834 R8 2.54356 0.00125 0.00000 -0.00004 -0.00004 2.54351 R9 2.66069 -0.00083 0.00000 0.00259 0.00259 2.66328 R10 2.65785 0.00050 0.00000 0.00038 0.00038 2.65823 R11 5.73772 0.00296 0.00000 -0.14260 -0.14260 5.59512 R12 2.53528 -0.00010 0.00000 -0.00040 -0.00040 2.53488 R13 2.78698 0.00011 0.00000 0.00104 0.00104 2.78802 R14 2.04079 -0.00004 0.00000 0.00008 0.00008 2.04087 R15 2.04171 -0.00006 0.00000 -0.00007 -0.00007 2.04164 R16 2.03970 0.00002 0.00000 -0.00001 -0.00001 2.03970 R17 2.04133 0.00005 0.00000 0.00017 0.00017 2.04149 R18 2.05790 0.00029 0.00000 -0.00035 -0.00035 2.05755 R19 2.06124 -0.00031 0.00000 0.00014 0.00014 2.06138 A1 2.05061 -0.00023 0.00000 0.00064 0.00063 2.05124 A2 2.09908 0.00079 0.00000 -0.00111 -0.00112 2.09796 A3 2.13349 -0.00056 0.00000 0.00049 0.00048 2.13396 A4 2.14248 -0.00015 0.00000 -0.00076 -0.00076 2.14172 A5 2.02366 0.00022 0.00000 -0.00016 -0.00017 2.02350 A6 2.11523 -0.00006 0.00000 0.00070 0.00070 2.11592 A7 2.04720 0.00000 0.00000 -0.00043 -0.00043 2.04677 A8 2.10497 -0.00004 0.00000 0.00040 0.00040 2.10537 A9 2.13080 0.00004 0.00000 0.00004 0.00005 2.13084 A10 2.40736 -0.00056 0.00000 -0.00257 -0.00257 2.40479 A11 1.77865 0.00399 0.00000 -0.00697 -0.00697 1.77169 A12 2.14256 -0.00041 0.00000 0.00046 0.00046 2.14302 A13 2.02525 0.00036 0.00000 -0.00243 -0.00244 2.02281 A14 2.11536 0.00005 0.00000 0.00200 0.00199 2.11736 A15 2.15807 -0.00007 0.00000 -0.00056 -0.00056 2.15750 A16 2.15132 0.00004 0.00000 0.00013 0.00013 2.15146 A17 1.97372 0.00003 0.00000 0.00042 0.00042 1.97414 A18 2.15907 -0.00009 0.00000 -0.00017 -0.00017 2.15890 A19 2.15099 0.00002 0.00000 -0.00021 -0.00021 2.15078 A20 1.97311 0.00007 0.00000 0.00038 0.00038 1.97349 A21 2.11684 -0.00064 0.00000 0.00029 0.00028 2.11712 A22 2.03572 0.00032 0.00000 -0.00066 -0.00066 2.03507 A23 2.12920 0.00038 0.00000 0.00018 0.00018 2.12938 A24 1.46769 0.00064 0.00000 0.00286 0.00285 1.47055 A25 2.12597 -0.00042 0.00000 0.00166 0.00163 2.12760 A26 2.12598 0.00008 0.00000 -0.00084 -0.00084 2.12513 A27 1.67193 0.00146 0.00000 0.00747 0.00747 1.67939 A28 1.59645 -0.00159 0.00000 -0.00218 -0.00217 1.59428 A29 2.03105 0.00033 0.00000 -0.00099 -0.00100 2.03006 D1 -0.13084 0.00035 0.00000 -0.00212 -0.00212 -0.13296 D2 3.03258 0.00042 0.00000 -0.00262 -0.00262 3.02995 D3 3.00884 0.00006 0.00000 0.00710 0.00709 3.01594 D4 -0.11093 0.00013 0.00000 0.00660 0.00659 -0.10433 D5 1.66727 0.00120 0.00000 -0.00058 -0.00058 1.66670 D6 0.04119 -0.00094 0.00000 -0.01103 -0.01103 0.03016 D7 -3.07895 -0.00029 0.00000 -0.00126 -0.00126 -3.08021 D8 -1.47632 0.00090 0.00000 0.00909 0.00909 -1.46723 D9 -3.10241 -0.00124 0.00000 -0.00136 -0.00137 -3.10377 D10 0.06064 -0.00059 0.00000 0.00841 0.00840 0.06904 D11 -0.46966 0.00029 0.00000 -0.00310 -0.00310 -0.47277 D12 2.67704 0.00061 0.00000 -0.00986 -0.00985 2.66718 D13 2.73612 0.00006 0.00000 0.00068 0.00068 2.73680 D14 -0.40036 0.00038 0.00000 -0.00608 -0.00607 -0.40643 D15 0.01743 -0.00009 0.00000 0.00444 0.00444 0.02187 D16 -3.13088 -0.00005 0.00000 0.00428 0.00428 -3.12661 D17 3.09154 0.00017 0.00000 0.00043 0.00043 3.09197 D18 -0.05678 0.00020 0.00000 0.00026 0.00026 -0.05651 D19 0.35275 -0.00140 0.00000 0.00277 0.00277 0.35552 D20 -2.84499 -0.00019 0.00000 -0.00100 -0.00100 -2.84599 D21 -2.72573 -0.00163 0.00000 0.00654 0.00655 -2.71918 D22 0.35971 -0.00042 0.00000 0.00278 0.00278 0.36249 D23 -0.09674 0.00106 0.00000 -0.00233 -0.00233 -0.09907 D24 3.10404 -0.00021 0.00000 0.00167 0.00167 3.10571 D25 3.06774 0.00113 0.00000 -0.00285 -0.00285 3.06489 D26 -0.01467 -0.00014 0.00000 0.00115 0.00115 -0.01352 D27 1.67640 0.00032 0.00000 0.00617 0.00617 1.68257 D28 -1.35801 0.00030 0.00000 -0.01796 -0.01797 -1.37599 D29 0.76213 -0.00017 0.00000 -0.01658 -0.01657 0.74556 D30 2.79880 0.00007 0.00000 -0.01725 -0.01725 2.78155 D31 -0.02653 0.00024 0.00000 -0.00354 -0.00355 -0.03008 D32 3.12946 0.00018 0.00000 -0.00266 -0.00266 3.12680 D33 3.10969 -0.00010 0.00000 0.00354 0.00354 3.11324 D34 -0.01750 -0.00016 0.00000 0.00443 0.00443 -0.01307 D35 0.21868 0.00067 0.00000 0.01074 0.01075 0.22943 D36 -1.29329 -0.00096 0.00000 0.00267 0.00266 -1.29063 D37 -2.94326 0.00005 0.00000 0.00148 0.00148 -2.94178 D38 -2.91789 0.00098 0.00000 0.00410 0.00411 -2.91378 D39 1.85333 -0.00065 0.00000 -0.00397 -0.00398 1.84935 D40 0.20336 0.00036 0.00000 -0.00516 -0.00516 0.19820 Item Value Threshold Converged? Maximum Force 0.003990 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.137473 0.001800 NO RMS Displacement 0.025916 0.001200 NO Predicted change in Energy= 2.283986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041508 -1.666219 1.136265 2 6 0 -1.173656 0.834686 0.474618 3 6 0 0.225073 -0.497729 1.993870 4 1 0 0.646935 -2.545344 1.347715 5 1 0 0.861543 -0.616545 2.869769 6 16 0 1.665900 0.452327 -1.212332 7 8 0 1.513994 -0.914802 -1.519155 8 8 0 2.427233 1.244598 -0.334033 9 6 0 -1.627500 -0.418114 -0.187136 10 6 0 -2.680179 -0.460778 -1.017439 11 1 0 -3.293908 0.397074 -1.249356 12 1 0 -3.008414 -1.363271 -1.512418 13 6 0 -1.383170 2.050596 -0.053167 14 1 0 -1.909331 2.218279 -0.980560 15 1 0 -1.045593 2.964652 0.413329 16 6 0 -0.394645 0.663495 1.712554 17 1 0 -0.300000 1.538244 2.353927 18 6 0 -0.844665 -1.629973 0.121473 19 1 0 -1.043146 -2.504897 -0.499039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858133 0.000000 3 C 1.461011 2.457621 0.000000 4 H 1.088169 3.937188 2.188197 0.000000 5 H 2.186164 3.461914 1.089224 2.466368 0.000000 6 S 3.555671 3.324918 3.641198 4.071629 4.295699 7 O 3.127954 3.776149 3.765184 3.410191 4.447168 8 O 4.040583 3.713266 3.647512 4.512360 4.022385 9 C 2.468754 1.487751 2.862719 3.471877 3.947073 10 C 3.674113 2.484768 4.184476 4.583563 5.261031 11 H 4.590574 2.767501 4.868513 5.561730 5.938215 12 H 4.050842 3.485063 4.847542 4.789492 5.893873 13 C 4.154416 1.341973 3.642907 5.215981 4.549278 14 H 4.834878 2.138479 4.558466 5.886209 5.526210 15 H 4.811381 2.134692 4.012579 5.839330 4.743019 16 C 2.439243 1.472633 1.345969 3.393324 2.134399 17 H 3.444984 2.188623 2.133197 4.311013 2.501677 18 C 1.347745 2.511472 2.435608 2.136923 3.389884 19 H 2.134028 3.481071 3.442630 2.503699 4.306110 6 7 8 9 10 6 S 0.000000 7 O 1.409347 0.000000 8 O 1.406674 2.627076 0.000000 9 C 3.557412 3.448182 4.384866 0.000000 10 C 4.445238 4.248405 5.427799 1.341400 0.000000 11 H 4.960254 4.990965 5.855559 2.137699 1.079981 12 H 5.023511 4.544595 6.142950 2.134623 1.080387 13 C 3.632486 4.397302 3.904829 2.484386 2.986478 14 H 3.994318 4.671770 4.491306 2.767584 2.787995 15 H 4.038161 5.033502 3.946854 3.484577 4.056172 16 C 3.584048 4.071593 3.534005 2.509708 3.733700 17 H 4.214521 4.930393 3.840463 3.470821 4.585570 18 C 3.523910 2.960811 4.379036 1.475356 2.456268 19 H 4.073437 3.179308 5.111699 2.189387 2.669651 11 12 13 14 15 11 H 0.000000 12 H 1.802643 0.000000 13 C 2.795697 4.052816 0.000000 14 H 2.303496 3.783961 1.079361 0.000000 15 H 3.796301 5.127580 1.080312 1.801677 0.000000 16 C 4.153266 4.619525 2.453365 3.458972 2.721588 17 H 4.821764 5.541022 2.688841 3.764465 2.521204 18 C 3.462209 2.724435 3.723853 4.142106 4.608268 19 H 3.748378 2.488479 4.589873 4.826026 5.545123 16 17 18 19 16 C 0.000000 17 H 1.088808 0.000000 18 C 2.827376 3.913836 0.000000 19 H 3.917960 5.003866 1.090836 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 -0.552679 -1.929197 0.578004 2 6 0 -1.171174 0.860330 0.507796 3 6 0 -0.437793 -1.109217 1.781742 4 1 0 -0.159786 -2.943062 0.620737 5 1 0 -0.082807 -1.599247 2.687427 6 16 0 1.929515 0.340951 -0.574355 7 8 0 1.668781 -0.822501 -1.325790 8 8 0 2.534788 0.676302 0.650356 9 6 0 -1.608112 -0.032914 -0.598822 10 6 0 -2.395182 0.384592 -1.601600 11 1 0 -2.793596 1.385941 -1.671778 12 1 0 -2.706295 -0.253611 -2.415936 13 6 0 -1.053551 2.189337 0.363590 14 1 0 -1.282605 2.715042 -0.550843 15 1 0 -0.724250 2.844105 1.157261 16 6 0 -0.784761 0.191103 1.761378 17 1 0 -0.739332 0.814499 2.652903 18 6 0 -1.120379 -1.423855 -0.534994 19 1 0 -1.270330 -2.030366 -1.429187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556806 0.7912793 0.7751185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3132824160 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.012150 -0.006379 -0.003277 Ang= 1.62 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) = -0.113288863836E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9997 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 -0.000510460 0.001534002 -0.001127566 2 6 -0.001044517 -0.000317730 -0.000745810 3 6 -0.000839039 -0.001891071 0.001530778 4 1 -0.000870761 -0.000513256 0.000543928 5 1 -0.000322745 -0.000079879 0.000207784 6 16 0.000518100 -0.001716554 -0.001879477 7 8 0.001788438 0.002224846 -0.000724967 8 8 0.000614588 0.000137277 0.000249605 9 6 0.000907941 -0.000550000 -0.000299124 10 6 -0.000349588 -0.000064387 0.000456259 11 1 0.000044015 -0.000017603 -0.000013010 12 1 0.000004215 0.000026063 0.000014072 13 6 -0.001343791 -0.000213378 0.001105001 14 1 -0.000043898 -0.000028354 -0.000026083 15 1 0.000061898 0.000047159 0.000008435 16 6 0.002488894 0.002456001 -0.000562573 17 1 0.000091886 0.000328769 0.000229202 18 6 -0.002654682 -0.001963027 0.001814744 19 1 0.001459505 0.000601122 -0.000781197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654682 RMS 0.001061713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005447531 RMS 0.000980599 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00554 0.00258 0.00346 0.00708 0.00980 Eigenvalues --- 0.01394 0.01655 0.01827 0.01921 0.01955 Eigenvalues --- 0.02143 0.02266 0.02605 0.02798 0.04187 Eigenvalues --- 0.04422 0.04472 0.06902 0.07323 0.08540 Eigenvalues --- 0.08605 0.08831 0.10201 0.10600 0.10745 Eigenvalues --- 0.10829 0.11066 0.12679 0.14518 0.14909 Eigenvalues --- 0.15992 0.17682 0.24442 0.26114 0.26484 Eigenvalues --- 0.26886 0.26956 0.27255 0.27939 0.27969 Eigenvalues --- 0.28126 0.36859 0.37730 0.38932 0.43332 Eigenvalues --- 0.50207 0.54960 0.61247 0.69557 0.75350 Eigenvalues --- 0.76845 Eigenvectors required to have negative eigenvalues: D29 D30 D28 D27 D38 1 -0.42074 -0.41801 -0.38950 0.37509 0.20549 D40 D35 D23 D21 D6 1 0.17833 0.16860 0.15273 -0.14707 -0.14646 RFO step: Lambda0=6.845884710D-04 Lambda=-2.88649348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.07466752 RMS(Int)= 0.01029706 Iteration 2 RMS(Cart)= 0.01757003 RMS(Int)= 0.00009178 Iteration 3 RMS(Cart)= 0.00002347 RMS(Int)= 0.00009155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76091 0.00047 0.00000 -0.00147 -0.00136 2.75955 R2 2.05634 0.00004 0.00000 0.00060 0.00060 2.05694 R3 2.54687 -0.00072 0.00000 -0.00125 -0.00117 2.54570 R4 2.81144 0.00043 0.00000 0.00014 0.00004 2.81148 R5 2.53596 -0.00040 0.00000 0.00033 0.00033 2.53629 R6 2.78287 0.00107 0.00000 0.00123 0.00115 2.78402 R7 2.05834 -0.00001 0.00000 0.00012 0.00012 2.05846 R8 2.54351 0.00129 0.00000 0.00134 0.00137 2.54488 R9 2.66328 -0.00176 0.00000 -0.00240 -0.00240 2.66088 R10 2.65823 0.00057 0.00000 0.00042 0.00042 2.65865 R11 5.59512 0.00379 0.00000 0.29268 0.29268 5.88780 R12 2.53488 -0.00004 0.00000 0.00100 0.00100 2.53588 R13 2.78802 -0.00024 0.00000 -0.00175 -0.00177 2.78625 R14 2.04087 -0.00004 0.00000 -0.00014 -0.00014 2.04073 R15 2.04164 -0.00003 0.00000 -0.00007 -0.00007 2.04156 R16 2.03970 0.00004 0.00000 0.00026 0.00026 2.03996 R17 2.04149 0.00006 0.00000 -0.00066 -0.00066 2.04083 R18 2.05755 0.00041 0.00000 0.00071 0.00071 2.05826 R19 2.06138 -0.00030 0.00000 -0.00049 -0.00049 2.06089 A1 2.05124 -0.00027 0.00000 -0.00125 -0.00125 2.04998 A2 2.09796 0.00095 0.00000 0.00317 0.00311 2.10107 A3 2.13396 -0.00068 0.00000 -0.00184 -0.00184 2.13212 A4 2.14172 0.00001 0.00000 -0.00020 -0.00001 2.14171 A5 2.02350 0.00013 0.00000 0.00650 0.00606 2.02956 A6 2.11592 -0.00011 0.00000 -0.00555 -0.00537 2.11056 A7 2.04677 0.00009 0.00000 0.00032 0.00036 2.04714 A8 2.10537 -0.00010 0.00000 0.00026 0.00016 2.10552 A9 2.13084 0.00001 0.00000 -0.00049 -0.00044 2.13040 A10 2.40479 -0.00065 0.00000 -0.00026 -0.00026 2.40452 A11 1.77169 0.00545 0.00000 0.03503 0.03503 1.80672 A12 2.14302 -0.00042 0.00000 -0.00177 -0.00160 2.14142 A13 2.02281 0.00070 0.00000 0.00691 0.00655 2.02935 A14 2.11736 -0.00027 0.00000 -0.00513 -0.00496 2.11240 A15 2.15750 -0.00001 0.00000 0.00080 0.00080 2.15830 A16 2.15146 0.00001 0.00000 -0.00027 -0.00027 2.15119 A17 1.97414 0.00000 0.00000 -0.00048 -0.00049 1.97365 A18 2.15890 -0.00005 0.00000 -0.00055 -0.00055 2.15835 A19 2.15078 0.00002 0.00000 0.00123 0.00123 2.15200 A20 1.97349 0.00003 0.00000 -0.00068 -0.00068 1.97281 A21 2.11712 -0.00074 0.00000 0.00310 0.00273 2.11985 A22 2.03507 0.00041 0.00000 -0.00004 0.00003 2.03510 A23 2.12938 0.00040 0.00000 -0.00183 -0.00177 2.12761 A24 1.47055 0.00086 0.00000 0.01147 0.01150 1.48205 A25 2.12760 -0.00066 0.00000 0.00003 -0.00015 2.12746 A26 2.12513 0.00020 0.00000 -0.00114 -0.00118 2.12395 A27 1.67939 0.00158 0.00000 -0.04171 -0.04171 1.63768 A28 1.59428 -0.00195 0.00000 0.01155 0.01157 1.60585 A29 2.03006 0.00044 0.00000 0.00164 0.00168 2.03174 D1 -0.13296 0.00044 0.00000 0.01675 0.01676 -0.11620 D2 3.02995 0.00056 0.00000 0.01238 0.01238 3.04233 D3 3.01594 -0.00007 0.00000 0.00330 0.00331 3.01925 D4 -0.10433 0.00005 0.00000 -0.00107 -0.00107 -0.10541 D5 1.66670 0.00161 0.00000 -0.03551 -0.03550 1.63119 D6 0.03016 -0.00083 0.00000 0.00660 0.00658 0.03674 D7 -3.08021 -0.00019 0.00000 -0.01457 -0.01458 -3.09479 D8 -1.46723 0.00107 0.00000 -0.04962 -0.04960 -1.51684 D9 -3.10377 -0.00136 0.00000 -0.00751 -0.00752 -3.11130 D10 0.06904 -0.00072 0.00000 -0.02868 -0.02868 0.04036 D11 -0.47277 0.00022 0.00000 0.06161 0.06165 -0.41112 D12 2.66718 0.00071 0.00000 0.06835 0.06843 2.73562 D13 2.73680 -0.00012 0.00000 0.04939 0.04940 2.78620 D14 -0.40643 0.00037 0.00000 0.05613 0.05619 -0.35024 D15 0.02187 -0.00016 0.00000 -0.00817 -0.00813 0.01374 D16 -3.12661 -0.00014 0.00000 -0.00804 -0.00800 -3.13461 D17 3.09197 0.00020 0.00000 0.00515 0.00511 3.09708 D18 -0.05651 0.00022 0.00000 0.00528 0.00524 -0.05128 D19 0.35552 -0.00147 0.00000 -0.05451 -0.05451 0.30101 D20 -2.84599 -0.00015 0.00000 -0.03187 -0.03186 -2.87785 D21 -2.71918 -0.00181 0.00000 -0.06675 -0.06673 -2.78591 D22 0.36249 -0.00049 0.00000 -0.04412 -0.04409 0.31841 D23 -0.09907 0.00108 0.00000 0.02626 0.02628 -0.07279 D24 3.10571 -0.00031 0.00000 0.00232 0.00235 3.10806 D25 3.06489 0.00121 0.00000 0.02166 0.02167 3.08656 D26 -0.01352 -0.00018 0.00000 -0.00227 -0.00226 -0.01578 D27 1.68257 0.00050 0.00000 -0.05872 -0.05872 1.62385 D28 -1.37599 0.00042 0.00000 0.13043 0.13055 -1.24544 D29 0.74556 -0.00027 0.00000 0.13335 0.13330 0.87886 D30 2.78155 0.00005 0.00000 0.13317 0.13309 2.91464 D31 -0.03008 0.00029 0.00000 0.00772 0.00772 -0.02236 D32 3.12680 0.00026 0.00000 0.00324 0.00323 3.13003 D33 3.11324 -0.00023 0.00000 0.00061 0.00061 3.11385 D34 -0.01307 -0.00026 0.00000 -0.00388 -0.00388 -0.01695 D35 0.22943 0.00060 0.00000 -0.03489 -0.03491 0.19452 D36 -1.29063 -0.00134 0.00000 -0.02267 -0.02267 -1.31330 D37 -2.94178 -0.00001 0.00000 -0.01485 -0.01486 -2.95664 D38 -2.91378 0.00108 0.00000 -0.02825 -0.02824 -2.94202 D39 1.84935 -0.00086 0.00000 -0.01603 -0.01600 1.83335 D40 0.19820 0.00048 0.00000 -0.00821 -0.00819 0.19001 Item Value Threshold Converged? Maximum Force 0.005448 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.462106 0.001800 NO RMS Displacement 0.083559 0.001200 NO Predicted change in Energy=-1.161026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016013 -1.665404 1.150698 2 6 0 -1.201919 0.834461 0.477133 3 6 0 0.224538 -0.485905 1.986009 4 1 0 0.604439 -2.552278 1.378767 5 1 0 0.872597 -0.597127 2.854457 6 16 0 1.833687 0.481093 -1.225737 7 8 0 1.550084 -0.837184 -1.631197 8 8 0 2.671769 1.128645 -0.299640 9 6 0 -1.647384 -0.422699 -0.182089 10 6 0 -2.689915 -0.468707 -1.025762 11 1 0 -3.295643 0.389546 -1.276148 12 1 0 -3.014689 -1.374267 -1.517327 13 6 0 -1.464699 2.050263 -0.026986 14 1 0 -2.025066 2.213171 -0.935154 15 1 0 -1.140709 2.968512 0.440100 16 6 0 -0.383212 0.679353 1.692081 17 1 0 -0.266785 1.563174 2.317881 18 6 0 -0.880572 -1.638640 0.145627 19 1 0 -1.084555 -2.519728 -0.463828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.861184 0.000000 3 C 1.460289 2.460661 0.000000 4 H 1.088488 3.942826 2.186999 0.000000 5 H 2.185806 3.464785 1.089290 2.464180 0.000000 6 S 3.682232 3.498505 3.720182 4.182802 4.328307 7 O 3.283026 3.848763 3.868417 3.591055 4.542875 8 O 4.118644 3.961739 3.717513 4.543138 4.020403 9 C 2.467291 1.487771 2.865089 3.470170 3.949853 10 C 3.673024 2.484164 4.191073 4.579934 5.269163 11 H 4.591238 2.766879 4.878499 5.559995 5.950601 12 H 4.048243 3.484607 4.853364 4.782589 5.901477 13 C 4.169607 1.342148 3.652097 5.238402 4.557888 14 H 4.853877 2.138449 4.569345 5.914222 5.536729 15 H 4.828678 2.135250 4.023273 5.865642 4.753557 16 C 2.439336 1.473241 1.346692 3.393679 2.134848 17 H 3.444707 2.189487 2.133134 4.310210 2.500601 18 C 1.347126 2.515828 2.436611 2.135562 3.390592 19 H 2.132560 3.485652 3.442653 2.499783 4.305561 6 7 8 9 10 6 S 0.000000 7 O 1.408078 0.000000 8 O 1.406897 2.625968 0.000000 9 C 3.744849 3.534899 4.590813 0.000000 10 C 4.626563 4.298827 5.641493 1.341929 0.000000 11 H 5.130395 5.011187 6.091785 2.138567 1.079907 12 H 5.199436 4.597671 6.331124 2.134916 1.080349 13 C 3.844300 4.472109 4.246655 2.484546 2.973872 14 H 4.239635 4.750877 4.862132 2.767229 2.764544 15 H 4.220106 5.100388 4.297361 3.484846 4.045153 16 C 3.669824 4.133001 3.674469 2.514987 3.745075 17 H 4.259121 4.965677 3.959208 3.478447 4.602178 18 C 3.706900 3.115690 4.524959 1.474419 2.452472 19 H 4.254594 3.336919 5.239041 2.189449 2.664515 11 12 13 14 15 11 H 0.000000 12 H 1.802260 0.000000 13 C 2.769610 4.043636 0.000000 14 H 2.248611 3.766695 1.079499 0.000000 15 H 3.773634 5.118891 1.079963 1.801097 0.000000 16 C 4.168528 4.630585 2.450346 3.456970 2.716893 17 H 4.844422 5.557729 2.677808 3.754501 2.502954 18 C 3.459415 2.718412 3.738850 4.161057 4.623877 19 H 3.743348 2.479387 4.606534 4.848406 5.562465 16 17 18 19 16 C 0.000000 17 H 1.089183 0.000000 18 C 2.830544 3.917529 0.000000 19 H 3.920962 5.007668 1.090578 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 -0.589622 -1.985446 0.359690 2 6 0 -1.251306 0.787971 0.597828 3 6 0 -0.453563 -1.294088 1.638736 4 1 0 -0.202505 -3.000665 0.294291 5 1 0 -0.074849 -1.871812 2.480973 6 16 0 2.050011 0.432200 -0.504113 7 8 0 1.711831 -0.530395 -1.474540 8 8 0 2.694837 0.469449 0.745756 9 6 0 -1.670094 0.013600 -0.601518 10 6 0 -2.453161 0.530406 -1.560940 11 1 0 -2.854755 1.532406 -1.530643 12 1 0 -2.754190 -0.020135 -2.440394 13 6 0 -1.211858 2.129392 0.617667 14 1 0 -1.489568 2.748698 -0.221771 15 1 0 -0.903532 2.700816 1.480644 16 6 0 -0.805514 0.000118 1.760151 17 1 0 -0.741623 0.527238 2.711141 18 6 0 -1.181463 -1.374978 -0.685203 19 1 0 -1.333003 -1.886028 -1.636635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621054 0.7330504 0.7273535 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 331.2852995163 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998102 -0.061462 0.001968 -0.003359 Ang= -7.06 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) = -0.125000657093E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9996 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 -0.000561406 0.000608095 0.000003855 2 6 -0.000276553 -0.000236163 -0.000284930 3 6 -0.000729663 -0.000630992 0.000788731 4 1 -0.000525658 -0.000259450 0.000335070 5 1 -0.000140824 -0.000002284 0.000065091 6 16 0.000178761 -0.000966790 -0.000957801 7 8 0.001292669 0.001215700 -0.000460505 8 8 0.000193237 -0.000019827 0.000047227 9 6 0.000209498 -0.000222508 0.000118637 10 6 -0.000256923 -0.000082368 0.000255961 11 1 0.000005852 -0.000027825 -0.000007269 12 1 -0.000010292 0.000020084 0.000007159 13 6 -0.000948873 0.000016158 0.000631303 14 1 -0.000045309 0.000015161 0.000011247 15 1 0.000055617 0.000018616 -0.000000692 16 6 0.001337703 0.000900440 -0.000298359 17 1 0.000281087 0.000211822 -0.000078561 18 6 -0.000856052 -0.000894641 0.000363169 19 1 0.000797129 0.000336771 -0.000539333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337703 RMS 0.000517964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002452528 RMS 0.000537986 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00424 0.00269 0.00378 0.00574 0.00980 Eigenvalues --- 0.01374 0.01650 0.01827 0.01920 0.01954 Eigenvalues --- 0.02144 0.02268 0.02604 0.02798 0.04160 Eigenvalues --- 0.04422 0.04472 0.06903 0.07321 0.08540 Eigenvalues --- 0.08605 0.08832 0.10191 0.10610 0.10745 Eigenvalues --- 0.10828 0.11091 0.12673 0.14597 0.14930 Eigenvalues --- 0.16020 0.17691 0.24412 0.26119 0.26486 Eigenvalues --- 0.26886 0.26956 0.27260 0.27944 0.27969 Eigenvalues --- 0.28127 0.36887 0.37760 0.38953 0.43368 Eigenvalues --- 0.50208 0.54961 0.61311 0.69573 0.75356 Eigenvalues --- 0.76847 Eigenvectors required to have negative eigenvalues: D29 D30 D28 D27 D38 1 0.44265 0.43718 0.41121 -0.36715 -0.19316 D40 D35 D23 A27 D37 1 -0.17335 -0.15928 -0.14633 -0.14587 -0.13947 RFO step: Lambda0=4.498271987D-04 Lambda=-1.38122191D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.08962014 RMS(Int)= 0.01092268 Iteration 2 RMS(Cart)= 0.01931586 RMS(Int)= 0.00011934 Iteration 3 RMS(Cart)= 0.00006035 RMS(Int)= 0.00011783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75955 0.00026 0.00000 -0.00082 -0.00071 2.75884 R2 2.05694 0.00000 0.00000 0.00030 0.00030 2.05724 R3 2.54570 -0.00020 0.00000 -0.00091 -0.00084 2.54486 R4 2.81148 0.00028 0.00000 -0.00037 -0.00048 2.81100 R5 2.53629 -0.00001 0.00000 0.00104 0.00104 2.53734 R6 2.78402 0.00044 0.00000 -0.00032 -0.00039 2.78363 R7 2.05846 -0.00003 0.00000 0.00032 0.00032 2.05878 R8 2.54488 0.00030 0.00000 -0.00052 -0.00048 2.54440 R9 2.66088 -0.00111 0.00000 -0.00326 -0.00326 2.65763 R10 2.65865 0.00014 0.00000 -0.00068 -0.00068 2.65797 R11 5.88780 0.00214 0.00000 0.29109 0.29109 6.17889 R12 2.53588 0.00005 0.00000 0.00117 0.00117 2.53705 R13 2.78625 0.00003 0.00000 -0.00093 -0.00097 2.78528 R14 2.04073 -0.00002 0.00000 -0.00023 -0.00023 2.04050 R15 2.04156 -0.00002 0.00000 -0.00002 -0.00002 2.04154 R16 2.03996 0.00002 0.00000 0.00011 0.00011 2.04006 R17 2.04083 0.00003 0.00000 -0.00071 -0.00071 2.04013 R18 2.05826 0.00016 0.00000 0.00064 0.00064 2.05889 R19 2.06089 -0.00012 0.00000 0.00003 0.00003 2.06093 A1 2.04998 -0.00011 0.00000 -0.00149 -0.00143 2.04855 A2 2.10107 0.00045 0.00000 0.00230 0.00216 2.10323 A3 2.13212 -0.00034 0.00000 -0.00085 -0.00079 2.13132 A4 2.14171 0.00002 0.00000 0.00047 0.00067 2.14238 A5 2.02956 0.00005 0.00000 0.00543 0.00490 2.03445 A6 2.11056 -0.00006 0.00000 -0.00507 -0.00486 2.10569 A7 2.04714 0.00003 0.00000 0.00008 0.00016 2.04730 A8 2.10552 0.00003 0.00000 0.00077 0.00060 2.10612 A9 2.13040 -0.00006 0.00000 -0.00075 -0.00067 2.12973 A10 2.40452 -0.00027 0.00000 0.00313 0.00313 2.40765 A11 1.80672 0.00245 0.00000 0.02368 0.02368 1.83040 A12 2.14142 -0.00014 0.00000 -0.00024 -0.00002 2.14140 A13 2.02935 0.00034 0.00000 0.00648 0.00602 2.03538 A14 2.11240 -0.00020 0.00000 -0.00628 -0.00606 2.10633 A15 2.15830 0.00001 0.00000 0.00127 0.00127 2.15957 A16 2.15119 0.00001 0.00000 -0.00028 -0.00028 2.15090 A17 1.97365 -0.00002 0.00000 -0.00096 -0.00096 1.97269 A18 2.15835 0.00002 0.00000 0.00011 0.00011 2.15847 A19 2.15200 -0.00003 0.00000 0.00068 0.00068 2.15268 A20 1.97281 0.00000 0.00000 -0.00079 -0.00079 1.97202 A21 2.11985 -0.00028 0.00000 0.00393 0.00358 2.12343 A22 2.03510 0.00015 0.00000 -0.00090 -0.00075 2.03435 A23 2.12761 0.00015 0.00000 -0.00271 -0.00255 2.12506 A24 1.48205 0.00054 0.00000 0.02639 0.02643 1.50848 A25 2.12746 -0.00044 0.00000 -0.00003 -0.00011 2.12735 A26 2.12395 0.00020 0.00000 -0.00078 -0.00082 2.12313 A27 1.63768 0.00112 0.00000 -0.04618 -0.04621 1.59147 A28 1.60585 -0.00118 0.00000 0.00934 0.00936 1.61520 A29 2.03174 0.00023 0.00000 0.00089 0.00097 2.03270 D1 -0.11620 0.00030 0.00000 0.02664 0.02665 -0.08955 D2 3.04233 0.00032 0.00000 0.01952 0.01952 3.06185 D3 3.01925 0.00014 0.00000 0.01931 0.01934 3.03858 D4 -0.10541 0.00016 0.00000 0.01220 0.01221 -0.09320 D5 1.63119 0.00090 0.00000 -0.04567 -0.04565 1.58554 D6 0.03674 -0.00079 0.00000 -0.00754 -0.00756 0.02917 D7 -3.09479 -0.00018 0.00000 -0.01825 -0.01827 -3.11306 D8 -1.51684 0.00073 0.00000 -0.05335 -0.05332 -1.57016 D9 -3.11130 -0.00095 0.00000 -0.01522 -0.01523 -3.12653 D10 0.04036 -0.00034 0.00000 -0.02593 -0.02594 0.01442 D11 -0.41112 0.00017 0.00000 0.06926 0.06929 -0.34183 D12 2.73562 0.00043 0.00000 0.07675 0.07683 2.81245 D13 2.78620 -0.00006 0.00000 0.05242 0.05241 2.83862 D14 -0.35024 0.00020 0.00000 0.05991 0.05996 -0.29029 D15 0.01374 -0.00008 0.00000 -0.01065 -0.01061 0.00313 D16 -3.13461 -0.00008 0.00000 -0.01002 -0.00998 3.13859 D17 3.09708 0.00016 0.00000 0.00728 0.00725 3.10433 D18 -0.05128 0.00016 0.00000 0.00791 0.00787 -0.04340 D19 0.30101 -0.00093 0.00000 -0.05876 -0.05876 0.24226 D20 -2.87785 -0.00023 0.00000 -0.04922 -0.04920 -2.92705 D21 -2.78591 -0.00116 0.00000 -0.07545 -0.07544 -2.86135 D22 0.31841 -0.00046 0.00000 -0.06591 -0.06588 0.25253 D23 -0.07279 0.00069 0.00000 0.02246 0.02249 -0.05030 D24 3.10806 -0.00005 0.00000 0.01236 0.01239 3.12045 D25 3.08656 0.00071 0.00000 0.01499 0.01501 3.10157 D26 -0.01578 -0.00003 0.00000 0.00489 0.00491 -0.01087 D27 1.62385 0.00019 0.00000 -0.11110 -0.11110 1.51275 D28 -1.24544 0.00031 0.00000 0.18149 0.18187 -1.06357 D29 0.87886 -0.00019 0.00000 0.18501 0.18475 1.06361 D30 2.91464 0.00002 0.00000 0.18341 0.18329 3.09793 D31 -0.02236 0.00014 0.00000 0.00654 0.00654 -0.01582 D32 3.13003 0.00014 0.00000 0.00260 0.00260 3.13264 D33 3.11385 -0.00013 0.00000 -0.00126 -0.00126 3.11258 D34 -0.01695 -0.00013 0.00000 -0.00520 -0.00520 -0.02215 D35 0.19452 0.00058 0.00000 -0.02924 -0.02927 0.16525 D36 -1.31330 -0.00073 0.00000 -0.03173 -0.03172 -1.34501 D37 -2.95664 0.00000 0.00000 -0.01907 -0.01910 -2.97574 D38 -2.94202 0.00084 0.00000 -0.02190 -0.02191 -2.96393 D39 1.83335 -0.00047 0.00000 -0.02439 -0.02435 1.80900 D40 0.19001 0.00026 0.00000 -0.01173 -0.01173 0.17827 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.456402 0.001800 NO RMS Displacement 0.096823 0.001200 NO Predicted change in Energy=-5.566637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005897 -1.656813 1.167483 2 6 0 -1.233805 0.838931 0.480197 3 6 0 0.225906 -0.463590 1.976083 4 1 0 0.564975 -2.549460 1.417350 5 1 0 0.891330 -0.562208 2.833060 6 16 0 2.016138 0.488103 -1.234620 7 8 0 1.568349 -0.733134 -1.769315 8 8 0 2.913286 0.928561 -0.244937 9 6 0 -1.662847 -0.423143 -0.179959 10 6 0 -2.693131 -0.478276 -1.038978 11 1 0 -3.296680 0.375988 -1.307114 12 1 0 -3.007135 -1.388215 -1.529429 13 6 0 -1.561534 2.052834 0.009157 14 1 0 -2.159124 2.210036 -0.876064 15 1 0 -1.257710 2.974615 0.481941 16 6 0 -0.374956 0.701566 1.669038 17 1 0 -0.229899 1.597760 2.271406 18 6 0 -0.906185 -1.639733 0.166113 19 1 0 -1.113106 -2.527545 -0.432529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865111 0.000000 3 C 1.459914 2.462721 0.000000 4 H 1.088645 3.949058 2.185864 0.000000 5 H 2.185709 3.466317 1.089461 2.461689 0.000000 6 S 3.802550 3.691315 3.797270 4.285511 4.349065 7 O 3.457775 3.922213 3.987833 3.802714 4.655043 8 O 4.147374 4.210964 3.754068 4.513800 3.973004 9 C 2.466379 1.487519 2.866626 3.469267 3.952398 10 C 3.671328 2.484464 4.196616 4.575872 5.277129 11 H 4.591859 2.768439 4.888036 5.558177 5.963278 12 H 4.043873 3.484748 4.857582 4.774093 5.908606 13 C 4.186073 1.342701 3.660073 5.261764 4.563926 14 H 4.874935 2.139062 4.579452 5.944179 5.545106 15 H 4.846352 2.135818 4.031728 5.891737 4.759753 16 C 2.439203 1.473036 1.346440 3.393521 2.134374 17 H 3.443991 2.189082 2.131698 4.308210 2.497613 18 C 1.346682 2.519873 2.437404 2.134833 3.391863 19 H 2.131695 3.490100 3.443004 2.497697 4.306319 6 7 8 9 10 6 S 0.000000 7 O 1.406355 0.000000 8 O 1.406539 2.625607 0.000000 9 C 3.934159 3.614246 4.772035 0.000000 10 C 4.811380 4.331115 5.834519 1.342549 0.000000 11 H 5.314496 5.011217 6.324337 2.139743 1.079785 12 H 5.370358 4.628361 6.486043 2.135308 1.080337 13 C 4.098183 4.552005 4.620884 2.485255 2.964055 14 H 4.530610 4.832618 5.269710 2.768480 2.745674 15 H 4.455042 5.177080 4.702329 3.485255 4.036841 16 C 3.767509 4.202031 3.811478 2.518417 3.754906 17 H 4.309088 4.999419 4.081595 3.485195 4.619100 18 C 3.876817 3.269728 4.620980 1.473905 2.448347 19 H 4.419236 3.492436 5.309585 2.189638 2.657774 11 12 13 14 15 11 H 0.000000 12 H 1.801575 0.000000 13 C 2.748657 4.037056 0.000000 14 H 2.200811 3.754120 1.079556 0.000000 15 H 3.756458 5.112766 1.079589 1.800362 0.000000 16 C 4.183295 4.639584 2.447264 3.454892 2.712048 17 H 4.868643 5.574534 2.664230 3.742106 2.480788 18 C 3.456587 2.711477 3.753554 4.180515 4.638483 19 H 3.736764 2.467511 4.623424 4.871914 5.579509 16 17 18 19 16 C 0.000000 17 H 1.089520 0.000000 18 C 2.832432 3.920585 0.000000 19 H 3.922831 5.010934 1.090595 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 -0.595560 -1.826768 -0.867749 2 6 0 -1.349721 0.274691 0.927792 3 6 0 -0.456531 -1.993221 0.575966 4 1 0 -0.200157 -2.617388 -1.503142 5 1 0 -0.043540 -2.936107 0.932798 6 16 0 2.175836 0.659796 -0.095902 7 8 0 1.756770 0.642497 -1.438257 8 8 0 2.832762 -0.198382 0.804281 9 6 0 -1.723096 0.337539 -0.510733 10 6 0 -2.502162 1.307164 -1.016030 11 1 0 -2.928261 2.103493 -0.424223 12 1 0 -2.772181 1.365838 -2.060431 13 6 0 -1.422602 1.338134 1.744262 14 1 0 -1.757239 2.314321 1.427217 15 1 0 -1.156697 1.302639 2.789991 16 6 0 -0.838675 -1.016215 1.419960 17 1 0 -0.760942 -1.129245 2.500809 18 6 0 -1.206172 -0.738831 -1.374799 19 1 0 -1.343514 -0.608167 -2.448792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2695491 0.6862595 0.6781945 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 328.5180174707 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949456 -0.313750 0.006629 -0.007041 Ang= -36.59 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) = -0.131245170424E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9996 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 -0.000510854 0.000161090 0.000874282 2 6 -0.000420374 0.000146107 -0.000156975 3 6 -0.000204229 -0.000774530 0.000439978 4 1 -0.000189671 -0.000078093 0.000070473 5 1 -0.000071557 -0.000027805 -0.000006881 6 16 -0.000132467 -0.000072292 -0.000261832 7 8 0.000733943 -0.000020552 -0.000577966 8 8 0.000184131 0.000048123 0.000129154 9 6 -0.000363800 -0.000137844 0.000058949 10 6 -0.000071439 -0.000049623 0.000171472 11 1 0.000041043 0.000033907 -0.000013132 12 1 -0.000018958 0.000012511 0.000022070 13 6 -0.000548181 -0.000128386 0.000325475 14 1 -0.000055837 -0.000012961 0.000022116 15 1 0.000094604 0.000029022 -0.000023525 16 6 0.000880176 0.000807471 -0.000300171 17 1 0.000124090 0.000088169 -0.000051382 18 6 0.000197216 -0.000245280 -0.000441608 19 1 0.000332163 0.000220966 -0.000280496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880176 RMS 0.000321371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002795 RMS 0.000277102 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00267 0.00269 0.00348 0.00388 0.00980 Eigenvalues --- 0.01367 0.01649 0.01827 0.01920 0.01954 Eigenvalues --- 0.02145 0.02269 0.02605 0.02799 0.04140 Eigenvalues --- 0.04421 0.04472 0.06907 0.07324 0.08540 Eigenvalues --- 0.08605 0.08838 0.10184 0.10615 0.10747 Eigenvalues --- 0.10830 0.11101 0.12685 0.14668 0.14947 Eigenvalues --- 0.16038 0.17699 0.24403 0.26122 0.26490 Eigenvalues --- 0.26886 0.26956 0.27264 0.27952 0.27970 Eigenvalues --- 0.28127 0.36921 0.37799 0.38970 0.43405 Eigenvalues --- 0.50208 0.54960 0.61394 0.69581 0.75360 Eigenvalues --- 0.76848 Eigenvectors required to have negative eigenvalues: D29 D30 D28 D27 D38 1 0.43173 0.42415 0.40174 -0.37938 -0.19472 D40 D35 D23 D37 D21 1 -0.18384 -0.15516 -0.15317 -0.14429 0.13907 RFO step: Lambda0=2.917316352D-04 Lambda=-5.91195841D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08929483 RMS(Int)= 0.00699429 Iteration 2 RMS(Cart)= 0.01216014 RMS(Int)= 0.00011908 Iteration 3 RMS(Cart)= 0.00005776 RMS(Int)= 0.00011671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75884 -0.00005 0.00000 -0.00240 -0.00230 2.75654 R2 2.05724 -0.00002 0.00000 0.00015 0.00015 2.05739 R3 2.54486 0.00025 0.00000 0.00026 0.00030 2.54516 R4 2.81100 0.00021 0.00000 -0.00004 -0.00014 2.81087 R5 2.53734 -0.00009 0.00000 0.00074 0.00074 2.53808 R6 2.78363 0.00046 0.00000 0.00027 0.00023 2.78387 R7 2.05878 -0.00005 0.00000 0.00020 0.00020 2.05898 R8 2.54440 0.00060 0.00000 0.00084 0.00090 2.54530 R9 2.65763 -0.00005 0.00000 0.00078 0.00078 2.65841 R10 2.65797 0.00022 0.00000 0.00008 0.00008 2.65805 R11 6.17889 0.00100 0.00000 0.24140 0.24140 6.42029 R12 2.53705 -0.00008 0.00000 0.00071 0.00071 2.53776 R13 2.78528 0.00026 0.00000 -0.00002 -0.00007 2.78520 R14 2.04050 0.00001 0.00000 0.00010 0.00010 2.04060 R15 2.04154 -0.00002 0.00000 -0.00007 -0.00007 2.04147 R16 2.04006 0.00001 0.00000 0.00019 0.00019 2.04026 R17 2.04013 0.00004 0.00000 -0.00038 -0.00038 2.03975 R18 2.05889 0.00006 0.00000 0.00037 0.00037 2.05926 R19 2.06093 -0.00009 0.00000 0.00038 0.00038 2.06131 A1 2.04855 -0.00002 0.00000 0.00011 0.00019 2.04875 A2 2.10323 0.00020 0.00000 0.00051 0.00035 2.10358 A3 2.13132 -0.00017 0.00000 -0.00060 -0.00052 2.13080 A4 2.14238 -0.00010 0.00000 -0.00016 0.00005 2.14243 A5 2.03445 0.00001 0.00000 0.00398 0.00354 2.03799 A6 2.10569 0.00010 0.00000 -0.00354 -0.00333 2.10236 A7 2.04730 -0.00002 0.00000 0.00035 0.00042 2.04771 A8 2.10612 0.00001 0.00000 -0.00002 -0.00016 2.10596 A9 2.12973 0.00001 0.00000 -0.00030 -0.00023 2.12949 A10 2.40765 -0.00006 0.00000 0.00198 0.00198 2.40963 A11 1.83040 0.00044 0.00000 -0.00973 -0.00973 1.82066 A12 2.14140 -0.00014 0.00000 0.00059 0.00082 2.14223 A13 2.03538 0.00013 0.00000 0.00307 0.00260 2.03798 A14 2.10633 0.00001 0.00000 -0.00363 -0.00340 2.10294 A15 2.15957 -0.00005 0.00000 0.00019 0.00019 2.15976 A16 2.15090 0.00004 0.00000 0.00017 0.00017 2.15107 A17 1.97269 0.00002 0.00000 -0.00034 -0.00034 1.97235 A18 2.15847 -0.00001 0.00000 -0.00007 -0.00007 2.15840 A19 2.15268 -0.00001 0.00000 0.00053 0.00053 2.15321 A20 1.97202 0.00002 0.00000 -0.00046 -0.00046 1.97157 A21 2.12343 -0.00012 0.00000 0.00424 0.00397 2.12740 A22 2.03435 0.00006 0.00000 -0.00128 -0.00115 2.03319 A23 2.12506 0.00007 0.00000 -0.00282 -0.00269 2.12237 A24 1.50848 0.00028 0.00000 0.03080 0.03086 1.53934 A25 2.12735 -0.00015 0.00000 0.00322 0.00315 2.13050 A26 2.12313 0.00012 0.00000 -0.00216 -0.00221 2.12092 A27 1.59147 0.00075 0.00000 -0.04109 -0.04114 1.55033 A28 1.61520 -0.00063 0.00000 0.00987 0.00988 1.62508 A29 2.03270 0.00003 0.00000 -0.00106 -0.00094 2.03176 D1 -0.08955 0.00012 0.00000 0.02143 0.02143 -0.06812 D2 3.06185 0.00012 0.00000 0.01789 0.01791 3.07976 D3 3.03858 0.00019 0.00000 0.02329 0.02329 3.06188 D4 -0.09320 0.00019 0.00000 0.01975 0.01977 -0.07343 D5 1.58554 0.00043 0.00000 -0.03636 -0.03632 1.54922 D6 0.02917 -0.00064 0.00000 -0.00685 -0.00686 0.02232 D7 -3.11306 -0.00014 0.00000 -0.00568 -0.00571 -3.11877 D8 -1.57016 0.00051 0.00000 -0.03441 -0.03436 -1.60452 D9 -3.12653 -0.00057 0.00000 -0.00490 -0.00490 -3.13143 D10 0.01442 -0.00007 0.00000 -0.00373 -0.00375 0.01067 D11 -0.34183 0.00012 0.00000 0.06984 0.06984 -0.27199 D12 2.81245 0.00020 0.00000 0.06765 0.06765 2.88010 D13 2.83862 0.00005 0.00000 0.06164 0.06163 2.90025 D14 -0.29029 0.00014 0.00000 0.05945 0.05945 -0.23084 D15 0.00313 0.00002 0.00000 -0.00295 -0.00293 0.00021 D16 3.13859 0.00004 0.00000 -0.00180 -0.00178 3.13681 D17 3.10433 0.00008 0.00000 0.00575 0.00573 3.11005 D18 -0.04340 0.00011 0.00000 0.00689 0.00687 -0.03653 D19 0.24226 -0.00062 0.00000 -0.04948 -0.04953 0.19273 D20 -2.92705 -0.00015 0.00000 -0.04375 -0.04377 -2.97082 D21 -2.86135 -0.00068 0.00000 -0.05758 -0.05761 -2.91896 D22 0.25253 -0.00021 0.00000 -0.05184 -0.05185 0.20068 D23 -0.05030 0.00045 0.00000 0.01008 0.01008 -0.04022 D24 3.12045 -0.00004 0.00000 0.00402 0.00400 3.12444 D25 3.10157 0.00045 0.00000 0.00637 0.00638 3.10795 D26 -0.01087 -0.00004 0.00000 0.00030 0.00030 -0.01057 D27 1.51275 0.00009 0.00000 -0.13814 -0.13814 1.37461 D28 -1.06357 0.00012 0.00000 0.18879 0.18925 -0.87431 D29 1.06361 -0.00008 0.00000 0.19407 0.19378 1.25739 D30 3.09793 -0.00003 0.00000 0.19099 0.19081 -2.99444 D31 -0.01582 0.00008 0.00000 0.00344 0.00345 -0.01237 D32 3.13264 0.00007 0.00000 -0.00028 -0.00027 3.13237 D33 3.11258 -0.00001 0.00000 0.00576 0.00576 3.11834 D34 -0.02215 -0.00002 0.00000 0.00204 0.00204 -0.02011 D35 0.16525 0.00048 0.00000 -0.03308 -0.03313 0.13212 D36 -1.34501 -0.00033 0.00000 -0.04375 -0.04370 -1.38871 D37 -2.97574 0.00000 0.00000 -0.03419 -0.03422 -3.00996 D38 -2.96393 0.00057 0.00000 -0.03525 -0.03530 -2.99922 D39 1.80900 -0.00024 0.00000 -0.04592 -0.04586 1.76314 D40 0.17827 0.00009 0.00000 -0.03636 -0.03639 0.14189 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.482358 0.001800 NO RMS Displacement 0.092509 0.001200 NO Predicted change in Energy=-1.743438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011899 -1.637528 1.184571 2 6 0 -1.267849 0.847725 0.491427 3 6 0 0.234488 -0.432831 1.969298 4 1 0 0.552552 -2.530600 1.447511 5 1 0 0.919803 -0.516447 2.812212 6 16 0 2.160620 0.458146 -1.247739 7 8 0 1.564361 -0.630901 -1.909141 8 8 0 3.071853 0.673309 -0.198061 9 6 0 -1.670834 -0.418209 -0.177537 10 6 0 -2.677563 -0.482695 -1.063982 11 1 0 -3.277956 0.367145 -1.352686 12 1 0 -2.971736 -1.395789 -1.560743 13 6 0 -1.656280 2.056549 0.053515 14 1 0 -2.286159 2.206156 -0.810504 15 1 0 -1.373399 2.981004 0.533559 16 6 0 -0.374193 0.727236 1.656356 17 1 0 -0.213530 1.632393 2.241465 18 6 0 -0.916016 -1.630701 0.186320 19 1 0 -1.128287 -2.527680 -0.396956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869554 0.000000 3 C 1.458697 2.465957 0.000000 4 H 1.088725 3.954875 2.184962 0.000000 5 H 2.184973 3.468837 1.089565 2.460507 0.000000 6 S 3.876572 3.864048 3.853978 4.333919 4.355762 7 O 3.615099 3.996308 4.104885 3.987446 4.766522 8 O 4.094039 4.397593 3.737864 4.395431 3.886976 9 C 2.468632 1.487447 2.870430 3.470796 3.957228 10 C 3.673607 2.485278 4.205153 4.575495 5.288389 11 H 4.596033 2.769881 4.900286 5.559751 5.978988 12 H 4.044233 3.485396 4.865013 4.770534 5.919463 13 C 4.198747 1.343094 3.666367 5.278646 4.568032 14 H 4.891471 2.139466 4.587507 5.966052 5.551111 15 H 4.858841 2.136304 4.037440 5.909516 4.762688 16 C 2.438431 1.473159 1.346916 3.393519 2.134754 17 H 3.442392 2.188590 2.130715 4.306711 2.495538 18 C 1.346840 2.521799 2.436711 2.134740 3.392212 19 H 2.130709 3.493145 3.441614 2.495453 4.305635 6 7 8 9 10 6 S 0.000000 7 O 1.406769 0.000000 8 O 1.406579 2.627031 0.000000 9 C 4.073496 3.675619 4.866715 0.000000 10 C 4.932237 4.327837 5.928064 1.342924 0.000000 11 H 5.440349 4.975316 6.461189 2.140233 1.079838 12 H 5.465905 4.613308 6.531694 2.135711 1.080300 13 C 4.337842 4.631083 4.932735 2.485563 2.956278 14 H 4.797974 4.907382 5.606514 2.768856 2.728987 15 H 4.693306 5.257668 5.061717 3.485509 4.031153 16 C 3.864124 4.279638 3.913694 2.521208 3.764264 17 H 4.380638 5.050834 4.202959 3.490026 4.633685 18 C 3.985661 3.397473 4.621613 1.473866 2.446267 19 H 4.522820 3.624201 5.284606 2.189149 2.650876 11 12 13 14 15 11 H 0.000000 12 H 1.801387 0.000000 13 C 2.731542 4.031735 0.000000 14 H 2.158607 3.742576 1.079657 0.000000 15 H 3.743997 5.108531 1.079389 1.800007 0.000000 16 C 4.197123 4.648030 2.445388 3.453725 2.708977 17 H 4.889733 5.588772 2.654913 3.733566 2.465966 18 C 3.455241 2.708024 3.763169 4.194332 4.647322 19 H 3.730216 2.456396 4.636470 4.890899 5.592096 16 17 18 19 16 C 0.000000 17 H 1.089713 0.000000 18 C 2.830979 3.919808 0.000000 19 H 3.921636 5.010415 1.090798 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 -0.562585 -1.388722 -1.471460 2 6 0 -1.453931 -0.094326 0.929452 3 6 0 -0.453490 -2.056668 -0.179275 4 1 0 -0.136579 -1.896475 -2.335189 5 1 0 -0.010705 -3.052124 -0.166612 6 16 0 2.274891 0.634961 0.225964 7 8 0 1.803457 1.289668 -0.926473 8 8 0 2.900772 -0.580523 0.556624 9 6 0 -1.747185 0.495821 -0.404050 10 6 0 -2.497894 1.598167 -0.561258 11 1 0 -2.954588 2.134620 0.257094 12 1 0 -2.709181 2.038389 -1.524902 13 6 0 -1.647118 0.574114 2.078264 14 1 0 -2.027167 1.583504 2.126784 15 1 0 -1.441825 0.154227 3.051214 16 6 0 -0.893899 -1.456812 0.943398 17 1 0 -0.834403 -1.948022 1.914299 18 6 0 -1.181675 -0.197133 -1.575499 19 1 0 -1.290984 0.306706 -2.536768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2721817 0.6600332 0.6405286 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 326.6009625756 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981054 -0.193171 0.014525 -0.002529 Ang= -22.34 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) = -0.133206246883E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9996 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 -0.000551796 -0.000051545 0.000306969 2 6 -0.000263615 0.000148542 -0.000003211 3 6 -0.000301737 0.000089895 0.000340280 4 1 -0.000139507 -0.000036343 0.000043708 5 1 -0.000076591 -0.000002541 -0.000014599 6 16 -0.000655136 -0.000622120 -0.000261822 7 8 0.000946733 0.000491773 -0.000081982 8 8 0.000052172 -0.000035248 -0.000035968 9 6 -0.000046776 -0.000141048 0.000179397 10 6 -0.000020791 -0.000048412 0.000201081 11 1 0.000034964 0.000018431 0.000004946 12 1 -0.000013168 0.000014590 0.000025190 13 6 -0.000326763 -0.000142544 0.000227507 14 1 -0.000051055 -0.000021384 0.000039496 15 1 0.000070979 0.000016766 -0.000021089 16 6 0.000866713 0.000436723 -0.000202904 17 1 0.000033209 0.000021586 -0.000044797 18 6 0.000180110 -0.000380629 -0.000409754 19 1 0.000262056 0.000243507 -0.000292448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946733 RMS 0.000284273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904474 RMS 0.000218019 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00100 0.00177 0.00269 0.00381 0.00980 Eigenvalues --- 0.01365 0.01648 0.01827 0.01920 0.01954 Eigenvalues --- 0.02145 0.02268 0.02606 0.02799 0.04124 Eigenvalues --- 0.04421 0.04471 0.06911 0.07331 0.08540 Eigenvalues --- 0.08606 0.08849 0.10186 0.10619 0.10749 Eigenvalues --- 0.10832 0.11106 0.12687 0.14715 0.14953 Eigenvalues --- 0.16031 0.17701 0.24401 0.26124 0.26492 Eigenvalues --- 0.26886 0.26956 0.27265 0.27957 0.27970 Eigenvalues --- 0.28128 0.36937 0.37818 0.38980 0.43433 Eigenvalues --- 0.50205 0.54959 0.61447 0.69589 0.75362 Eigenvalues --- 0.76849 Eigenvectors required to have negative eigenvalues: D29 D30 D28 D27 D38 1 -0.41985 -0.41132 -0.39432 0.38686 0.18869 D40 D23 D21 R11 D35 1 0.18429 0.15963 -0.15567 0.15332 0.14676 RFO step: Lambda0=3.881308374D-04 Lambda=-3.42108780D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09166547 RMS(Int)= 0.02089022 Iteration 2 RMS(Cart)= 0.04878700 RMS(Int)= 0.00173525 Iteration 3 RMS(Cart)= 0.00242150 RMS(Int)= 0.00020016 Iteration 4 RMS(Cart)= 0.00000480 RMS(Int)= 0.00020015 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75654 0.00038 0.00000 -0.00173 -0.00164 2.75490 R2 2.05739 -0.00003 0.00000 -0.00020 -0.00020 2.05719 R3 2.54516 0.00001 0.00000 0.00027 0.00021 2.54537 R4 2.81087 0.00021 0.00000 -0.00004 -0.00014 2.81073 R5 2.53808 -0.00012 0.00000 0.00101 0.00101 2.53908 R6 2.78387 0.00015 0.00000 -0.00115 -0.00108 2.78279 R7 2.05898 -0.00006 0.00000 0.00044 0.00044 2.05942 R8 2.54530 0.00001 0.00000 -0.00144 -0.00128 2.54402 R9 2.65841 -0.00090 0.00000 -0.00001 -0.00001 2.65840 R10 2.65805 0.00000 0.00000 -0.00112 -0.00112 2.65693 R11 6.42029 0.00044 0.00000 0.17907 0.17907 6.59936 R12 2.53776 -0.00015 0.00000 0.00066 0.00066 2.53842 R13 2.78520 0.00003 0.00000 0.00063 0.00047 2.78567 R14 2.04060 -0.00001 0.00000 0.00004 0.00004 2.04064 R15 2.04147 -0.00002 0.00000 -0.00009 -0.00009 2.04138 R16 2.04026 0.00000 0.00000 0.00019 0.00019 2.04045 R17 2.03975 0.00002 0.00000 -0.00032 -0.00032 2.03943 R18 2.05926 0.00000 0.00000 -0.00005 -0.00005 2.05921 R19 2.06131 -0.00009 0.00000 0.00076 0.00076 2.06207 A1 2.04875 -0.00004 0.00000 -0.00022 -0.00003 2.04872 A2 2.10358 0.00019 0.00000 -0.00092 -0.00133 2.10225 A3 2.13080 -0.00015 0.00000 0.00108 0.00128 2.13208 A4 2.14243 -0.00009 0.00000 0.00008 0.00031 2.14274 A5 2.03799 0.00005 0.00000 0.00300 0.00254 2.04052 A6 2.10236 0.00004 0.00000 -0.00304 -0.00281 2.09955 A7 2.04771 -0.00005 0.00000 -0.00022 -0.00014 2.04757 A8 2.10596 0.00011 0.00000 -0.00042 -0.00060 2.10536 A9 2.12949 -0.00006 0.00000 0.00061 0.00068 2.13018 A10 2.40963 -0.00009 0.00000 0.00616 0.00616 2.41580 A11 1.82066 -0.00052 0.00000 -0.05311 -0.05311 1.76755 A12 2.14223 -0.00018 0.00000 0.00168 0.00202 2.14425 A13 2.03798 0.00026 0.00000 0.00107 0.00034 2.03831 A14 2.10294 -0.00008 0.00000 -0.00265 -0.00231 2.10063 A15 2.15976 -0.00005 0.00000 0.00027 0.00026 2.16002 A16 2.15107 0.00003 0.00000 0.00011 0.00011 2.15118 A17 1.97235 0.00002 0.00000 -0.00036 -0.00037 1.97199 A18 2.15840 -0.00001 0.00000 0.00001 0.00001 2.15841 A19 2.15321 -0.00001 0.00000 0.00037 0.00037 2.15358 A20 1.97157 0.00002 0.00000 -0.00038 -0.00038 1.97119 A21 2.12740 -0.00021 0.00000 0.00379 0.00356 2.13096 A22 2.03319 0.00009 0.00000 -0.00183 -0.00177 2.03143 A23 2.12237 0.00013 0.00000 -0.00226 -0.00219 2.12018 A24 1.53934 0.00009 0.00000 0.04204 0.04215 1.58149 A25 2.13050 -0.00035 0.00000 0.00494 0.00478 2.13528 A26 2.12092 0.00024 0.00000 -0.00417 -0.00440 2.11652 A27 1.55033 0.00053 0.00000 -0.06550 -0.06555 1.48478 A28 1.62508 -0.00040 0.00000 0.02381 0.02383 1.64892 A29 2.03176 0.00010 0.00000 -0.00077 -0.00038 2.03138 D1 -0.06812 0.00006 0.00000 0.02922 0.02922 -0.03890 D2 3.07976 0.00005 0.00000 0.03569 0.03574 3.11550 D3 3.06188 0.00013 0.00000 0.02309 0.02308 3.08496 D4 -0.07343 0.00012 0.00000 0.02956 0.02960 -0.04383 D5 1.54922 0.00025 0.00000 -0.03471 -0.03460 1.51462 D6 0.02232 -0.00045 0.00000 0.01655 0.01657 0.03888 D7 -3.11877 -0.00017 0.00000 0.01899 0.01896 -3.09981 D8 -1.60452 0.00033 0.00000 -0.04115 -0.04105 -1.64558 D9 -3.13143 -0.00037 0.00000 0.01011 0.01011 -3.12132 D10 0.01067 -0.00009 0.00000 0.01256 0.01251 0.02318 D11 -0.27199 0.00007 0.00000 0.07672 0.07672 -0.19527 D12 2.88010 0.00013 0.00000 0.06522 0.06518 2.94528 D13 2.90025 0.00003 0.00000 0.07555 0.07557 2.97582 D14 -0.23084 0.00009 0.00000 0.06404 0.06402 -0.16681 D15 0.00021 0.00004 0.00000 -0.00141 -0.00139 -0.00119 D16 3.13681 0.00004 0.00000 -0.00005 -0.00002 3.13678 D17 3.11005 0.00008 0.00000 -0.00009 -0.00011 3.10994 D18 -0.03653 0.00008 0.00000 0.00128 0.00126 -0.03527 D19 0.19273 -0.00046 0.00000 -0.02191 -0.02200 0.17074 D20 -2.97082 -0.00010 0.00000 -0.03722 -0.03728 -3.00810 D21 -2.91896 -0.00050 0.00000 -0.02312 -0.02317 -2.94213 D22 0.20068 -0.00013 0.00000 -0.03843 -0.03846 0.16222 D23 -0.04022 0.00033 0.00000 -0.02543 -0.02547 -0.06569 D24 3.12444 -0.00005 0.00000 -0.00935 -0.00942 3.11502 D25 3.10795 0.00033 0.00000 -0.01864 -0.01863 3.08932 D26 -0.01057 -0.00006 0.00000 -0.00256 -0.00258 -0.01315 D27 1.37461 0.00011 0.00000 -0.23734 -0.23734 1.13727 D28 -0.87431 0.00016 0.00000 0.29231 0.29336 -0.58095 D29 1.25739 -0.00022 0.00000 0.29868 0.29823 1.55562 D30 -2.99444 -0.00009 0.00000 0.29470 0.29409 -2.70035 D31 -0.01237 0.00005 0.00000 -0.00043 -0.00043 -0.01280 D32 3.13237 0.00005 0.00000 -0.00501 -0.00501 3.12735 D33 3.11834 -0.00001 0.00000 0.01152 0.01152 3.12987 D34 -0.02011 -0.00001 0.00000 0.00694 0.00695 -0.01316 D35 0.13212 0.00032 0.00000 -0.06274 -0.06280 0.06932 D36 -1.38871 -0.00013 0.00000 -0.07099 -0.07086 -1.45957 D37 -3.00996 0.00006 0.00000 -0.06507 -0.06509 -3.07504 D38 -2.99922 0.00038 0.00000 -0.07400 -0.07406 -3.07329 D39 1.76314 -0.00007 0.00000 -0.08225 -0.08213 1.68101 D40 0.14189 0.00011 0.00000 -0.07633 -0.07635 0.06554 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.842394 0.001800 NO RMS Displacement 0.129557 0.001200 NO Predicted change in Energy= 5.312308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016914 -1.591772 1.196254 2 6 0 -1.310180 0.863311 0.515798 3 6 0 0.258907 -0.375133 1.962086 4 1 0 0.591461 -2.476072 1.466434 5 1 0 0.973313 -0.434634 2.782902 6 16 0 2.273797 0.360189 -1.254852 7 8 0 1.479109 -0.462026 -2.074257 8 8 0 3.134668 0.227533 -0.151175 9 6 0 -1.663356 -0.405506 -0.175327 10 6 0 -2.624605 -0.482899 -1.110421 11 1 0 -3.222928 0.358443 -1.427042 12 1 0 -2.877668 -1.398132 -1.625446 13 6 0 -1.763685 2.061946 0.112143 14 1 0 -2.413889 2.200407 -0.738703 15 1 0 -1.517389 2.988077 0.608471 16 6 0 -0.393538 0.764093 1.664030 17 1 0 -0.241569 1.674891 2.242619 18 6 0 -0.900986 -1.606701 0.210597 19 1 0 -1.120400 -2.519738 -0.345225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872565 0.000000 3 C 1.457831 2.467291 0.000000 4 H 1.088618 3.958715 2.184081 0.000000 5 H 2.184289 3.469691 1.089796 2.458936 0.000000 6 S 3.861552 4.029047 3.866415 4.275514 4.315838 7 O 3.756405 4.030512 4.217642 4.169027 4.883499 8 O 3.853028 4.539354 3.619265 4.048955 3.703880 9 C 2.472199 1.487375 2.874814 3.473733 3.962826 10 C 3.678038 2.486882 4.215039 4.577772 5.301443 11 H 4.602347 2.772747 4.914011 5.563834 5.996752 12 H 4.046985 3.486556 4.873912 4.770380 5.932277 13 C 4.206600 1.343626 3.667768 5.289085 4.566949 14 H 4.902395 2.140040 4.590371 5.980319 5.551421 15 H 4.865654 2.136856 4.037162 5.919482 4.758854 16 C 2.436675 1.472587 1.346239 3.392335 2.134737 17 H 3.439881 2.186893 2.128796 4.304288 2.493580 18 C 1.346953 2.522210 2.435123 2.135493 3.391679 19 H 2.128558 3.496055 3.438823 2.492886 4.303077 6 7 8 9 10 6 S 0.000000 7 O 1.406766 0.000000 8 O 1.405986 2.629564 0.000000 9 C 4.153653 3.672086 4.839665 0.000000 10 C 4.972524 4.215434 5.881674 1.343275 0.000000 11 H 5.499421 4.816763 6.485676 2.140718 1.079860 12 H 5.455880 4.478753 6.400347 2.136049 1.080252 13 C 4.589761 4.654727 5.237200 2.486167 2.951624 14 H 5.062332 4.901804 5.918100 2.769742 2.717113 15 H 4.975023 5.298984 5.462535 3.485979 4.028422 16 C 3.974630 4.357173 4.003886 2.522624 3.772297 17 H 4.504199 5.114935 4.384526 3.492277 4.645191 18 C 4.011912 3.492232 4.447673 1.474115 2.445175 19 H 4.543344 3.739142 5.068605 2.189439 2.645160 11 12 13 14 15 11 H 0.000000 12 H 1.801146 0.000000 13 C 2.720369 4.028935 0.000000 14 H 2.126308 3.735089 1.079757 0.000000 15 H 3.737265 5.106816 1.079222 1.799726 0.000000 16 C 4.210074 4.654758 2.443374 3.452237 2.706168 17 H 4.907948 5.599502 2.646805 3.726047 2.454102 18 C 3.454717 2.705887 3.770002 4.205248 4.652981 19 H 3.724900 2.446417 4.649176 4.909960 5.603852 16 17 18 19 16 C 0.000000 17 H 1.089685 0.000000 18 C 2.826771 3.915711 0.000000 19 H 3.917778 5.006416 1.091200 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 -0.437729 -1.332202 -1.499499 2 6 0 -1.583955 -0.149893 0.854209 3 6 0 -0.423820 -2.040844 -0.225567 4 1 0 0.061820 -1.807126 -2.342106 5 1 0 0.053623 -3.020234 -0.203259 6 16 0 2.345065 0.593324 0.360606 7 8 0 1.804747 1.525787 -0.543584 8 8 0 2.891652 -0.701806 0.334526 9 6 0 -1.723738 0.511547 -0.470647 10 6 0 -2.407477 1.654397 -0.646102 11 1 0 -2.917181 2.176959 0.149654 12 1 0 -2.502384 2.146966 -1.602822 13 6 0 -1.937299 0.446002 2.005463 14 1 0 -2.346296 1.443693 2.062138 15 1 0 -1.844252 -0.025992 2.971529 16 6 0 -0.995672 -1.499812 0.866509 17 1 0 -1.014813 -2.027864 1.819508 18 6 0 -1.067537 -0.147135 -1.614566 19 1 0 -1.119392 0.376216 -2.570670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2766110 0.6541904 0.6168057 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 325.8924489909 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 -0.030395 0.025723 0.000384 Ang= -4.56 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) = -0.131816238753E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9996 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 -0.000795743 0.000047762 0.000039008 2 6 -0.001078671 0.000230539 -0.000137242 3 6 -0.000181627 -0.000554659 0.001004661 4 1 -0.000137447 -0.000095090 0.000028259 5 1 -0.000217874 -0.000056431 0.000061467 6 16 -0.001444212 -0.000601461 -0.000745212 7 8 0.001367683 0.000546650 0.000351656 8 8 0.000279242 -0.000129484 0.000115260 9 6 0.000534928 -0.000354088 0.000255317 10 6 0.000000797 -0.000077898 0.000501002 11 1 0.000057407 0.000047667 0.000028100 12 1 -0.000016786 0.000001584 0.000043954 13 6 -0.000245733 -0.000382864 0.000320902 14 1 -0.000055348 -0.000070441 0.000076949 15 1 0.000083942 -0.000003333 -0.000047337 16 6 0.001839024 0.001860696 -0.000958452 17 1 -0.000214358 0.000050199 0.000225101 18 6 -0.000172220 -0.000971874 -0.000510434 19 1 0.000396996 0.000512527 -0.000652960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860696 RMS 0.000588314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001452245 RMS 0.000372366 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00006 0.00117 0.00269 0.00395 0.00981 Eigenvalues --- 0.01364 0.01648 0.01828 0.01920 0.01954 Eigenvalues --- 0.02147 0.02268 0.02606 0.02798 0.04120 Eigenvalues --- 0.04421 0.04471 0.06915 0.07337 0.08540 Eigenvalues --- 0.08606 0.08858 0.10177 0.10609 0.10744 Eigenvalues --- 0.10828 0.11091 0.12641 0.14726 0.14941 Eigenvalues --- 0.15975 0.17701 0.24392 0.26123 0.26493 Eigenvalues --- 0.26886 0.26956 0.27263 0.27957 0.27970 Eigenvalues --- 0.28128 0.36898 0.37774 0.38982 0.43446 Eigenvalues --- 0.50212 0.54960 0.61405 0.69571 0.75362 Eigenvalues --- 0.76848 Eigenvectors required to have negative eigenvalues: R11 D28 D29 D30 D21 1 0.48073 0.39989 0.38671 0.38505 -0.21510 D27 D19 D12 D11 D22 1 -0.20500 -0.18469 0.16504 0.14812 -0.13901 RFO step: Lambda0=4.962891064D-04 Lambda=-9.74362967D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12196821 RMS(Int)= 0.06544288 Iteration 2 RMS(Cart)= 0.09563195 RMS(Int)= 0.02628177 Iteration 3 RMS(Cart)= 0.06918874 RMS(Int)= 0.00354656 Iteration 4 RMS(Cart)= 0.00468292 RMS(Int)= 0.00064919 Iteration 5 RMS(Cart)= 0.00001672 RMS(Int)= 0.00064917 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75490 0.00089 0.00000 0.00382 0.00410 2.75900 R2 2.05719 0.00001 0.00000 0.00022 0.00022 2.05740 R3 2.54537 -0.00003 0.00000 -0.00099 -0.00118 2.54419 R4 2.81073 0.00026 0.00000 0.00071 0.00043 2.81116 R5 2.53908 -0.00044 0.00000 -0.00179 -0.00179 2.53730 R6 2.78279 0.00043 0.00000 0.00175 0.00197 2.78475 R7 2.05942 -0.00009 0.00000 -0.00092 -0.00092 2.05849 R8 2.54402 0.00091 0.00000 0.00043 0.00092 2.54494 R9 2.65840 -0.00145 0.00000 -0.00202 -0.00202 2.65638 R10 2.65693 0.00027 0.00000 0.00120 0.00120 2.65813 R11 6.59936 0.00026 0.00000 -0.20650 -0.20650 6.39287 R12 2.53842 -0.00043 0.00000 -0.00117 -0.00117 2.53725 R13 2.78567 -0.00036 0.00000 -0.00064 -0.00111 2.78456 R14 2.04064 0.00000 0.00000 -0.00003 -0.00003 2.04061 R15 2.04138 -0.00002 0.00000 0.00005 0.00005 2.04144 R16 2.04045 -0.00004 0.00000 -0.00033 -0.00033 2.04011 R17 2.03943 -0.00001 0.00000 0.00085 0.00085 2.04028 R18 2.05921 0.00013 0.00000 -0.00021 -0.00021 2.05899 R19 2.06207 -0.00018 0.00000 -0.00138 -0.00138 2.06069 A1 2.04872 -0.00010 0.00000 -0.00058 -0.00003 2.04869 A2 2.10225 0.00040 0.00000 0.00333 0.00214 2.10439 A3 2.13208 -0.00030 0.00000 -0.00252 -0.00198 2.13010 A4 2.14274 -0.00017 0.00000 -0.00133 -0.00070 2.14204 A5 2.04052 0.00012 0.00000 -0.00296 -0.00422 2.03630 A6 2.09955 0.00006 0.00000 0.00423 0.00487 2.10442 A7 2.04757 -0.00005 0.00000 -0.00056 -0.00038 2.04719 A8 2.10536 0.00008 0.00000 0.00189 0.00145 2.10682 A9 2.13018 -0.00003 0.00000 -0.00119 -0.00100 2.12917 A10 2.41580 -0.00022 0.00000 -0.00889 -0.00889 2.40690 A11 1.76755 -0.00072 0.00000 0.06776 0.06776 1.83531 A12 2.14425 -0.00047 0.00000 -0.00428 -0.00328 2.14096 A13 2.03831 0.00075 0.00000 0.00095 -0.00118 2.03713 A14 2.10063 -0.00028 0.00000 0.00335 0.00434 2.10497 A15 2.16002 -0.00009 0.00000 -0.00074 -0.00075 2.15927 A16 2.15118 0.00004 0.00000 0.00008 0.00007 2.15125 A17 1.97199 0.00006 0.00000 0.00068 0.00067 1.97265 A18 2.15841 -0.00007 0.00000 0.00033 0.00033 2.15874 A19 2.15358 0.00002 0.00000 -0.00119 -0.00119 2.15240 A20 1.97119 0.00005 0.00000 0.00085 0.00085 1.97204 A21 2.13096 -0.00065 0.00000 -0.00620 -0.00674 2.12422 A22 2.03143 0.00030 0.00000 0.00251 0.00268 2.03411 A23 2.12018 0.00037 0.00000 0.00439 0.00456 2.12475 A24 1.58149 0.00004 0.00000 -0.07166 -0.07107 1.51043 A25 2.13528 -0.00062 0.00000 -0.00835 -0.00876 2.12652 A26 2.11652 0.00054 0.00000 0.00830 0.00720 2.12372 A27 1.48478 0.00051 0.00000 0.13407 0.13385 1.61864 A28 1.64892 -0.00046 0.00000 -0.05597 -0.05593 1.59299 A29 2.03138 0.00008 0.00000 0.00004 0.00154 2.03292 D1 -0.03890 -0.00005 0.00000 -0.04395 -0.04394 -0.08283 D2 3.11550 -0.00011 0.00000 -0.05534 -0.05517 3.06033 D3 3.08496 0.00005 0.00000 -0.02970 -0.02971 3.05525 D4 -0.04383 -0.00001 0.00000 -0.04109 -0.04094 -0.08478 D5 1.51462 0.00014 0.00000 0.07654 0.07681 1.59143 D6 0.03888 -0.00052 0.00000 -0.03719 -0.03711 0.00177 D7 -3.09981 -0.00033 0.00000 -0.03228 -0.03233 -3.13214 D8 -1.64558 0.00025 0.00000 0.09151 0.09173 -1.55385 D9 -3.12132 -0.00042 0.00000 -0.02222 -0.02219 3.13968 D10 0.02318 -0.00023 0.00000 -0.01731 -0.01740 0.00577 D11 -0.19527 0.00005 0.00000 -0.12531 -0.12534 -0.32062 D12 2.94528 0.00014 0.00000 -0.10774 -0.10783 2.83745 D13 2.97582 0.00007 0.00000 -0.12343 -0.12337 2.85245 D14 -0.16681 0.00015 0.00000 -0.10586 -0.10586 -0.27267 D15 -0.00119 0.00009 0.00000 0.00487 0.00494 0.00376 D16 3.13678 0.00009 0.00000 0.00305 0.00312 3.13990 D17 3.10994 0.00008 0.00000 0.00281 0.00274 3.11268 D18 -0.03527 0.00007 0.00000 0.00098 0.00092 -0.03436 D19 0.17074 -0.00081 0.00000 0.03481 0.03455 0.20528 D20 -3.00810 0.00002 0.00000 0.05622 0.05603 -2.95208 D21 -2.94213 -0.00079 0.00000 0.03674 0.03657 -2.90556 D22 0.16222 0.00004 0.00000 0.05814 0.05805 0.22027 D23 -0.06569 0.00068 0.00000 0.04012 0.04001 -0.02568 D24 3.11502 -0.00019 0.00000 0.01769 0.01747 3.13250 D25 3.08932 0.00062 0.00000 0.02818 0.02823 3.11755 D26 -0.01315 -0.00025 0.00000 0.00575 0.00570 -0.00745 D27 1.13727 0.00029 0.00000 0.39603 0.39603 1.53330 D28 -0.58095 0.00030 0.00000 -0.53824 -0.53474 -1.11569 D29 1.55562 -0.00034 0.00000 -0.54545 -0.54635 1.00927 D30 -2.70035 -0.00022 0.00000 -0.53616 -0.53876 3.04408 D31 -0.01280 0.00007 0.00000 -0.00066 -0.00066 -0.01346 D32 3.12735 0.00008 0.00000 0.00839 0.00839 3.13574 D33 3.12987 -0.00002 0.00000 -0.01884 -0.01883 3.11104 D34 -0.01316 -0.00001 0.00000 -0.00979 -0.00978 -0.02294 D35 0.06932 0.00042 0.00000 0.10971 0.10944 0.17876 D36 -1.45957 -0.00003 0.00000 0.10852 0.10892 -1.35065 D37 -3.07504 0.00024 0.00000 0.10504 0.10491 -2.97014 D38 -3.07329 0.00050 0.00000 0.12681 0.12657 -2.94672 D39 1.68101 0.00006 0.00000 0.12562 0.12604 1.80705 D40 0.06554 0.00032 0.00000 0.12214 0.12203 0.18757 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 1.400962 0.001800 NO RMS Displacement 0.217643 0.001200 NO Predicted change in Energy=-2.095860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041213 -1.663893 1.188887 2 6 0 -1.249200 0.841212 0.492130 3 6 0 0.197340 -0.470282 1.995105 4 1 0 0.514549 -2.563198 1.449109 5 1 0 0.856410 -0.572698 2.856340 6 16 0 2.121785 0.471268 -1.315066 7 8 0 1.695713 -0.779113 -1.795684 8 8 0 3.001917 0.968890 -0.337151 9 6 0 -1.672108 -0.418289 -0.177024 10 6 0 -2.697071 -0.470164 -1.042750 11 1 0 -3.298556 0.385432 -1.311525 12 1 0 -3.008899 -1.378210 -1.537949 13 6 0 -1.596002 2.056287 0.038137 14 1 0 -2.206143 2.216478 -0.837969 15 1 0 -1.295816 2.976267 0.516903 16 6 0 -0.382393 0.702577 1.675769 17 1 0 -0.222702 1.601537 2.270358 18 6 0 -0.920556 -1.637385 0.169746 19 1 0 -1.119079 -2.520436 -0.438480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.867098 0.000000 3 C 1.460001 2.464027 0.000000 4 H 1.088732 3.951788 2.186100 0.000000 5 H 2.185597 3.467309 1.089306 2.461556 0.000000 6 S 3.937925 3.842702 3.942999 4.408158 4.482373 7 O 3.564746 4.065963 4.087858 3.886745 4.731634 8 O 4.303602 4.333129 3.921261 4.674760 4.144645 9 C 2.465170 1.487602 2.866302 3.467912 3.952031 10 C 3.668620 2.484329 4.195972 4.572161 5.276423 11 H 4.589344 2.767808 4.887467 5.554754 5.962622 12 H 4.040347 3.484765 4.856621 4.768793 5.907558 13 C 4.193010 1.342679 3.664607 5.271139 4.568168 14 H 4.883886 2.139219 4.584944 5.956357 5.550374 15 H 4.853522 2.135708 4.036495 5.901873 4.764472 16 C 2.440008 1.473627 1.346723 3.394285 2.134177 17 H 3.444641 2.189496 2.131814 4.308482 2.497030 18 C 1.346326 2.520988 2.437982 2.133875 3.392485 19 H 2.131616 3.490508 3.443607 2.496710 4.307213 6 7 8 9 10 6 S 0.000000 7 O 1.405697 0.000000 8 O 1.406619 2.624691 0.000000 9 C 4.059566 3.753995 4.878158 0.000000 10 C 4.917501 4.467539 5.920068 1.342654 0.000000 11 H 5.421022 5.151048 6.402014 2.139718 1.079847 12 H 5.458403 4.749602 6.563589 2.135550 1.080281 13 C 4.262087 4.715695 4.739634 2.485078 2.960342 14 H 4.690879 5.011513 5.378772 2.768399 2.738793 15 H 4.616398 5.329182 4.819697 3.485131 4.034094 16 C 3.907622 4.308702 3.946686 2.520426 3.758111 17 H 4.430508 5.087289 4.194940 3.488575 4.625055 18 C 3.988349 3.382959 4.736604 1.473525 2.447153 19 H 4.496876 3.577326 5.400766 2.189344 2.656844 11 12 13 14 15 11 H 0.000000 12 H 1.801556 0.000000 13 C 2.740809 4.034364 0.000000 14 H 2.184113 3.749156 1.079581 0.000000 15 H 3.750539 5.110630 1.079672 1.800460 0.000000 16 C 4.186706 4.642864 2.446878 3.454972 2.710530 17 H 4.875416 5.580770 2.659993 3.738167 2.473066 18 C 3.455552 2.710086 3.757228 4.185748 4.641888 19 H 3.735826 2.466765 4.626123 4.876439 5.581912 16 17 18 19 16 C 0.000000 17 H 1.089572 0.000000 18 C 2.834281 3.923033 0.000000 19 H 3.924356 5.013179 1.090472 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 -0.691843 -1.818956 -0.888649 2 6 0 -1.412548 0.290659 0.914227 3 6 0 -0.584901 -2.002370 0.555832 4 1 0 -0.319564 -2.620780 -1.524120 5 1 0 -0.212563 -2.962379 0.911269 6 16 0 2.285548 0.626383 -0.074578 7 8 0 1.901268 0.567472 -1.425444 8 8 0 2.890767 -0.215346 0.876096 9 6 0 -1.740650 0.383571 -0.533763 10 6 0 -2.474893 1.383259 -1.047796 11 1 0 -2.892367 2.185267 -0.457400 12 1 0 -2.714392 1.462926 -2.098178 13 6 0 -1.500849 1.339877 1.747374 14 1 0 -1.816924 2.324846 1.438461 15 1 0 -1.266642 1.282921 2.799797 16 6 0 -0.937807 -1.016214 1.402365 17 1 0 -0.872700 -1.137948 2.483156 18 6 0 -1.236027 -0.697852 -1.398145 19 1 0 -1.332787 -0.545839 -2.473626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589858 0.6490383 0.6435574 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 326.0750676075 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974953 0.218894 -0.033151 0.021274 Ang= 25.70 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) = -0.134119952733E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9996 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 0.000219003 0.000354315 0.000731226 2 6 0.000116220 0.000088472 0.000065238 3 6 -0.000085221 -0.000419153 0.000073918 4 1 -0.000045034 -0.000005761 0.000074001 5 1 -0.000014682 -0.000038648 -0.000005120 6 16 -0.000052251 0.000297009 0.000388484 7 8 0.000348914 -0.000543401 -0.000672109 8 8 0.000027306 0.000068281 -0.000019825 9 6 -0.000230238 0.000191006 -0.000174377 10 6 -0.000081772 -0.000008955 0.000059725 11 1 0.000023194 -0.000016720 -0.000012100 12 1 0.000009285 0.000032644 0.000009310 13 6 -0.000403353 0.000046240 0.000202899 14 1 0.000013151 0.000005386 -0.000002821 15 1 0.000017940 0.000018655 -0.000021599 16 6 0.000089838 -0.000000333 -0.000235734 17 1 0.000154403 0.000052274 -0.000116016 18 6 -0.000332441 -0.000245966 -0.000168541 19 1 0.000225738 0.000124657 -0.000176559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731226 RMS 0.000221179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633538 RMS 0.000166997 Search for a saddle point. Step number 15 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00128 0.00269 0.00592 0.00979 Eigenvalues --- 0.01362 0.01656 0.01830 0.01924 0.01954 Eigenvalues --- 0.02152 0.02267 0.02612 0.02798 0.04117 Eigenvalues --- 0.04421 0.04471 0.06906 0.07324 0.08540 Eigenvalues --- 0.08605 0.08836 0.10195 0.10625 0.10752 Eigenvalues --- 0.10835 0.11112 0.12720 0.14716 0.14955 Eigenvalues --- 0.16066 0.17705 0.24421 0.26124 0.26493 Eigenvalues --- 0.26886 0.26956 0.27268 0.27959 0.27971 Eigenvalues --- 0.28128 0.36972 0.37854 0.38982 0.43440 Eigenvalues --- 0.50252 0.54970 0.61491 0.69608 0.75361 Eigenvalues --- 0.76857 Eigenvectors required to have negative eigenvalues: D29 D28 D30 D27 A27 1 -0.52239 -0.51952 -0.51886 0.25361 0.13487 D5 D8 R11 D21 D19 1 0.13011 0.12757 0.09910 0.09701 0.08498 RFO step: Lambda0=1.068701277D-04 Lambda=-1.99514390D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11308667 RMS(Int)= 0.08436747 Iteration 2 RMS(Cart)= 0.09121303 RMS(Int)= 0.04593886 Iteration 3 RMS(Cart)= 0.09936310 RMS(Int)= 0.01113384 Iteration 4 RMS(Cart)= 0.02471119 RMS(Int)= 0.00095380 Iteration 5 RMS(Cart)= 0.00065858 RMS(Int)= 0.00085969 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00085969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.00037 0.00000 -0.00283 -0.00236 2.75665 R2 2.05740 0.00000 0.00000 0.00026 0.00026 2.05767 R3 2.54419 0.00055 0.00000 0.00117 0.00126 2.54545 R4 2.81116 0.00011 0.00000 0.00019 -0.00028 2.81088 R5 2.53730 0.00010 0.00000 0.00124 0.00124 2.53853 R6 2.78475 0.00004 0.00000 -0.00029 -0.00035 2.78440 R7 2.05849 -0.00001 0.00000 0.00050 0.00050 2.05899 R8 2.54494 0.00016 0.00000 0.00189 0.00228 2.54722 R9 2.65638 0.00044 0.00000 -0.00170 -0.00170 2.65469 R10 2.65813 0.00003 0.00000 0.00117 0.00117 2.65929 R11 6.39287 0.00038 0.00000 0.12673 0.12673 6.51959 R12 2.53725 0.00000 0.00000 0.00107 0.00107 2.53832 R13 2.78456 0.00039 0.00000 0.00002 -0.00035 2.78421 R14 2.04061 -0.00002 0.00000 0.00028 0.00028 2.04090 R15 2.04144 -0.00003 0.00000 -0.00010 -0.00010 2.04134 R16 2.04011 0.00000 0.00000 0.00055 0.00055 2.04066 R17 2.04028 0.00001 0.00000 -0.00140 -0.00140 2.03888 R18 2.05899 0.00000 0.00000 0.00082 0.00082 2.05982 R19 2.06069 -0.00004 0.00000 -0.00041 -0.00041 2.06029 A1 2.04869 -0.00006 0.00000 -0.00259 -0.00199 2.04669 A2 2.10439 0.00005 0.00000 0.00456 0.00334 2.10773 A3 2.13010 0.00001 0.00000 -0.00194 -0.00134 2.12876 A4 2.14204 -0.00003 0.00000 0.00021 0.00132 2.14336 A5 2.03630 -0.00004 0.00000 0.00677 0.00434 2.04064 A6 2.10442 0.00007 0.00000 -0.00637 -0.00526 2.09915 A7 2.04719 -0.00003 0.00000 -0.00027 0.00015 2.04734 A8 2.10682 -0.00001 0.00000 0.00104 0.00010 2.10692 A9 2.12917 0.00004 0.00000 -0.00076 -0.00034 2.12884 A10 2.40690 0.00017 0.00000 -0.00068 -0.00068 2.40623 A11 1.83531 -0.00063 0.00000 -0.00443 -0.00443 1.83088 A12 2.14096 -0.00001 0.00000 -0.00146 -0.00015 2.14081 A13 2.03713 -0.00004 0.00000 0.01306 0.01041 2.04755 A14 2.10497 0.00005 0.00000 -0.01172 -0.01041 2.09456 A15 2.15927 0.00000 0.00000 0.00027 0.00025 2.15951 A16 2.15125 0.00000 0.00000 0.00040 0.00039 2.15163 A17 1.97265 -0.00001 0.00000 -0.00060 -0.00062 1.97203 A18 2.15874 0.00000 0.00000 -0.00140 -0.00140 2.15734 A19 2.15240 0.00002 0.00000 0.00243 0.00243 2.15482 A20 1.97204 -0.00001 0.00000 -0.00102 -0.00102 1.97101 A21 2.12422 0.00018 0.00000 0.00692 0.00520 2.12942 A22 2.03411 -0.00010 0.00000 -0.00130 -0.00087 2.03324 A23 2.12475 -0.00008 0.00000 -0.00501 -0.00456 2.12018 A24 1.51043 -0.00003 0.00000 0.10817 0.10788 1.61830 A25 2.12652 -0.00011 0.00000 -0.00226 -0.00167 2.12485 A26 2.12372 0.00007 0.00000 0.00277 0.00158 2.12530 A27 1.61864 0.00042 0.00000 -0.15014 -0.15007 1.46856 A28 1.59299 -0.00030 0.00000 0.03085 0.03061 1.62360 A29 2.03292 0.00004 0.00000 -0.00047 0.00012 2.03304 D1 -0.08283 0.00007 0.00000 0.04153 0.04157 -0.04126 D2 3.06033 0.00007 0.00000 0.02624 0.02619 3.08652 D3 3.05525 0.00009 0.00000 0.04796 0.04809 3.10334 D4 -0.08478 0.00010 0.00000 0.03268 0.03271 -0.05207 D5 1.59143 0.00026 0.00000 -0.13969 -0.13976 1.45167 D6 0.00177 -0.00023 0.00000 -0.02997 -0.03004 -0.02828 D7 -3.13214 -0.00012 0.00000 -0.03673 -0.03686 3.11419 D8 -1.55385 0.00028 0.00000 -0.13294 -0.13293 -1.68677 D9 3.13968 -0.00020 0.00000 -0.02323 -0.02321 3.11647 D10 0.00577 -0.00009 0.00000 -0.02999 -0.03002 -0.02425 D11 -0.32062 0.00012 0.00000 0.14234 0.14243 -0.17819 D12 2.83745 0.00019 0.00000 0.15058 0.15083 2.98828 D13 2.85245 0.00006 0.00000 0.12053 0.12051 2.97296 D14 -0.27267 0.00013 0.00000 0.12877 0.12891 -0.14376 D15 0.00376 -0.00004 0.00000 -0.00675 -0.00672 -0.00296 D16 3.13990 -0.00001 0.00000 -0.00588 -0.00584 3.13406 D17 3.11268 0.00002 0.00000 0.01612 0.01608 3.12877 D18 -0.03436 0.00005 0.00000 0.01700 0.01696 -0.01740 D19 0.20528 -0.00023 0.00000 -0.13313 -0.13300 0.07228 D20 -2.95208 -0.00012 0.00000 -0.08951 -0.08932 -3.04140 D21 -2.90556 -0.00029 0.00000 -0.15457 -0.15446 -3.06001 D22 0.22027 -0.00018 0.00000 -0.11094 -0.11078 0.10949 D23 -0.02568 0.00014 0.00000 0.05245 0.05260 0.02692 D24 3.13250 0.00003 0.00000 0.00652 0.00673 3.13922 D25 3.11755 0.00015 0.00000 0.03643 0.03649 -3.12914 D26 -0.00745 0.00003 0.00000 -0.00950 -0.00939 -0.01684 D27 1.53330 0.00006 0.00000 -0.34941 -0.34941 1.18389 D28 -1.11569 0.00007 0.00000 0.63699 0.64182 -0.47386 D29 1.00927 -0.00006 0.00000 0.64299 0.63992 1.64920 D30 3.04408 -0.00002 0.00000 0.63719 0.63542 -2.60369 D31 -0.01346 0.00006 0.00000 0.01452 0.01457 0.00111 D32 3.13574 0.00003 0.00000 0.00269 0.00275 3.13849 D33 3.11104 -0.00002 0.00000 0.00620 0.00614 3.11718 D34 -0.02294 -0.00004 0.00000 -0.00563 -0.00568 -0.02862 D35 0.17876 0.00011 0.00000 -0.05240 -0.05262 0.12614 D36 -1.35065 -0.00011 0.00000 -0.08669 -0.08666 -1.43732 D37 -2.97014 0.00001 0.00000 -0.04596 -0.04614 -3.01628 D38 -2.94672 0.00019 0.00000 -0.04444 -0.04454 -2.99127 D39 1.80705 -0.00004 0.00000 -0.07873 -0.07859 1.72846 D40 0.18757 0.00008 0.00000 -0.03800 -0.03807 0.14950 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 1.626127 0.001800 NO RMS Displacement 0.252296 0.001200 NO Predicted change in Energy= 2.324739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016223 -1.595295 1.213490 2 6 0 -1.307993 0.871133 0.499906 3 6 0 0.228872 -0.375658 1.975315 4 1 0 0.533578 -2.487334 1.509502 5 1 0 0.916687 -0.442279 2.817717 6 16 0 2.353636 0.362403 -1.230161 7 8 0 1.457999 -0.371989 -2.025121 8 8 0 3.314562 0.108381 -0.233964 9 6 0 -1.651646 -0.400677 -0.190687 10 6 0 -2.633154 -0.487540 -1.103559 11 1 0 -3.244931 0.348854 -1.407808 12 1 0 -2.889291 -1.404990 -1.613045 13 6 0 -1.808762 2.060399 0.126513 14 1 0 -2.492840 2.188228 -0.699209 15 1 0 -1.572082 2.988173 0.623815 16 6 0 -0.365890 0.783448 1.629411 17 1 0 -0.193332 1.701500 2.191123 18 6 0 -0.887133 -1.602509 0.185944 19 1 0 -1.064082 -2.497969 -0.410297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874220 0.000000 3 C 1.458754 2.468456 0.000000 4 H 1.088870 3.961057 2.183805 0.000000 5 H 2.184791 3.470807 1.089573 2.457733 0.000000 6 S 3.926862 4.081601 3.915920 4.351938 4.370086 7 O 3.762766 3.946115 4.185003 4.221705 4.873504 8 O 4.011455 4.742191 3.825793 4.184649 3.919922 9 C 2.464433 1.487453 2.868543 3.466984 3.955826 10 C 3.666629 2.484582 4.205137 4.566777 5.289597 11 H 4.590803 2.768371 4.902830 5.552638 5.983312 12 H 4.034853 3.485083 4.864031 4.757920 5.919792 13 C 4.214120 1.343333 3.674832 5.299159 4.575374 14 H 4.909898 2.139270 4.597207 5.991535 5.559965 15 H 4.876124 2.137043 4.047881 5.932910 4.772335 16 C 2.440015 1.473441 1.347931 3.394324 2.135295 17 H 3.443253 2.189108 2.130590 4.305733 2.494103 18 C 1.346992 2.528755 2.439771 2.133809 3.395016 19 H 2.132958 3.498401 3.444862 2.497650 4.309220 6 7 8 9 10 6 S 0.000000 7 O 1.404799 0.000000 8 O 1.407237 2.624086 0.000000 9 C 4.207740 3.610520 4.992418 0.000000 10 C 5.060287 4.195254 6.040418 1.343220 0.000000 11 H 5.601401 4.797732 6.668035 2.140499 1.079996 12 H 5.546041 4.487296 6.532990 2.136239 1.080230 13 C 4.695669 4.606274 5.494431 2.486402 2.946980 14 H 5.206138 4.890999 6.186124 2.769229 2.709782 15 H 5.073771 5.242989 5.736573 3.486265 4.023714 16 C 3.968659 4.244668 4.180145 2.523504 3.771607 17 H 4.470504 4.980257 4.552405 3.495547 4.647533 18 C 4.045840 3.450019 4.556064 1.473340 2.440197 19 H 4.531523 3.672647 5.098694 2.189085 2.642807 11 12 13 14 15 11 H 0.000000 12 H 1.801269 0.000000 13 C 2.710370 4.025236 0.000000 14 H 2.109751 3.728738 1.079871 0.000000 15 H 3.727186 5.102790 1.078930 1.799472 0.000000 16 C 4.207427 4.655141 2.443600 3.452505 2.706831 17 H 4.908585 5.602694 2.645947 3.725408 2.452128 18 C 3.450662 2.698891 3.777542 4.210876 4.662107 19 H 3.722302 2.443890 4.649885 4.907674 5.605818 16 17 18 19 16 C 0.000000 17 H 1.090008 0.000000 18 C 2.836914 3.926650 0.000000 19 H 3.926267 5.016087 1.090258 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 -0.473477 -1.451761 -1.399098 2 6 0 -1.601157 -0.085116 0.864033 3 6 0 -0.450786 -2.058125 -0.072534 4 1 0 0.005002 -2.002355 -2.207517 5 1 0 0.008439 -3.041895 0.019543 6 16 0 2.384770 0.612464 0.329960 7 8 0 1.729702 1.480642 -0.559204 8 8 0 3.074514 -0.612875 0.274161 9 6 0 -1.735822 0.468933 -0.509798 10 6 0 -2.458800 1.568159 -0.780435 11 1 0 -2.994079 2.133264 -0.031753 12 1 0 -2.561123 1.980668 -1.773543 13 6 0 -2.019376 0.572462 1.958212 14 1 0 -2.480424 1.548533 1.929190 15 1 0 -1.933107 0.177886 2.958690 16 6 0 -0.966208 -1.408723 0.990261 17 1 0 -0.957782 -1.851018 1.986465 18 6 0 -1.062657 -0.257353 -1.600709 19 1 0 -1.067276 0.222497 -2.579680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965666 0.6325235 0.5988638 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 324.9169891094 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982118 -0.184040 0.029620 -0.026368 Ang= -21.70 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) = -0.131483387697E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9996 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 0.000204280 -0.000419951 0.000124713 2 6 0.001122363 0.000004819 -0.000189723 3 6 -0.000047784 0.001034798 -0.001068322 4 1 0.000236636 0.000080886 -0.000110670 5 1 -0.000001222 -0.000057551 -0.000161497 6 16 0.000482455 0.000126827 0.001278490 7 8 -0.000157564 -0.000609916 -0.001286180 8 8 -0.000230765 0.000267755 -0.000295875 9 6 -0.001046444 0.000117846 -0.000263695 10 6 -0.000099010 0.000213555 -0.000457363 11 1 0.000019291 -0.000016868 -0.000021241 12 1 -0.000011288 0.000048364 0.000016850 13 6 -0.000181345 -0.000111956 -0.000064859 14 1 0.000015036 0.000012362 -0.000030508 15 1 0.000096585 0.000045115 0.000038702 16 6 -0.001400125 -0.001572378 0.001889849 17 1 0.000419534 -0.000029673 -0.000600267 18 6 0.000796993 0.000953275 0.000924912 19 1 -0.000217628 -0.000087310 0.000276685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889849 RMS 0.000600847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289418 RMS 0.000332711 Search for a saddle point. Step number 16 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00025 0.00211 0.00267 0.00711 0.00977 Eigenvalues --- 0.01362 0.01673 0.01842 0.01946 0.01960 Eigenvalues --- 0.02181 0.02336 0.02629 0.02807 0.04112 Eigenvalues --- 0.04421 0.04471 0.06916 0.07347 0.08540 Eigenvalues --- 0.08606 0.08856 0.10202 0.10642 0.10759 Eigenvalues --- 0.10844 0.11145 0.12768 0.14810 0.14963 Eigenvalues --- 0.16054 0.17709 0.24453 0.26126 0.26499 Eigenvalues --- 0.26886 0.26957 0.27273 0.27967 0.27980 Eigenvalues --- 0.28130 0.37047 0.37922 0.39001 0.43481 Eigenvalues --- 0.50289 0.54972 0.61664 0.69701 0.75369 Eigenvalues --- 0.76860 Eigenvectors required to have negative eigenvalues: D28 D29 D30 D27 A27 1 0.50796 0.50582 0.50091 -0.32155 -0.12135 R11 D11 D12 D8 D13 1 0.10320 0.09947 0.09297 -0.09239 0.09238 RFO step: Lambda0=4.617398602D-04 Lambda=-3.24275594D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.11910677 RMS(Int)= 0.06009124 Iteration 2 RMS(Cart)= 0.08612476 RMS(Int)= 0.02036686 Iteration 3 RMS(Cart)= 0.05104578 RMS(Int)= 0.00182464 Iteration 4 RMS(Cart)= 0.00250574 RMS(Int)= 0.00048976 Iteration 5 RMS(Cart)= 0.00000336 RMS(Int)= 0.00048976 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75665 -0.00052 0.00000 -0.00145 -0.00121 2.75544 R2 2.05767 0.00002 0.00000 0.00000 0.00000 2.05766 R3 2.54545 -0.00018 0.00000 -0.00046 -0.00061 2.54483 R4 2.81088 -0.00013 0.00000 -0.00051 -0.00075 2.81013 R5 2.53853 -0.00001 0.00000 0.00101 0.00101 2.53955 R6 2.78440 -0.00012 0.00000 -0.00052 -0.00034 2.78406 R7 2.05899 -0.00012 0.00000 0.00026 0.00026 2.05925 R8 2.54722 -0.00124 0.00000 -0.00116 -0.00076 2.54646 R9 2.65469 0.00092 0.00000 0.00005 0.00005 2.65473 R10 2.65929 -0.00042 0.00000 -0.00158 -0.00158 2.65771 R11 6.51959 0.00018 0.00000 0.23322 0.23322 6.75281 R12 2.53832 0.00036 0.00000 0.00092 0.00092 2.53924 R13 2.78421 0.00058 0.00000 -0.00023 -0.00062 2.78359 R14 2.04090 -0.00002 0.00000 0.00015 0.00015 2.04104 R15 2.04134 -0.00005 0.00000 -0.00018 -0.00018 2.04116 R16 2.04066 0.00002 0.00000 0.00031 0.00031 2.04097 R17 2.03888 0.00008 0.00000 -0.00047 -0.00047 2.03841 R18 2.05982 -0.00027 0.00000 -0.00050 -0.00050 2.05932 R19 2.06029 -0.00004 0.00000 0.00105 0.00105 2.06134 A1 2.04669 0.00008 0.00000 -0.00017 0.00027 2.04696 A2 2.10773 -0.00029 0.00000 -0.00193 -0.00283 2.10489 A3 2.12876 0.00021 0.00000 0.00212 0.00256 2.13132 A4 2.14336 -0.00014 0.00000 0.00052 0.00104 2.14440 A5 2.04064 0.00017 0.00000 0.00394 0.00290 2.04354 A6 2.09915 -0.00002 0.00000 -0.00443 -0.00391 2.09524 A7 2.04734 -0.00017 0.00000 -0.00112 -0.00097 2.04637 A8 2.10692 0.00016 0.00000 -0.00023 -0.00055 2.10637 A9 2.12884 0.00001 0.00000 0.00146 0.00160 2.13043 A10 2.40623 0.00053 0.00000 0.01020 0.01020 2.41642 A11 1.83088 -0.00129 0.00000 -0.07797 -0.07797 1.75291 A12 2.14081 0.00014 0.00000 0.00254 0.00332 2.14413 A13 2.04755 -0.00084 0.00000 -0.00069 -0.00237 2.04518 A14 2.09456 0.00070 0.00000 -0.00150 -0.00071 2.09385 A15 2.15951 0.00000 0.00000 0.00001 0.00000 2.15951 A16 2.15163 0.00002 0.00000 0.00019 0.00019 2.15182 A17 1.97203 -0.00002 0.00000 -0.00023 -0.00023 1.97180 A18 2.15734 0.00005 0.00000 -0.00026 -0.00026 2.15708 A19 2.15482 -0.00009 0.00000 0.00047 0.00047 2.15529 A20 1.97101 0.00004 0.00000 -0.00020 -0.00020 1.97081 A21 2.12942 0.00030 0.00000 0.00346 0.00303 2.13245 A22 2.03324 -0.00024 0.00000 -0.00183 -0.00170 2.03155 A23 2.12018 -0.00005 0.00000 -0.00117 -0.00103 2.11915 A24 1.61830 -0.00014 0.00000 0.07136 0.07129 1.68960 A25 2.12485 0.00050 0.00000 0.00835 0.00818 2.13302 A26 2.12530 -0.00037 0.00000 -0.00639 -0.00707 2.11823 A27 1.46856 0.00027 0.00000 -0.11289 -0.11273 1.35583 A28 1.62360 -0.00007 0.00000 0.03601 0.03586 1.65946 A29 2.03304 -0.00014 0.00000 -0.00196 -0.00111 2.03193 D1 -0.04126 0.00006 0.00000 0.03464 0.03465 -0.00661 D2 3.08652 0.00015 0.00000 0.04326 0.04337 3.12988 D3 3.10334 0.00008 0.00000 0.02773 0.02771 3.13105 D4 -0.05207 0.00017 0.00000 0.03636 0.03643 -0.01563 D5 1.45167 0.00035 0.00000 -0.06236 -0.06225 1.38942 D6 -0.02828 0.00012 0.00000 0.02644 0.02657 -0.00170 D7 3.11419 0.00014 0.00000 0.02419 0.02417 3.13836 D8 -1.68677 0.00037 0.00000 -0.06959 -0.06952 -1.75630 D9 3.11647 0.00014 0.00000 0.01920 0.01930 3.13577 D10 -0.02425 0.00016 0.00000 0.01696 0.01690 -0.00736 D11 -0.17819 0.00005 0.00000 0.11780 0.11777 -0.06042 D12 2.98828 -0.00004 0.00000 0.10124 0.10114 3.08942 D13 2.97296 -0.00005 0.00000 0.11333 0.11332 3.08628 D14 -0.14376 -0.00013 0.00000 0.09677 0.09669 -0.04707 D15 -0.00296 -0.00008 0.00000 -0.00143 -0.00140 -0.00436 D16 3.13406 0.00000 0.00000 0.00131 0.00133 3.13539 D17 3.12877 0.00002 0.00000 0.00324 0.00321 3.13198 D18 -0.01740 0.00010 0.00000 0.00597 0.00594 -0.01145 D19 0.07228 0.00054 0.00000 -0.03954 -0.03970 0.03258 D20 -3.04140 -0.00022 0.00000 -0.05817 -0.05827 -3.09967 D21 -3.06001 0.00045 0.00000 -0.04393 -0.04404 -3.10406 D22 0.10949 -0.00031 0.00000 -0.06255 -0.06262 0.04687 D23 0.02692 -0.00049 0.00000 -0.02779 -0.02787 -0.00095 D24 3.13922 0.00030 0.00000 -0.00825 -0.00838 3.13084 D25 -3.12914 -0.00040 0.00000 -0.01877 -0.01875 3.13530 D26 -0.01684 0.00039 0.00000 0.00077 0.00074 -0.01610 D27 1.18389 0.00004 0.00000 -0.36324 -0.36324 0.82065 D28 -0.47386 -0.00050 0.00000 0.49564 0.49845 0.02459 D29 1.64920 0.00002 0.00000 0.49836 0.49707 2.14627 D30 -2.60369 -0.00011 0.00000 0.49228 0.49076 -2.11293 D31 0.00111 -0.00001 0.00000 0.00142 0.00139 0.00250 D32 3.13849 -0.00003 0.00000 -0.00612 -0.00614 3.13235 D33 3.11718 0.00005 0.00000 0.01842 0.01845 3.13563 D34 -0.02862 0.00004 0.00000 0.01089 0.01091 -0.01771 D35 0.12614 -0.00015 0.00000 -0.09268 -0.09280 0.03335 D36 -1.43732 -0.00010 0.00000 -0.10612 -0.10595 -1.54327 D37 -3.01628 -0.00017 0.00000 -0.09055 -0.09051 -3.10679 D38 -2.99127 -0.00023 0.00000 -0.10884 -0.10899 -3.10025 D39 1.72846 -0.00018 0.00000 -0.12228 -0.12214 1.60632 D40 0.14950 -0.00024 0.00000 -0.10671 -0.10670 0.04280 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 1.340098 0.001800 NO RMS Displacement 0.221491 0.001200 NO Predicted change in Energy= 3.006668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020484 -1.520670 1.274497 2 6 0 -1.369922 0.893005 0.557526 3 6 0 0.222175 -0.289771 2.029683 4 1 0 0.584903 -2.397203 1.588754 5 1 0 0.920554 -0.325919 2.865403 6 16 0 2.493315 0.138084 -1.378162 7 8 0 1.340963 -0.044349 -2.160681 8 8 0 3.282619 -0.600768 -0.478685 9 6 0 -1.606432 -0.372797 -0.186214 10 6 0 -2.484601 -0.470164 -1.198583 11 1 0 -3.083941 0.355033 -1.554113 12 1 0 -2.655990 -1.383619 -1.748962 13 6 0 -1.965662 2.052640 0.231450 14 1 0 -2.655588 2.158957 -0.592667 15 1 0 -1.805771 2.975158 0.767123 16 6 0 -0.431115 0.839292 1.691656 17 1 0 -0.296918 1.763198 2.253731 18 6 0 -0.836446 -1.555345 0.236237 19 1 0 -0.994651 -2.468485 -0.339108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.876301 0.000000 3 C 1.458114 2.470016 0.000000 4 H 1.088869 3.963615 2.183405 0.000000 5 H 2.183698 3.472514 1.089711 2.456158 0.000000 6 S 3.987851 4.386501 4.117590 4.344227 4.549365 7 O 3.965304 3.951731 4.344084 4.490636 5.051489 8 O 3.815940 4.995121 3.969251 3.844367 4.103391 9 C 2.469442 1.487057 2.874177 3.471409 3.962351 10 C 3.673573 2.486897 4.216737 4.572153 5.303949 11 H 4.599647 2.772417 4.918309 5.559931 6.002650 12 H 4.040248 3.486671 4.874268 4.761417 5.933192 13 C 4.219155 1.343870 3.675209 5.305540 4.574439 14 H 4.918061 2.139747 4.599403 6.001498 5.560724 15 H 4.879048 2.137582 4.045539 5.937395 4.767886 16 C 2.438726 1.473260 1.347528 3.393785 2.135979 17 H 3.441428 2.187621 2.129398 4.304502 2.494151 18 C 1.346668 2.526310 2.436965 2.135008 3.392794 19 H 2.128985 3.499199 3.440731 2.493336 4.304358 6 7 8 9 10 6 S 0.000000 7 O 1.404824 0.000000 8 O 1.406401 2.628449 0.000000 9 C 4.299961 3.562799 4.903094 0.000000 10 C 5.018153 3.967605 5.813445 1.343709 0.000000 11 H 5.584246 4.484106 6.527112 2.141009 1.080074 12 H 5.382231 4.235421 6.123197 2.136707 1.080135 13 C 5.112616 4.588400 5.923624 2.487214 2.945986 14 H 5.586782 4.825521 6.549152 2.770507 2.703451 15 H 5.579729 5.252751 6.342791 3.486745 4.024308 16 C 4.297413 4.331464 4.536075 2.525257 3.779545 17 H 4.859736 5.043501 5.086012 3.497232 4.657503 18 C 4.069557 3.573435 4.288243 1.473012 2.439825 19 H 4.476577 3.827487 4.669357 2.188507 2.636652 11 12 13 14 15 11 H 0.000000 12 H 1.801116 0.000000 13 C 2.705671 4.025725 0.000000 14 H 2.088542 3.726509 1.080032 0.000000 15 H 3.726515 5.104165 1.078680 1.799278 0.000000 16 C 4.219835 4.661465 2.441158 3.450787 2.703029 17 H 4.924439 5.611527 2.637822 3.717786 2.440387 18 C 3.450527 2.698379 3.780570 4.218105 4.663357 19 H 3.716668 2.434064 4.659289 4.923030 5.613814 16 17 18 19 16 C 0.000000 17 H 1.089743 0.000000 18 C 2.831399 3.920982 0.000000 19 H 3.922112 5.011665 1.090814 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 -0.413534 -1.580957 -1.224422 2 6 0 -1.806411 0.004528 0.729865 3 6 0 -0.631641 -2.082943 0.127072 4 1 0 0.130674 -2.224305 -1.914043 5 1 0 -0.241742 -3.073403 0.360392 6 16 0 2.538732 0.526667 0.432384 7 8 0 1.735273 1.553134 -0.091399 8 8 0 3.086723 -0.698844 0.013105 9 6 0 -1.619986 0.498555 -0.660287 10 6 0 -2.103683 1.677772 -1.085773 11 1 0 -2.660487 2.358887 -0.459186 12 1 0 -1.965414 2.047239 -2.091292 13 6 0 -2.413803 0.728090 1.685646 14 1 0 -2.808851 1.720157 1.523747 15 1 0 -2.559312 0.377610 2.695369 16 6 0 -1.285052 -1.337982 1.040264 17 1 0 -1.463338 -1.705327 2.050616 18 6 0 -0.877312 -0.370459 -1.589274 19 1 0 -0.718680 0.018534 -2.595949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956268 0.6158685 0.5629268 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 323.4950561975 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998726 0.022874 0.038981 0.022441 Ang= 5.78 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) = -0.128889146801E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9996 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 -0.000062416 0.000142710 0.000475810 2 6 0.000044387 0.000441445 -0.000038626 3 6 0.000122081 0.000726049 -0.000421377 4 1 0.000190248 0.000031883 -0.000198725 5 1 -0.000387412 -0.000023612 -0.000141404 6 16 -0.000504754 -0.000200618 0.000871443 7 8 0.000459072 -0.000130252 -0.000883768 8 8 0.000039814 0.000154901 -0.000233351 9 6 -0.000581635 -0.000028832 -0.000188446 10 6 0.000085197 0.000266720 0.000009386 11 1 0.000101056 -0.000008447 0.000040068 12 1 -0.000029829 0.000086810 0.000094992 13 6 -0.000177925 -0.000496665 -0.000107628 14 1 0.000031830 -0.000050007 0.000022386 15 1 0.000147124 0.000093779 0.000038488 16 6 0.000077029 -0.000804975 0.000918954 17 1 0.000148841 0.000078706 -0.000240052 18 6 0.000422863 -0.000510171 0.000054041 19 1 -0.000125571 0.000230576 -0.000072191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918954 RMS 0.000336859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523098 RMS 0.000249852 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00018 0.00207 0.00267 0.00712 0.00978 Eigenvalues --- 0.01362 0.01673 0.01841 0.01946 0.01960 Eigenvalues --- 0.02181 0.02334 0.02624 0.02806 0.04106 Eigenvalues --- 0.04421 0.04471 0.06910 0.07334 0.08540 Eigenvalues --- 0.08605 0.08828 0.10192 0.10635 0.10755 Eigenvalues --- 0.10838 0.11132 0.12626 0.14819 0.14933 Eigenvalues --- 0.15944 0.17703 0.24425 0.26119 0.26498 Eigenvalues --- 0.26886 0.26956 0.27260 0.27967 0.27980 Eigenvalues --- 0.28130 0.36985 0.37857 0.38994 0.43465 Eigenvalues --- 0.50288 0.54970 0.61601 0.69666 0.75364 Eigenvalues --- 0.76855 Eigenvectors required to have negative eigenvalues: D28 D29 D30 D27 R11 1 0.50393 0.49160 0.48737 -0.32117 0.17408 A27 D11 D13 D12 D39 1 -0.11021 0.11000 0.10302 0.10037 -0.09936 RFO step: Lambda0=5.322830244D-04 Lambda=-1.55217813D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.12695829 RMS(Int)= 0.03951362 Iteration 2 RMS(Cart)= 0.08634320 RMS(Int)= 0.00533624 Iteration 3 RMS(Cart)= 0.00706135 RMS(Int)= 0.00032098 Iteration 4 RMS(Cart)= 0.00002621 RMS(Int)= 0.00032076 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75544 0.00000 0.00000 -0.00111 -0.00090 2.75454 R2 2.05766 0.00002 0.00000 0.00054 0.00054 2.05821 R3 2.54483 0.00025 0.00000 0.00041 0.00035 2.54518 R4 2.81013 -0.00001 0.00000 -0.00024 -0.00045 2.80968 R5 2.53955 -0.00038 0.00000 0.00010 0.00010 2.53964 R6 2.78406 0.00012 0.00000 0.00049 0.00056 2.78462 R7 2.05925 -0.00036 0.00000 -0.00139 -0.00139 2.05787 R8 2.54646 -0.00081 0.00000 -0.00027 0.00000 2.54646 R9 2.65473 -0.00003 0.00000 -0.00051 -0.00051 2.65423 R10 2.65771 -0.00021 0.00000 -0.00126 -0.00126 2.65646 R11 6.75281 0.00009 0.00000 0.25855 0.25855 7.01136 R12 2.53924 -0.00024 0.00000 0.00020 0.00020 2.53944 R13 2.78359 0.00040 0.00000 -0.00042 -0.00069 2.78290 R14 2.04104 -0.00008 0.00000 0.00003 0.00003 2.04107 R15 2.04116 -0.00012 0.00000 -0.00066 -0.00066 2.04050 R16 2.04097 -0.00004 0.00000 0.00005 0.00005 2.04101 R17 2.03841 0.00012 0.00000 0.00020 0.00020 2.03860 R18 2.05932 -0.00004 0.00000 0.00016 0.00016 2.05947 R19 2.06134 -0.00014 0.00000 -0.00036 -0.00036 2.06098 A1 2.04696 0.00000 0.00000 0.00008 0.00037 2.04733 A2 2.10489 0.00009 0.00000 0.00047 -0.00010 2.10479 A3 2.13132 -0.00009 0.00000 -0.00055 -0.00026 2.13106 A4 2.14440 -0.00037 0.00000 0.00002 0.00045 2.14484 A5 2.04354 0.00017 0.00000 0.00162 0.00075 2.04429 A6 2.09524 0.00020 0.00000 -0.00162 -0.00118 2.09406 A7 2.04637 -0.00007 0.00000 -0.00003 0.00007 2.04644 A8 2.10637 0.00018 0.00000 -0.00069 -0.00091 2.10545 A9 2.13043 -0.00011 0.00000 0.00076 0.00085 2.13129 A10 2.41642 0.00032 0.00000 0.00894 0.00894 2.42536 A11 1.75291 -0.00152 0.00000 -0.07982 -0.07982 1.67309 A12 2.14413 -0.00040 0.00000 -0.00012 0.00047 2.14460 A13 2.04518 -0.00014 0.00000 -0.00037 -0.00163 2.04354 A14 2.09385 0.00054 0.00000 0.00059 0.00118 2.09503 A15 2.15951 -0.00009 0.00000 -0.00086 -0.00086 2.15866 A16 2.15182 0.00005 0.00000 0.00069 0.00069 2.15251 A17 1.97180 0.00004 0.00000 0.00012 0.00011 1.97191 A18 2.15708 -0.00001 0.00000 -0.00020 -0.00020 2.15688 A19 2.15529 -0.00007 0.00000 -0.00017 -0.00017 2.15512 A20 1.97081 0.00008 0.00000 0.00038 0.00037 1.97118 A21 2.13245 -0.00004 0.00000 0.00087 0.00051 2.13296 A22 2.03155 -0.00007 0.00000 -0.00139 -0.00121 2.03034 A23 2.11915 0.00011 0.00000 0.00054 0.00072 2.11987 A24 1.68960 -0.00025 0.00000 0.06074 0.06022 1.74982 A25 2.13302 -0.00026 0.00000 0.00156 0.00152 2.13454 A26 2.11823 0.00022 0.00000 -0.00099 -0.00121 2.11702 A27 1.35583 0.00040 0.00000 -0.07923 -0.07889 1.27694 A28 1.65946 -0.00015 0.00000 0.01376 0.01359 1.67306 A29 2.03193 0.00004 0.00000 -0.00057 -0.00032 2.03161 D1 -0.00661 -0.00010 0.00000 0.01546 0.01542 0.00881 D2 3.12988 0.00003 0.00000 0.02478 0.02473 -3.12857 D3 3.13105 -0.00003 0.00000 0.01845 0.01844 -3.13369 D4 -0.01563 0.00011 0.00000 0.02778 0.02774 0.01211 D5 1.38942 0.00025 0.00000 -0.04191 -0.04215 1.34727 D6 -0.00170 -0.00006 0.00000 0.01414 0.01420 0.01250 D7 3.13836 -0.00004 0.00000 0.01321 0.01324 -3.13158 D8 -1.75630 0.00034 0.00000 -0.03877 -0.03898 -1.79528 D9 3.13577 0.00002 0.00000 0.01729 0.01736 -3.13005 D10 -0.00736 0.00004 0.00000 0.01635 0.01641 0.00905 D11 -0.06042 0.00003 0.00000 0.10743 0.10738 0.04697 D12 3.08942 -0.00002 0.00000 0.09308 0.09304 -3.10072 D13 3.08628 0.00003 0.00000 0.10293 0.10286 -3.09405 D14 -0.04707 -0.00002 0.00000 0.08858 0.08852 0.04144 D15 -0.00436 0.00000 0.00000 0.00219 0.00218 -0.00218 D16 3.13539 0.00009 0.00000 0.00615 0.00614 3.14153 D17 3.13198 0.00000 0.00000 0.00683 0.00684 3.13882 D18 -0.01145 0.00009 0.00000 0.01079 0.01080 -0.00065 D19 0.03258 0.00007 0.00000 -0.05232 -0.05233 -0.01975 D20 -3.09967 -0.00011 0.00000 -0.05511 -0.05512 3.12839 D21 -3.10406 0.00007 0.00000 -0.05669 -0.05673 3.12240 D22 0.04687 -0.00011 0.00000 -0.05949 -0.05951 -0.01264 D23 -0.00095 -0.00011 0.00000 -0.00670 -0.00670 -0.00766 D24 3.13084 0.00007 0.00000 -0.00378 -0.00379 3.12705 D25 3.13530 0.00003 0.00000 0.00308 0.00306 3.13836 D26 -0.01610 0.00021 0.00000 0.00600 0.00598 -0.01012 D27 0.82065 0.00026 0.00000 -0.28218 -0.28218 0.53847 D28 0.02459 -0.00012 0.00000 0.40264 0.40421 0.42880 D29 2.14627 -0.00034 0.00000 0.39265 0.39153 2.53780 D30 -2.11293 -0.00027 0.00000 0.38991 0.38947 -1.72346 D31 0.00250 0.00002 0.00000 0.00309 0.00309 0.00559 D32 3.13235 0.00003 0.00000 -0.00212 -0.00213 3.13022 D33 3.13563 0.00006 0.00000 0.01782 0.01782 -3.12973 D34 -0.01771 0.00007 0.00000 0.01260 0.01261 -0.00510 D35 0.03335 0.00001 0.00000 -0.07258 -0.07257 -0.03923 D36 -1.54327 0.00000 0.00000 -0.09539 -0.09555 -1.63882 D37 -3.10679 -0.00001 0.00000 -0.07169 -0.07166 3.10474 D38 -3.10025 -0.00003 0.00000 -0.08649 -0.08648 3.09645 D39 1.60632 -0.00004 0.00000 -0.10931 -0.10946 1.49686 D40 0.04280 -0.00005 0.00000 -0.08560 -0.08557 -0.04277 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.941559 0.001800 NO RMS Displacement 0.198531 0.001200 NO Predicted change in Energy= 3.589298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034458 -1.461951 1.359510 2 6 0 -1.414834 0.907350 0.614022 3 6 0 0.188848 -0.224574 2.114341 4 1 0 0.603644 -2.327175 1.696666 5 1 0 0.870397 -0.240222 2.963525 6 16 0 2.550259 -0.096150 -1.624212 7 8 0 1.321913 0.191245 -2.241745 8 8 0 3.126350 -1.099020 -0.825171 9 6 0 -1.544848 -0.344929 -0.176875 10 6 0 -2.308534 -0.435743 -1.278864 11 1 0 -2.881576 0.387238 -1.680008 12 1 0 -2.400267 -1.338335 -1.864403 13 6 0 -2.091393 2.030433 0.318939 14 1 0 -2.777303 2.113980 -0.511165 15 1 0 -2.004376 2.943974 0.886077 16 6 0 -0.495117 0.882688 1.765060 17 1 0 -0.400131 1.811095 2.327874 18 6 0 -0.784169 -1.515748 0.291350 19 1 0 -0.915342 -2.437878 -0.276037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875724 0.000000 3 C 1.457637 2.470629 0.000000 4 H 1.089155 3.963398 2.183446 0.000000 5 H 2.182723 3.472660 1.088975 2.455904 0.000000 6 S 4.134884 4.662475 4.423747 4.449159 4.887742 7 O 4.166489 4.019701 4.520202 4.729633 5.242601 8 O 3.803202 5.169057 4.246682 3.772542 4.492335 9 C 2.470309 1.486817 2.875736 3.472099 3.963141 10 C 3.674742 2.487090 4.218453 4.572972 5.304874 11 H 4.600155 2.772079 4.919238 5.560281 6.002783 12 H 4.041879 3.486656 4.875898 4.762614 5.933969 13 C 4.218860 1.343920 3.675327 5.305667 4.574047 14 H 4.918608 2.139701 4.600018 6.002431 5.560706 15 H 4.877823 2.137618 4.044572 5.936652 4.766468 16 C 2.437674 1.473559 1.347529 3.393402 2.135854 17 H 3.440846 2.187159 2.129892 4.304796 2.495234 18 C 1.346853 2.524532 2.436635 2.135264 3.391913 19 H 2.128279 3.497463 3.439747 2.492214 4.302711 6 7 8 9 10 6 S 0.000000 7 O 1.404556 0.000000 8 O 1.405736 2.632006 0.000000 9 C 4.350469 3.573442 4.775880 0.000000 10 C 4.882874 3.807939 5.493972 1.343816 0.000000 11 H 5.453587 4.245384 6.247790 2.140635 1.080089 12 H 5.109640 4.041859 5.628567 2.136902 1.079789 13 C 5.462886 4.646544 6.190905 2.487346 2.946549 14 H 5.874221 4.847204 6.728676 2.770727 2.703737 15 H 6.024002 5.331509 6.752667 3.486820 4.025167 16 C 4.660430 4.453558 4.873550 2.525884 3.780505 17 H 5.287851 5.144975 5.553965 3.497511 4.658201 18 C 4.099152 3.710253 4.088085 1.472645 2.440424 19 H 4.394503 3.972606 4.292944 2.187818 2.637269 11 12 13 14 15 11 H 0.000000 12 H 1.800906 0.000000 13 C 2.705599 4.026287 0.000000 14 H 2.087750 3.727182 1.080058 0.000000 15 H 3.727085 5.104904 1.078783 1.799608 0.000000 16 C 4.220089 4.662140 2.440631 3.450457 2.701735 17 H 4.924231 5.612008 2.635203 3.715215 2.436349 18 C 3.450612 2.700096 3.779550 4.218001 4.661730 19 H 3.717323 2.436576 4.658637 4.923575 5.612561 16 17 18 19 16 C 0.000000 17 H 1.089826 0.000000 18 C 2.829818 3.919540 0.000000 19 H 3.920310 5.009947 1.090623 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 -0.510637 -1.723456 -1.025756 2 6 0 -1.959030 0.160936 0.593199 3 6 0 -0.955241 -2.079502 0.315984 4 1 0 0.025626 -2.483398 -1.592473 5 1 0 -0.715978 -3.080681 0.671316 6 16 0 2.695026 0.414494 0.474296 7 8 0 1.819179 1.488386 0.245331 8 8 0 3.068310 -0.797281 -0.132625 9 6 0 -1.474452 0.535679 -0.761562 10 6 0 -1.655619 1.758441 -1.288698 11 1 0 -2.159103 2.563832 -0.774458 12 1 0 -1.297986 2.041531 -2.267423 13 6 0 -2.661365 0.998858 1.374694 14 1 0 -2.926750 2.004880 1.084841 15 1 0 -3.017547 0.736990 2.358734 16 6 0 -1.637604 -1.195674 1.070347 17 1 0 -1.988018 -1.452176 2.069915 18 6 0 -0.762304 -0.499838 -1.529179 19 1 0 -0.443066 -0.224393 -2.535000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997738 0.5935796 0.5307320 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 321.9497634912 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998305 0.033248 0.030520 0.036758 Ang= 6.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126011433453E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9996 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 0.000027357 -0.000044339 -0.000033522 2 6 -0.000097383 0.000607544 0.000107698 3 6 -0.000354781 0.000851892 -0.000141503 4 1 -0.000050821 0.000031757 -0.000160344 5 1 -0.000202419 0.000087345 -0.000056107 6 16 -0.000839061 0.000042296 0.000794413 7 8 0.000753189 -0.000168796 -0.000733749 8 8 0.000074084 0.000019254 -0.000280683 9 6 -0.000352339 0.000107298 -0.000271170 10 6 0.000089220 0.000250887 0.000259257 11 1 0.000064638 -0.000011449 0.000058858 12 1 -0.000053028 0.000042684 0.000086631 13 6 -0.000042479 -0.000466350 -0.000230278 14 1 0.000001638 -0.000059893 0.000083568 15 1 0.000051433 0.000034732 0.000055193 16 6 0.000415651 -0.000581180 0.000588319 17 1 0.000131142 0.000008288 -0.000144677 18 6 0.000283142 -0.001006557 0.000253607 19 1 0.000100818 0.000254584 -0.000235511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006557 RMS 0.000343929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486963 RMS 0.000264505 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00003 0.00203 0.00267 0.00713 0.00977 Eigenvalues --- 0.01362 0.01672 0.01840 0.01945 0.01959 Eigenvalues --- 0.02180 0.02332 0.02617 0.02804 0.04099 Eigenvalues --- 0.04420 0.04470 0.06896 0.07312 0.08540 Eigenvalues --- 0.08604 0.08782 0.10193 0.10633 0.10752 Eigenvalues --- 0.10834 0.11130 0.12468 0.14825 0.14887 Eigenvalues --- 0.15839 0.17692 0.24398 0.26109 0.26497 Eigenvalues --- 0.26886 0.26956 0.27244 0.27967 0.27981 Eigenvalues --- 0.28129 0.36931 0.37807 0.38979 0.43428 Eigenvalues --- 0.50287 0.54968 0.61555 0.69636 0.75355 Eigenvalues --- 0.76849 Eigenvectors required to have negative eigenvalues: D28 D30 D29 D27 R11 1 0.48875 0.46902 0.46778 -0.30783 0.27966 D11 D39 D12 D13 D36 1 0.11967 -0.11307 0.11122 0.11002 -0.10488 RFO step: Lambda0=3.780248337D-04 Lambda=-1.42089735D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.12260408 RMS(Int)= 0.01791904 Iteration 2 RMS(Cart)= 0.03868696 RMS(Int)= 0.00090370 Iteration 3 RMS(Cart)= 0.00124754 RMS(Int)= 0.00018419 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00018419 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75454 0.00045 0.00000 0.00023 0.00037 2.75491 R2 2.05821 -0.00010 0.00000 -0.00003 -0.00003 2.05817 R3 2.54518 -0.00001 0.00000 0.00017 0.00017 2.54535 R4 2.80968 0.00009 0.00000 -0.00002 -0.00016 2.80952 R5 2.53964 -0.00040 0.00000 -0.00026 -0.00026 2.53938 R6 2.78462 0.00005 0.00000 0.00008 0.00009 2.78471 R7 2.05787 -0.00017 0.00000 -0.00078 -0.00078 2.05709 R8 2.54646 -0.00081 0.00000 -0.00057 -0.00043 2.54603 R9 2.65423 -0.00046 0.00000 -0.00093 -0.00093 2.65330 R10 2.65646 -0.00014 0.00000 -0.00125 -0.00125 2.65521 R11 7.01136 0.00009 0.00000 0.27754 0.27754 7.28891 R12 2.53944 -0.00041 0.00000 -0.00026 -0.00026 2.53919 R13 2.78290 0.00047 0.00000 0.00011 -0.00004 2.78286 R14 2.04107 -0.00006 0.00000 0.00000 0.00000 2.04107 R15 2.04050 -0.00008 0.00000 -0.00051 -0.00051 2.04000 R16 2.04101 -0.00007 0.00000 -0.00016 -0.00016 2.04085 R17 2.03860 0.00006 0.00000 0.00023 0.00023 2.03884 R18 2.05947 -0.00006 0.00000 0.00012 0.00012 2.05959 R19 2.06098 -0.00010 0.00000 -0.00053 -0.00053 2.06045 A1 2.04733 0.00007 0.00000 0.00083 0.00098 2.04832 A2 2.10479 0.00011 0.00000 0.00044 0.00013 2.10493 A3 2.13106 -0.00018 0.00000 -0.00127 -0.00112 2.12994 A4 2.14484 -0.00040 0.00000 -0.00027 0.00001 2.14486 A5 2.04429 0.00008 0.00000 -0.00071 -0.00131 2.04298 A6 2.09406 0.00032 0.00000 0.00099 0.00128 2.09533 A7 2.04644 -0.00001 0.00000 0.00067 0.00075 2.04718 A8 2.10545 0.00025 0.00000 -0.00018 -0.00033 2.10512 A9 2.13129 -0.00024 0.00000 -0.00050 -0.00043 2.13086 A10 2.42536 0.00018 0.00000 0.00793 0.00793 2.43329 A11 1.67309 -0.00149 0.00000 -0.07434 -0.07434 1.59875 A12 2.14460 -0.00048 0.00000 -0.00068 -0.00031 2.14429 A13 2.04354 0.00012 0.00000 -0.00036 -0.00113 2.04242 A14 2.09503 0.00036 0.00000 0.00101 0.00138 2.09641 A15 2.15866 -0.00008 0.00000 -0.00063 -0.00063 2.15803 A16 2.15251 0.00004 0.00000 0.00062 0.00062 2.15312 A17 1.97191 0.00004 0.00000 -0.00002 -0.00003 1.97189 A18 2.15688 -0.00001 0.00000 0.00012 0.00012 2.15700 A19 2.15512 -0.00005 0.00000 -0.00039 -0.00039 2.15473 A20 1.97118 0.00006 0.00000 0.00027 0.00027 1.97145 A21 2.13296 -0.00010 0.00000 -0.00033 -0.00061 2.13235 A22 2.03034 0.00004 0.00000 -0.00026 -0.00012 2.03022 A23 2.11987 0.00006 0.00000 0.00059 0.00074 2.12061 A24 1.74982 -0.00031 0.00000 0.04525 0.04489 1.79471 A25 2.13454 -0.00045 0.00000 -0.00133 -0.00138 2.13316 A26 2.11702 0.00030 0.00000 0.00114 0.00123 2.11826 A27 1.27694 0.00048 0.00000 -0.04432 -0.04403 1.23291 A28 1.67306 -0.00022 0.00000 -0.00662 -0.00662 1.66644 A29 2.03161 0.00014 0.00000 0.00019 0.00014 2.03176 D1 0.00881 -0.00001 0.00000 0.01696 0.01693 0.02574 D2 -3.12857 0.00003 0.00000 0.01958 0.01951 -3.10906 D3 -3.13369 0.00001 0.00000 0.01897 0.01896 -3.11473 D4 0.01211 0.00004 0.00000 0.02158 0.02154 0.03365 D5 1.34727 0.00028 0.00000 -0.01988 -0.02010 1.32717 D6 0.01250 -0.00009 0.00000 0.00517 0.00519 0.01768 D7 -3.13158 -0.00010 0.00000 0.00267 0.00270 -3.12889 D8 -1.79528 0.00029 0.00000 -0.01778 -0.01797 -1.81325 D9 -3.13005 -0.00007 0.00000 0.00727 0.00731 -3.12274 D10 0.00905 -0.00009 0.00000 0.00477 0.00482 0.01388 D11 0.04697 0.00001 0.00000 0.08589 0.08586 0.13283 D12 -3.10072 0.00003 0.00000 0.07905 0.07904 -3.02169 D13 -3.09405 0.00000 0.00000 0.07891 0.07885 -3.01520 D14 0.04144 0.00002 0.00000 0.07207 0.07203 0.11347 D15 -0.00218 0.00005 0.00000 0.00164 0.00162 -0.00056 D16 3.14153 0.00001 0.00000 0.00245 0.00243 -3.13922 D17 3.13882 0.00006 0.00000 0.00881 0.00883 -3.13554 D18 -0.00065 0.00002 0.00000 0.00963 0.00964 0.00899 D19 -0.01975 -0.00005 0.00000 -0.04979 -0.04976 -0.06951 D20 3.12839 -0.00008 0.00000 -0.05036 -0.05033 3.07806 D21 3.12240 -0.00007 0.00000 -0.05656 -0.05656 3.06585 D22 -0.01264 -0.00010 0.00000 -0.05712 -0.05713 -0.06977 D23 -0.00766 0.00003 0.00000 0.00243 0.00245 -0.00520 D24 3.12705 0.00006 0.00000 0.00302 0.00305 3.13010 D25 3.13836 0.00006 0.00000 0.00517 0.00515 -3.13968 D26 -0.01012 0.00010 0.00000 0.00576 0.00575 -0.00437 D27 0.53847 0.00043 0.00000 -0.18899 -0.18899 0.34947 D28 0.42880 -0.00002 0.00000 0.28480 0.28538 0.71417 D29 2.53780 -0.00039 0.00000 0.27102 0.27031 2.80811 D30 -1.72346 -0.00019 0.00000 0.27455 0.27469 -1.44877 D31 0.00559 0.00002 0.00000 0.00479 0.00479 0.01038 D32 3.13022 0.00008 0.00000 0.00210 0.00210 3.13232 D33 -3.12973 0.00000 0.00000 0.01183 0.01183 -3.11791 D34 -0.00510 0.00006 0.00000 0.00913 0.00913 0.00403 D35 -0.03923 0.00006 0.00000 -0.05243 -0.05241 -0.09163 D36 -1.63882 0.00001 0.00000 -0.08023 -0.08039 -1.71921 D37 3.10474 0.00008 0.00000 -0.05005 -0.05003 3.05471 D38 3.09645 0.00008 0.00000 -0.05907 -0.05904 3.03741 D39 1.49686 0.00003 0.00000 -0.08687 -0.08703 1.40984 D40 -0.04277 0.00009 0.00000 -0.05669 -0.05667 -0.09943 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.572906 0.001800 NO RMS Displacement 0.153938 0.001200 NO Predicted change in Energy= 1.752634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034163 -1.422516 1.435941 2 6 0 -1.444273 0.916331 0.657238 3 6 0 0.152452 -0.180375 2.189847 4 1 0 0.597035 -2.282405 1.796480 5 1 0 0.815632 -0.181591 3.053074 6 16 0 2.552432 -0.283139 -1.861178 7 8 0 1.376702 0.330490 -2.322172 8 8 0 2.947855 -1.402188 -1.109109 9 6 0 -1.488192 -0.320790 -0.166160 10 6 0 -2.155331 -0.398671 -1.329920 11 1 0 -2.701519 0.426393 -1.762979 12 1 0 -2.185832 -1.289922 -1.938283 13 6 0 -2.184945 2.003126 0.381495 14 1 0 -2.866217 2.065522 -0.454159 15 1 0 -2.158698 2.906136 0.971346 16 6 0 -0.544203 0.913274 1.824020 17 1 0 -0.474830 1.846130 2.383325 18 6 0 -0.743758 -1.486990 0.338244 19 1 0 -0.850497 -2.412536 -0.228163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874432 0.000000 3 C 1.457834 2.470058 0.000000 4 H 1.089139 3.961910 2.184244 0.000000 5 H 2.183050 3.471690 1.088563 2.457689 0.000000 6 S 4.302424 4.873889 4.709699 4.604249 5.213124 7 O 4.358768 4.144634 4.702987 4.939473 5.428655 8 O 3.868759 5.271272 4.493352 3.839738 4.833219 9 C 2.469432 1.486735 2.874404 3.471033 3.961117 10 C 3.673164 2.486691 4.214531 4.571472 5.299470 11 H 4.597337 2.770948 4.913059 5.557679 5.994527 12 H 4.041206 3.486286 4.872384 4.762125 5.928813 13 C 4.215605 1.343782 3.674403 5.301639 4.573159 14 H 4.914377 2.139572 4.598607 5.996997 5.559335 15 H 4.874599 2.137379 4.043848 5.932611 4.765951 16 C 2.437423 1.473606 1.347304 3.393457 2.135054 17 H 3.441026 2.187172 2.130174 4.305588 2.495097 18 C 1.346943 2.523575 2.436979 2.134681 3.392059 19 H 2.128850 3.495405 3.440235 2.492281 4.303442 6 7 8 9 10 6 S 0.000000 7 O 1.404064 0.000000 8 O 1.405076 2.634809 0.000000 9 C 4.381911 3.644197 4.662305 0.000000 10 C 4.739052 3.740521 5.205604 1.343681 0.000000 11 H 5.302553 4.117497 5.973833 2.140157 1.080088 12 H 4.844656 3.932525 5.201430 2.136900 1.079521 13 C 5.718332 4.774186 6.337484 2.487162 2.949313 14 H 6.071052 4.949967 6.801281 2.770629 2.710086 15 H 6.355266 5.475424 6.997631 3.486624 4.027106 16 C 4.959963 4.606563 5.114595 2.524846 3.776807 17 H 5.631510 5.278924 5.870557 3.496043 4.653107 18 C 4.141447 3.857123 3.966110 1.472627 2.441260 19 H 4.333704 4.107247 4.027946 2.187670 2.640476 11 12 13 14 15 11 H 0.000000 12 H 1.800667 0.000000 13 C 2.711403 4.028094 0.000000 14 H 2.104016 3.731563 1.079973 0.000000 15 H 3.730993 5.106229 1.078906 1.799799 0.000000 16 C 4.213980 4.658749 2.441452 3.451017 2.702803 17 H 4.915855 5.607018 2.637510 3.717281 2.439817 18 C 3.450942 2.702035 3.776215 4.213441 4.658586 19 H 3.720411 2.442927 4.653010 4.916015 5.607002 16 17 18 19 16 C 0.000000 17 H 1.089887 0.000000 18 C 2.829951 3.919740 0.000000 19 H 3.919985 5.009713 1.090342 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 -0.662228 -1.819989 -0.864135 2 6 0 -2.051762 0.303904 0.485175 3 6 0 -1.257632 -2.034738 0.449127 4 1 0 -0.173638 -2.670612 -1.337362 5 1 0 -1.155906 -3.026019 0.887288 6 16 0 2.822100 0.318193 0.476944 7 8 0 1.941932 1.412082 0.466626 8 8 0 3.035515 -0.886302 -0.214349 9 6 0 -1.360752 0.547932 -0.808401 10 6 0 -1.291846 1.761781 -1.380503 11 1 0 -1.720897 2.653031 -0.946706 12 1 0 -0.785295 1.949753 -2.315081 13 6 0 -2.785810 1.241092 1.108554 14 1 0 -2.931608 2.239560 0.723654 15 1 0 -3.289232 1.074655 2.048183 16 6 0 -1.910890 -1.037996 1.077607 17 1 0 -2.370501 -1.185566 2.054763 18 6 0 -0.721619 -0.610794 -1.454537 19 1 0 -0.290865 -0.439279 -2.441390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3154444 0.5701777 0.5042122 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 320.5166874316 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998863 0.029324 0.018829 0.032538 Ang= 5.47 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) = -0.124625255339E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9996 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 0.000043796 -0.000147042 -0.000218192 2 6 -0.000224264 0.000565795 0.000169704 3 6 -0.000422616 0.000577039 -0.000045083 4 1 -0.000105997 0.000050169 -0.000084486 5 1 -0.000056473 0.000059576 -0.000016482 6 16 -0.000686448 0.000330403 0.000746204 7 8 0.000657885 -0.000242575 -0.000687484 8 8 0.000021908 -0.000132316 -0.000250259 9 6 -0.000350835 0.000120294 -0.000332843 10 6 0.000084184 0.000261639 0.000271666 11 1 0.000017743 -0.000015285 0.000062793 12 1 -0.000066580 0.000007196 0.000064512 13 6 0.000093650 -0.000399823 -0.000289676 14 1 -0.000007161 -0.000059854 0.000089718 15 1 0.000004283 -0.000001833 0.000061193 16 6 0.000512706 -0.000185583 0.000363747 17 1 0.000041588 -0.000054438 -0.000069201 18 6 0.000184360 -0.000925478 0.000398367 19 1 0.000258269 0.000192114 -0.000234196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925478 RMS 0.000311182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356955 RMS 0.000240502 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00006 0.00196 0.00267 0.00712 0.00977 Eigenvalues --- 0.01361 0.01672 0.01839 0.01945 0.01959 Eigenvalues --- 0.02178 0.02331 0.02610 0.02802 0.04094 Eigenvalues --- 0.04420 0.04470 0.06881 0.07292 0.08539 Eigenvalues --- 0.08602 0.08739 0.10192 0.10633 0.10751 Eigenvalues --- 0.10833 0.11129 0.12345 0.14797 0.14861 Eigenvalues --- 0.15755 0.17683 0.24379 0.26099 0.26496 Eigenvalues --- 0.26885 0.26955 0.27229 0.27967 0.27983 Eigenvalues --- 0.28129 0.36891 0.37772 0.38961 0.43383 Eigenvalues --- 0.50286 0.54967 0.61522 0.69612 0.75344 Eigenvalues --- 0.76845 Eigenvectors required to have negative eigenvalues: D28 D30 D29 R11 D27 1 -0.46332 -0.44702 -0.43725 -0.39467 0.28387 D39 D11 D36 D12 D13 1 0.12379 -0.12301 0.11643 -0.11545 -0.11295 RFO step: Lambda0=1.949165271D-04 Lambda=-1.33119938D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.11745229 RMS(Int)= 0.01079615 Iteration 2 RMS(Cart)= 0.01428946 RMS(Int)= 0.00011434 Iteration 3 RMS(Cart)= 0.00009801 RMS(Int)= 0.00010457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75491 0.00043 0.00000 0.00041 0.00050 2.75540 R2 2.05817 -0.00012 0.00000 -0.00024 -0.00024 2.05793 R3 2.54535 -0.00013 0.00000 0.00016 0.00018 2.54554 R4 2.80952 0.00013 0.00000 0.00030 0.00021 2.80973 R5 2.53938 -0.00039 0.00000 -0.00052 -0.00052 2.53886 R6 2.78471 0.00009 0.00000 0.00014 0.00013 2.78484 R7 2.05709 -0.00005 0.00000 -0.00028 -0.00028 2.05681 R8 2.54603 -0.00051 0.00000 -0.00028 -0.00021 2.54582 R9 2.65330 -0.00048 0.00000 -0.00054 -0.00054 2.65275 R10 2.65521 -0.00002 0.00000 -0.00077 -0.00077 2.65443 R11 7.28891 0.00011 0.00000 0.28512 0.28512 7.57403 R12 2.53919 -0.00038 0.00000 -0.00052 -0.00052 2.53867 R13 2.78286 0.00052 0.00000 0.00043 0.00037 2.78323 R14 2.04107 -0.00005 0.00000 0.00000 0.00000 2.04107 R15 2.04000 -0.00004 0.00000 -0.00032 -0.00032 2.03968 R16 2.04085 -0.00007 0.00000 -0.00023 -0.00023 2.04063 R17 2.03884 0.00003 0.00000 0.00024 0.00024 2.03908 R18 2.05959 -0.00008 0.00000 -0.00010 -0.00010 2.05948 R19 2.06045 -0.00007 0.00000 -0.00037 -0.00037 2.06008 A1 2.04832 0.00002 0.00000 0.00048 0.00056 2.04887 A2 2.10493 0.00011 0.00000 0.00056 0.00041 2.10534 A3 2.12994 -0.00013 0.00000 -0.00105 -0.00097 2.12897 A4 2.14486 -0.00039 0.00000 -0.00079 -0.00061 2.14424 A5 2.04298 0.00007 0.00000 -0.00137 -0.00174 2.04124 A6 2.09533 0.00032 0.00000 0.00213 0.00231 2.09764 A7 2.04718 -0.00005 0.00000 0.00042 0.00047 2.04765 A8 2.10512 0.00023 0.00000 -0.00007 -0.00017 2.10495 A9 2.13086 -0.00018 0.00000 -0.00034 -0.00030 2.13056 A10 2.43329 0.00004 0.00000 0.00534 0.00534 2.43863 A11 1.59875 -0.00136 0.00000 -0.07096 -0.07096 1.52780 A12 2.14429 -0.00045 0.00000 -0.00085 -0.00064 2.14365 A13 2.04242 0.00011 0.00000 -0.00106 -0.00149 2.04092 A14 2.09641 0.00034 0.00000 0.00186 0.00207 2.09848 A15 2.15803 -0.00006 0.00000 -0.00044 -0.00044 2.15759 A16 2.15312 0.00003 0.00000 0.00049 0.00049 2.15362 A17 1.97189 0.00003 0.00000 -0.00006 -0.00006 1.97183 A18 2.15700 -0.00001 0.00000 0.00026 0.00026 2.15726 A19 2.15473 -0.00003 0.00000 -0.00044 -0.00044 2.15429 A20 1.97145 0.00005 0.00000 0.00018 0.00018 1.97163 A21 2.13235 -0.00015 0.00000 -0.00123 -0.00143 2.13092 A22 2.03022 0.00008 0.00000 0.00028 0.00038 2.03060 A23 2.12061 0.00007 0.00000 0.00093 0.00103 2.12164 A24 1.79471 -0.00027 0.00000 0.03367 0.03353 1.82824 A25 2.13316 -0.00037 0.00000 -0.00210 -0.00217 2.13099 A26 2.11826 0.00019 0.00000 0.00124 0.00139 2.11964 A27 1.23291 0.00045 0.00000 -0.02157 -0.02138 1.21152 A28 1.66644 -0.00022 0.00000 -0.01732 -0.01727 1.64917 A29 2.03176 0.00018 0.00000 0.00084 0.00077 2.03252 D1 0.02574 0.00003 0.00000 0.01679 0.01678 0.04252 D2 -3.10906 0.00002 0.00000 0.01602 0.01598 -3.09308 D3 -3.11473 0.00002 0.00000 0.01753 0.01752 -3.09721 D4 0.03365 0.00002 0.00000 0.01676 0.01673 0.05037 D5 1.32717 0.00025 0.00000 -0.00462 -0.00474 1.32243 D6 0.01768 -0.00009 0.00000 0.00114 0.00115 0.01883 D7 -3.12889 -0.00014 0.00000 -0.00231 -0.00229 -3.13118 D8 -1.81325 0.00025 0.00000 -0.00385 -0.00396 -1.81722 D9 -3.12274 -0.00010 0.00000 0.00190 0.00193 -3.12081 D10 0.01388 -0.00014 0.00000 -0.00155 -0.00151 0.01236 D11 0.13283 0.00000 0.00000 0.06605 0.06604 0.19887 D12 -3.02169 0.00003 0.00000 0.06188 0.06187 -2.95982 D13 -3.01520 0.00000 0.00000 0.06076 0.06074 -2.95446 D14 0.11347 0.00003 0.00000 0.05659 0.05657 0.17004 D15 -0.00056 0.00007 0.00000 0.00210 0.00208 0.00152 D16 -3.13922 -0.00003 0.00000 0.00084 0.00083 -3.13839 D17 -3.13554 0.00007 0.00000 0.00755 0.00757 -3.12797 D18 0.00899 -0.00003 0.00000 0.00630 0.00631 0.01531 D19 -0.06951 -0.00009 0.00000 -0.04203 -0.04200 -0.11150 D20 3.07806 -0.00004 0.00000 -0.03964 -0.03962 3.03844 D21 3.06585 -0.00009 0.00000 -0.04717 -0.04716 3.01868 D22 -0.06977 -0.00004 0.00000 -0.04478 -0.04478 -0.11455 D23 -0.00520 0.00007 0.00000 0.00508 0.00510 -0.00011 D24 3.13010 0.00002 0.00000 0.00257 0.00259 3.13270 D25 -3.13968 0.00007 0.00000 0.00427 0.00426 -3.13542 D26 -0.00437 0.00001 0.00000 0.00176 0.00176 -0.00261 D27 0.34947 0.00049 0.00000 -0.12699 -0.12699 0.22248 D28 0.71417 -0.00003 0.00000 0.20207 0.20222 0.91639 D29 2.80811 -0.00032 0.00000 0.18931 0.18894 2.99705 D30 -1.44877 -0.00009 0.00000 0.19757 0.19779 -1.25099 D31 0.01038 -0.00001 0.00000 0.00341 0.00341 0.01379 D32 3.13232 0.00008 0.00000 0.00326 0.00326 3.13558 D33 -3.11791 -0.00003 0.00000 0.00773 0.00774 -3.11017 D34 0.00403 0.00006 0.00000 0.00759 0.00759 0.01162 D35 -0.09163 0.00008 0.00000 -0.03823 -0.03820 -0.12983 D36 -1.71921 0.00002 0.00000 -0.06691 -0.06700 -1.78621 D37 3.05471 0.00012 0.00000 -0.03494 -0.03492 3.01978 D38 3.03741 0.00010 0.00000 -0.04230 -0.04228 2.99514 D39 1.40984 0.00004 0.00000 -0.07099 -0.07107 1.33876 D40 -0.09943 0.00014 0.00000 -0.03902 -0.03900 -0.13843 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.390185 0.001800 NO RMS Displacement 0.118858 0.001200 NO Predicted change in Energy= 4.837600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029782 -1.394558 1.496531 2 6 0 -1.466090 0.921514 0.690709 3 6 0 0.120966 -0.149404 2.249741 4 1 0 0.583732 -2.251697 1.876527 5 1 0 0.769628 -0.140573 3.123704 6 16 0 2.535282 -0.426048 -2.057859 7 8 0 1.467889 0.413304 -2.413877 8 8 0 2.779163 -1.593370 -1.315586 9 6 0 -1.442563 -0.300988 -0.155249 10 6 0 -2.032962 -0.364082 -1.360317 11 1 0 -2.557161 0.464395 -1.813568 12 1 0 -2.017038 -1.244668 -1.984265 13 6 0 -2.256096 1.975613 0.426548 14 1 0 -2.933118 2.019364 -0.413575 15 1 0 -2.278557 2.868290 1.032306 16 6 0 -0.581807 0.935241 1.869509 17 1 0 -0.531675 1.871171 2.425616 18 6 0 -0.713054 -1.465371 0.375059 19 1 0 -0.798344 -2.391854 -0.193070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872485 0.000000 3 C 1.458097 2.469047 0.000000 4 H 1.089011 3.959444 2.184737 0.000000 5 H 2.183470 3.470724 1.088417 2.459035 0.000000 6 S 4.455248 5.038008 4.945794 4.756147 5.481571 7 O 4.541785 4.301740 4.886735 5.127527 5.608846 8 O 3.937845 5.326540 4.675747 3.929745 5.084894 9 C 2.468212 1.486845 2.872556 3.469762 3.958668 10 C 3.671291 2.486123 4.209277 4.570267 5.292533 11 H 4.593989 2.769621 4.905059 5.555103 5.984160 12 H 4.040778 3.485883 4.868005 4.762754 5.922490 13 C 4.210482 1.343509 3.672895 5.295018 4.572515 14 H 4.907356 2.139367 4.596111 5.987885 5.557697 15 H 4.869888 2.136991 4.043061 5.926186 4.766407 16 C 2.437441 1.473673 1.347191 3.393392 2.134657 17 H 3.441427 2.187437 2.130633 4.306237 2.495562 18 C 1.347040 2.522681 2.437579 2.134096 3.392415 19 H 2.129588 3.493617 3.441081 2.492591 4.304392 6 7 8 9 10 6 S 0.000000 7 O 1.403777 0.000000 8 O 1.404666 2.636745 0.000000 9 C 4.411215 3.752645 4.565041 0.000000 10 C 4.621608 3.737683 4.966860 1.343407 0.000000 11 H 5.175476 4.069891 5.740970 2.139664 1.080090 12 H 4.625925 3.883060 4.855128 2.136787 1.079351 13 C 5.907416 4.937296 6.412995 2.486611 2.952431 14 H 6.211853 5.094065 6.818770 2.769931 2.717980 15 H 6.601123 5.651459 7.141396 3.486186 4.029043 16 C 5.195534 4.777140 5.275872 2.523649 3.771719 17 H 5.897880 5.435469 6.079579 3.494117 4.645805 18 C 4.189388 4.008004 3.882041 1.472820 2.442648 19 H 4.295916 4.235176 3.833559 2.188189 2.645488 11 12 13 14 15 11 H 0.000000 12 H 1.800491 0.000000 13 C 2.718923 4.029812 0.000000 14 H 2.125854 3.736332 1.079852 0.000000 15 H 3.735684 5.107301 1.079036 1.799916 0.000000 16 C 4.205802 4.654403 2.442898 3.452022 2.704912 17 H 4.904314 5.600162 2.642122 3.721545 2.446867 18 C 3.451785 2.704718 3.771472 4.206425 4.654395 19 H 3.725266 2.451455 4.645830 4.905581 5.600151 16 17 18 19 16 C 0.000000 17 H 1.089832 0.000000 18 C 2.830820 3.920484 0.000000 19 H 3.920546 5.010191 1.090145 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 -0.806373 -1.876754 -0.739207 2 6 0 -2.111520 0.412049 0.404971 3 6 0 -1.495645 -1.975028 0.541923 4 1 0 -0.370070 -2.788462 -1.144636 5 1 0 -1.497290 -2.945252 1.035191 6 16 0 2.923399 0.244484 0.460118 7 8 0 2.080002 1.354915 0.622032 8 8 0 2.992719 -0.950439 -0.275029 9 6 0 -1.285996 0.542900 -0.824702 10 6 0 -1.034694 1.725391 -1.410624 11 1 0 -1.398316 2.669494 -1.032415 12 1 0 -0.432466 1.831604 -2.300028 13 6 0 -2.849109 1.420729 0.898472 14 1 0 -2.902707 2.399335 0.445108 15 1 0 -3.449131 1.336937 1.791373 16 6 0 -2.106955 -0.899917 1.076116 17 1 0 -2.633546 -0.957782 2.028527 18 6 0 -0.719233 -0.696641 -1.382837 19 1 0 -0.215470 -0.609801 -2.345697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3358777 0.5485745 0.4828190 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 319.2582275578 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 0.023030 0.010776 0.024571 Ang= 4.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124326233341E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9996 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 -0.000040543 -0.000269172 -0.000331904 2 6 -0.000162872 0.000437274 0.000128836 3 6 -0.000359437 0.000482336 -0.000052240 4 1 -0.000061777 0.000050175 -0.000040839 5 1 -0.000015322 0.000025153 -0.000003742 6 16 -0.000514573 0.000479857 0.000666524 7 8 0.000566216 -0.000309359 -0.000588824 8 8 -0.000066117 -0.000180260 -0.000237738 9 6 -0.000285078 0.000072149 -0.000260425 10 6 0.000038980 0.000217339 0.000198808 11 1 -0.000014078 -0.000020244 0.000053625 12 1 -0.000054874 -0.000010168 0.000048522 13 6 0.000138167 -0.000265007 -0.000238157 14 1 -0.000011548 -0.000052823 0.000061469 15 1 -0.000011006 -0.000014560 0.000051545 16 6 0.000397223 -0.000050159 0.000298637 17 1 0.000009238 -0.000073196 -0.000049535 18 6 0.000136738 -0.000675571 0.000493432 19 1 0.000310661 0.000156237 -0.000197993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675571 RMS 0.000269212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230556 RMS 0.000208586 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00007 0.00190 0.00266 0.00711 0.00977 Eigenvalues --- 0.01360 0.01672 0.01838 0.01944 0.01959 Eigenvalues --- 0.02177 0.02330 0.02605 0.02800 0.04090 Eigenvalues --- 0.04419 0.04470 0.06867 0.07278 0.08539 Eigenvalues --- 0.08599 0.08706 0.10191 0.10634 0.10751 Eigenvalues --- 0.10834 0.11130 0.12258 0.14739 0.14858 Eigenvalues --- 0.15693 0.17675 0.24369 0.26089 0.26496 Eigenvalues --- 0.26885 0.26955 0.27216 0.27967 0.27985 Eigenvalues --- 0.28129 0.36861 0.37744 0.38945 0.43338 Eigenvalues --- 0.50284 0.54966 0.61496 0.69593 0.75334 Eigenvalues --- 0.76841 Eigenvectors required to have negative eigenvalues: R11 D28 D30 D29 D27 1 -0.49356 -0.43808 -0.42821 -0.40994 0.25127 A11 D39 D36 D11 D12 1 0.13063 0.12774 0.12187 -0.11581 -0.10982 RFO step: Lambda0=5.469201090D-05 Lambda=-1.07426741D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.09409140 RMS(Int)= 0.01008141 Iteration 2 RMS(Cart)= 0.01351890 RMS(Int)= 0.00005998 Iteration 3 RMS(Cart)= 0.00007380 RMS(Int)= 0.00005369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75540 0.00039 0.00000 0.00059 0.00064 2.75605 R2 2.05793 -0.00009 0.00000 -0.00024 -0.00024 2.05769 R3 2.54554 -0.00024 0.00000 -0.00010 -0.00008 2.54546 R4 2.80973 0.00012 0.00000 0.00057 0.00052 2.81025 R5 2.53886 -0.00030 0.00000 -0.00064 -0.00064 2.53822 R6 2.78484 0.00007 0.00000 0.00022 0.00020 2.78504 R7 2.05681 -0.00001 0.00000 -0.00009 -0.00009 2.05671 R8 2.54582 -0.00036 0.00000 -0.00039 -0.00036 2.54546 R9 2.65275 -0.00051 0.00000 -0.00047 -0.00047 2.65228 R10 2.65443 0.00001 0.00000 -0.00055 -0.00055 2.65388 R11 7.57403 0.00010 0.00000 0.28735 0.28735 7.86138 R12 2.53867 -0.00027 0.00000 -0.00063 -0.00063 2.53804 R13 2.78323 0.00043 0.00000 0.00061 0.00059 2.78382 R14 2.04107 -0.00003 0.00000 -0.00003 -0.00003 2.04105 R15 2.03968 -0.00002 0.00000 -0.00019 -0.00019 2.03948 R16 2.04063 -0.00004 0.00000 -0.00017 -0.00017 2.04046 R17 2.03908 0.00002 0.00000 0.00023 0.00023 2.03931 R18 2.05948 -0.00009 0.00000 -0.00030 -0.00030 2.05918 R19 2.06008 -0.00005 0.00000 -0.00022 -0.00022 2.05986 A1 2.04887 -0.00001 0.00000 -0.00011 -0.00008 2.04880 A2 2.10534 0.00006 0.00000 0.00060 0.00054 2.10588 A3 2.12897 -0.00006 0.00000 -0.00049 -0.00046 2.12851 A4 2.14424 -0.00030 0.00000 -0.00112 -0.00103 2.14321 A5 2.04124 0.00005 0.00000 -0.00141 -0.00160 2.03964 A6 2.09764 0.00025 0.00000 0.00248 0.00258 2.10022 A7 2.04765 -0.00008 0.00000 -0.00004 -0.00001 2.04764 A8 2.10495 0.00021 0.00000 0.00017 0.00012 2.10507 A9 2.13056 -0.00013 0.00000 -0.00012 -0.00009 2.13047 A10 2.43863 -0.00005 0.00000 0.00350 0.00350 2.44213 A11 1.52780 -0.00123 0.00000 -0.07122 -0.07122 1.45658 A12 2.14365 -0.00034 0.00000 -0.00104 -0.00094 2.14271 A13 2.04092 0.00009 0.00000 -0.00115 -0.00136 2.03957 A14 2.09848 0.00025 0.00000 0.00216 0.00226 2.10074 A15 2.15759 -0.00003 0.00000 -0.00025 -0.00025 2.15734 A16 2.15362 0.00001 0.00000 0.00022 0.00022 2.15384 A17 1.97183 0.00003 0.00000 0.00005 0.00005 1.97187 A18 2.15726 -0.00002 0.00000 0.00013 0.00013 2.15739 A19 2.15429 -0.00002 0.00000 -0.00036 -0.00036 2.15392 A20 1.97163 0.00004 0.00000 0.00023 0.00023 1.97187 A21 2.13092 -0.00015 0.00000 -0.00166 -0.00177 2.12914 A22 2.03060 0.00008 0.00000 0.00042 0.00048 2.03108 A23 2.12164 0.00007 0.00000 0.00122 0.00128 2.12292 A24 1.82824 -0.00020 0.00000 0.02686 0.02684 1.85508 A25 2.13099 -0.00025 0.00000 -0.00223 -0.00230 2.12869 A26 2.11964 0.00010 0.00000 0.00122 0.00134 2.12098 A27 1.21152 0.00037 0.00000 -0.00680 -0.00669 1.20483 A28 1.64917 -0.00021 0.00000 -0.02476 -0.02471 1.62447 A29 2.03252 0.00015 0.00000 0.00099 0.00093 2.03345 D1 0.04252 0.00002 0.00000 0.01340 0.01340 0.05592 D2 -3.09308 0.00001 0.00000 0.01193 0.01191 -3.08117 D3 -3.09721 0.00002 0.00000 0.01368 0.01368 -3.08353 D4 0.05037 0.00001 0.00000 0.01221 0.01219 0.06256 D5 1.32243 0.00022 0.00000 0.00693 0.00687 1.32929 D6 0.01883 -0.00008 0.00000 -0.00032 -0.00031 0.01852 D7 -3.13118 -0.00013 0.00000 -0.00463 -0.00462 -3.13580 D8 -1.81722 0.00022 0.00000 0.00722 0.00716 -1.81006 D9 -3.12081 -0.00008 0.00000 -0.00004 -0.00002 -3.12083 D10 0.01236 -0.00013 0.00000 -0.00435 -0.00433 0.00803 D11 0.19887 -0.00001 0.00000 0.04737 0.04737 0.24623 D12 -2.95982 0.00000 0.00000 0.04507 0.04507 -2.91474 D13 -2.95446 -0.00001 0.00000 0.04301 0.04300 -2.91146 D14 0.17004 0.00000 0.00000 0.04071 0.04071 0.21075 D15 0.00152 0.00005 0.00000 0.00155 0.00154 0.00307 D16 -3.13839 -0.00004 0.00000 -0.00028 -0.00029 -3.13868 D17 -3.12797 0.00006 0.00000 0.00608 0.00609 -3.12188 D18 0.01531 -0.00004 0.00000 0.00424 0.00425 0.01956 D19 -0.11150 -0.00005 0.00000 -0.03110 -0.03108 -0.14258 D20 3.03844 -0.00001 0.00000 -0.02905 -0.02904 3.00941 D21 3.01868 -0.00006 0.00000 -0.03537 -0.03536 2.98333 D22 -0.11455 -0.00001 0.00000 -0.03332 -0.03331 -0.14787 D23 -0.00011 0.00006 0.00000 0.00455 0.00455 0.00445 D24 3.13270 0.00001 0.00000 0.00239 0.00240 3.13510 D25 -3.13542 0.00005 0.00000 0.00300 0.00300 -3.13242 D26 -0.00261 0.00000 0.00000 0.00084 0.00084 -0.00177 D27 0.22248 0.00052 0.00000 -0.08304 -0.08304 0.13945 D28 0.91639 -0.00003 0.00000 0.14986 0.14982 1.06622 D29 2.99705 -0.00021 0.00000 0.13924 0.13911 3.13616 D30 -1.25099 -0.00001 0.00000 0.15041 0.15058 -1.10040 D31 0.01379 -0.00003 0.00000 0.00202 0.00202 0.01581 D32 3.13558 0.00007 0.00000 0.00359 0.00359 3.13916 D33 -3.11017 -0.00004 0.00000 0.00442 0.00442 -3.10574 D34 0.01162 0.00005 0.00000 0.00600 0.00600 0.01761 D35 -0.12983 0.00008 0.00000 -0.02641 -0.02640 -0.15623 D36 -1.78621 0.00002 0.00000 -0.05594 -0.05597 -1.84218 D37 3.01978 0.00013 0.00000 -0.02230 -0.02230 2.99749 D38 2.99514 0.00009 0.00000 -0.02868 -0.02867 2.96647 D39 1.33876 0.00003 0.00000 -0.05821 -0.05824 1.28052 D40 -0.13843 0.00015 0.00000 -0.02457 -0.02456 -0.16300 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.303128 0.001800 NO RMS Displacement 0.095602 0.001200 NO Predicted change in Energy=-1.864451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026195 -1.372904 1.543793 2 6 0 -1.483273 0.924686 0.717899 3 6 0 0.093408 -0.126757 2.298536 4 1 0 0.573271 -2.227664 1.938458 5 1 0 0.729340 -0.111294 3.181652 6 16 0 2.514234 -0.539006 -2.218267 7 8 0 1.578253 0.463572 -2.516041 8 8 0 2.620593 -1.721114 -1.467552 9 6 0 -1.405975 -0.284493 -0.144330 10 6 0 -1.937732 -0.333764 -1.376664 11 1 0 -2.446983 0.497489 -1.841683 12 1 0 -1.885813 -1.204759 -2.011840 13 6 0 -2.310533 1.950833 0.459513 14 1 0 -2.981903 1.979098 -0.385680 15 1 0 -2.372834 2.833839 1.076764 16 6 0 -0.613823 0.950926 1.907600 17 1 0 -0.580649 1.888266 2.462291 18 6 0 -0.686772 -1.447618 0.403400 19 1 0 -0.751029 -2.373056 -0.168964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870455 0.000000 3 C 1.458436 2.467766 0.000000 4 H 1.088883 3.956822 2.184888 0.000000 5 H 2.183724 3.469724 1.088367 2.459453 0.000000 6 S 4.586810 5.171414 5.141193 4.888484 5.703324 7 O 4.718451 4.477045 5.072810 5.300500 5.789199 8 O 3.990031 5.349595 4.807500 4.006123 5.271001 9 C 2.466883 1.487121 2.870649 3.468621 3.956226 10 C 3.669590 2.485442 4.204222 4.569686 5.285926 11 H 4.590908 2.768158 4.897416 5.553185 5.974407 12 H 4.040616 3.485405 4.864026 4.764271 5.916675 13 C 4.205138 1.343168 3.671147 5.288047 4.572006 14 H 4.899738 2.139057 4.593166 5.978103 5.555980 15 H 4.865197 2.136579 4.042302 5.919532 4.767373 16 C 2.437656 1.473778 1.346999 3.393166 2.134387 17 H 3.441966 2.187720 2.131076 4.306601 2.496356 18 C 1.346997 2.522132 2.438216 2.133678 3.392612 19 H 2.130239 3.492536 3.442018 2.493218 4.305077 6 7 8 9 10 6 S 0.000000 7 O 1.403528 0.000000 8 O 1.404374 2.637926 0.000000 9 C 4.442300 3.884614 4.475270 0.000000 10 C 4.535463 3.781016 4.765640 1.343071 0.000000 11 H 5.082304 4.081475 5.544592 2.139206 1.080075 12 H 4.454914 3.877796 4.568431 2.136522 1.079248 13 C 6.053775 5.117473 6.443041 2.485867 2.954642 14 H 6.317178 5.256451 6.800733 2.768690 2.724274 15 H 6.790931 5.842731 7.221873 3.485669 4.030178 16 C 5.387710 4.960978 5.384505 2.522734 3.766903 17 H 6.113720 5.610205 6.222478 3.492352 4.638607 18 C 4.236172 4.160062 3.809714 1.473132 2.444217 19 H 4.269114 4.356695 3.671402 2.188985 2.650569 11 12 13 14 15 11 H 0.000000 12 H 1.800420 0.000000 13 C 2.725130 4.030600 0.000000 14 H 2.145052 3.739352 1.079763 0.000000 15 H 3.739167 5.107538 1.079157 1.800081 0.000000 16 C 4.198000 4.650478 2.444503 3.453125 2.707355 17 H 4.893022 5.593577 2.647175 3.726287 2.454734 18 C 3.452851 2.707409 3.766858 4.199125 4.650495 19 H 3.730185 2.459440 4.639294 4.895406 5.594091 16 17 18 19 16 C 0.000000 17 H 1.089674 0.000000 18 C 2.832129 3.921533 0.000000 19 H 3.921709 5.011127 1.090030 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 -0.929891 -1.908962 -0.640400 2 6 0 -2.154552 0.492680 0.345415 3 6 0 -1.682592 -1.915174 0.608775 4 1 0 -0.538980 -2.861615 -0.994390 5 1 0 -1.762501 -2.862211 1.139130 6 16 0 3.006917 0.184858 0.434907 7 8 0 2.228998 1.312087 0.741644 8 8 0 2.940638 -0.990531 -0.330818 9 6 0 -1.238677 0.531504 -0.825566 10 6 0 -0.856983 1.677805 -1.412202 11 1 0 -1.170153 2.654992 -1.075170 12 1 0 -0.191331 1.718092 -2.260767 13 6 0 -2.882847 1.551929 0.734875 14 1 0 -2.864336 2.507364 0.232193 15 1 0 -3.548335 1.535573 1.584251 16 6 0 -2.254246 -0.786370 1.070750 17 1 0 -2.825220 -0.773324 1.998763 18 6 0 -0.731984 -0.761371 -1.317356 19 1 0 -0.176266 -0.741295 -2.254873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566293 0.5291632 0.4652163 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 318.1538755417 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.017624 0.006007 0.018662 Ang= 3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124654646773E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9996 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 -0.000061505 -0.000339822 -0.000258956 2 6 -0.000035523 0.000192978 0.000086294 3 6 -0.000216004 0.000311227 -0.000026567 4 1 -0.000000514 0.000030341 -0.000033901 5 1 -0.000004883 0.000006070 0.000011320 6 16 -0.000321687 0.000522603 0.000587867 7 8 0.000421781 -0.000306427 -0.000501076 8 8 -0.000134229 -0.000216490 -0.000215342 9 6 -0.000202515 0.000027673 -0.000050583 10 6 -0.000024041 0.000113332 0.000050562 11 1 -0.000032620 -0.000020440 0.000031850 12 1 -0.000032879 -0.000017951 0.000029836 13 6 0.000116020 -0.000068375 -0.000146874 14 1 -0.000013786 -0.000029154 0.000026817 15 1 -0.000014870 -0.000016015 0.000032895 16 6 0.000185451 0.000072424 0.000140018 17 1 -0.000013297 -0.000059402 -0.000017118 18 6 0.000090745 -0.000331397 0.000407855 19 1 0.000294358 0.000128826 -0.000154899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587867 RMS 0.000201663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126538 RMS 0.000169156 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00005 0.00182 0.00266 0.00709 0.00977 Eigenvalues --- 0.01358 0.01671 0.01837 0.01944 0.01959 Eigenvalues --- 0.02176 0.02329 0.02599 0.02798 0.04085 Eigenvalues --- 0.04419 0.04470 0.06856 0.07267 0.08539 Eigenvalues --- 0.08595 0.08683 0.10190 0.10634 0.10751 Eigenvalues --- 0.10834 0.11131 0.12203 0.14685 0.14857 Eigenvalues --- 0.15651 0.17670 0.24365 0.26082 0.26495 Eigenvalues --- 0.26885 0.26955 0.27206 0.27967 0.27987 Eigenvalues --- 0.28129 0.36839 0.37723 0.38932 0.43300 Eigenvalues --- 0.50282 0.54966 0.61475 0.69579 0.75326 Eigenvalues --- 0.76839 Eigenvectors required to have negative eigenvalues: R11 D28 D30 D29 D27 1 -0.58592 -0.41121 -0.41052 -0.38426 0.20249 A11 D39 D36 D11 D12 1 0.15980 0.12696 0.12262 -0.09787 -0.09348 RFO step: Lambda0=2.582512109D-05 Lambda=-8.10585540D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11430013 RMS(Int)= 0.01671987 Iteration 2 RMS(Cart)= 0.04041768 RMS(Int)= 0.00110510 Iteration 3 RMS(Cart)= 0.00149641 RMS(Int)= 0.00015167 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00015166 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75605 0.00031 0.00000 -0.00090 -0.00081 2.75524 R2 2.05769 -0.00004 0.00000 0.00018 0.00018 2.05787 R3 2.54546 -0.00021 0.00000 0.00019 0.00018 2.54563 R4 2.81025 0.00008 0.00000 0.00008 0.00000 2.81025 R5 2.53822 -0.00012 0.00000 0.00044 0.00044 2.53866 R6 2.78504 0.00000 0.00000 -0.00037 -0.00036 2.78468 R7 2.05671 0.00001 0.00000 0.00026 0.00026 2.05697 R8 2.54546 -0.00014 0.00000 -0.00023 -0.00012 2.54534 R9 2.65228 -0.00044 0.00000 0.00085 0.00085 2.65313 R10 2.65388 0.00006 0.00000 0.00063 0.00063 2.65451 R11 7.86138 0.00007 0.00000 -0.24658 -0.24658 7.61480 R12 2.53804 -0.00007 0.00000 0.00044 0.00044 2.53847 R13 2.78382 0.00026 0.00000 0.00014 0.00004 2.78385 R14 2.04105 -0.00001 0.00000 -0.00002 -0.00002 2.04103 R15 2.03948 0.00000 0.00000 0.00028 0.00028 2.03976 R16 2.04046 -0.00001 0.00000 0.00007 0.00007 2.04053 R17 2.03931 0.00001 0.00000 -0.00008 -0.00008 2.03923 R18 2.05918 -0.00006 0.00000 0.00023 0.00023 2.05942 R19 2.05986 -0.00005 0.00000 0.00026 0.00026 2.06012 A1 2.04880 0.00002 0.00000 -0.00060 -0.00049 2.04831 A2 2.10588 -0.00002 0.00000 0.00075 0.00051 2.10639 A3 2.12851 0.00000 0.00000 -0.00014 -0.00002 2.12848 A4 2.14321 -0.00013 0.00000 -0.00021 -0.00002 2.14319 A5 2.03964 0.00003 0.00000 0.00274 0.00235 2.04199 A6 2.10022 0.00011 0.00000 -0.00245 -0.00226 2.09796 A7 2.04764 -0.00006 0.00000 -0.00022 -0.00017 2.04747 A8 2.10507 0.00015 0.00000 0.00037 0.00027 2.10534 A9 2.13047 -0.00008 0.00000 -0.00015 -0.00010 2.13037 A10 2.44213 -0.00010 0.00000 -0.00464 -0.00464 2.43749 A11 1.45658 -0.00113 0.00000 0.07085 0.07085 1.52744 A12 2.14271 -0.00017 0.00000 -0.00045 -0.00019 2.14252 A13 2.03957 0.00006 0.00000 0.00312 0.00260 2.04217 A14 2.10074 0.00011 0.00000 -0.00262 -0.00236 2.09838 A15 2.15734 0.00000 0.00000 0.00041 0.00041 2.15775 A16 2.15384 -0.00001 0.00000 -0.00033 -0.00033 2.15351 A17 1.97187 0.00002 0.00000 -0.00006 -0.00006 1.97181 A18 2.15739 -0.00001 0.00000 0.00012 0.00012 2.15751 A19 2.15392 -0.00001 0.00000 0.00011 0.00011 2.15403 A20 1.97187 0.00002 0.00000 -0.00023 -0.00023 1.97164 A21 2.12914 -0.00011 0.00000 0.00186 0.00167 2.13081 A22 2.03108 0.00006 0.00000 -0.00055 -0.00046 2.03062 A23 2.12292 0.00005 0.00000 -0.00127 -0.00118 2.12173 A24 1.85508 -0.00011 0.00000 -0.04469 -0.04503 1.81005 A25 2.12869 -0.00011 0.00000 0.00111 0.00118 2.12988 A26 2.12098 0.00003 0.00000 -0.00022 -0.00014 2.12084 A27 1.20483 0.00028 0.00000 0.04013 0.04046 1.24530 A28 1.62447 -0.00019 0.00000 0.01121 0.01130 1.63577 A29 2.03345 0.00008 0.00000 -0.00084 -0.00100 2.03244 D1 0.05592 0.00000 0.00000 -0.01663 -0.01666 0.03926 D2 -3.08117 -0.00001 0.00000 -0.01598 -0.01605 -3.09722 D3 -3.08353 0.00001 0.00000 -0.01728 -0.01728 -3.10082 D4 0.06256 0.00000 0.00000 -0.01663 -0.01667 0.04589 D5 1.32929 0.00019 0.00000 0.02170 0.02147 1.35077 D6 0.01852 -0.00007 0.00000 -0.00069 -0.00066 0.01787 D7 -3.13580 -0.00011 0.00000 0.00414 0.00416 -3.13164 D8 -1.81006 0.00020 0.00000 0.02102 0.02082 -1.78924 D9 -3.12083 -0.00006 0.00000 -0.00136 -0.00131 -3.12214 D10 0.00803 -0.00010 0.00000 0.00346 0.00351 0.01154 D11 0.24623 -0.00003 0.00000 -0.06662 -0.06666 0.17958 D12 -2.91474 -0.00003 0.00000 -0.06339 -0.06342 -2.97816 D13 -2.91146 -0.00003 0.00000 -0.06041 -0.06047 -2.97193 D14 0.21075 -0.00003 0.00000 -0.05718 -0.05723 0.15351 D15 0.00307 0.00003 0.00000 -0.00102 -0.00104 0.00203 D16 -3.13868 -0.00003 0.00000 -0.00014 -0.00016 -3.13884 D17 -3.12188 0.00003 0.00000 -0.00748 -0.00746 -3.12934 D18 0.01956 -0.00003 0.00000 -0.00661 -0.00658 0.01297 D19 -0.14258 -0.00002 0.00000 0.04323 0.04326 -0.09933 D20 3.00941 0.00002 0.00000 0.03941 0.03943 3.04884 D21 2.98333 -0.00002 0.00000 0.04930 0.04929 3.03262 D22 -0.14787 0.00002 0.00000 0.04548 0.04547 -0.10240 D23 0.00445 0.00004 0.00000 -0.00609 -0.00607 -0.00162 D24 3.13510 0.00000 0.00000 -0.00206 -0.00204 3.13306 D25 -3.13242 0.00003 0.00000 -0.00541 -0.00543 -3.13785 D26 -0.00177 -0.00001 0.00000 -0.00138 -0.00140 -0.00317 D27 0.13945 0.00056 0.00000 0.15734 0.15734 0.29679 D28 1.06622 -0.00003 0.00000 -0.28367 -0.28321 0.78300 D29 3.13616 -0.00008 0.00000 -0.26512 -0.26580 2.87035 D30 -1.10040 0.00004 0.00000 -0.27605 -0.27582 -1.37623 D31 0.01581 -0.00004 0.00000 -0.00382 -0.00383 0.01198 D32 3.13916 0.00004 0.00000 -0.00280 -0.00280 3.13636 D33 -3.10574 -0.00004 0.00000 -0.00722 -0.00722 -3.11296 D34 0.01761 0.00004 0.00000 -0.00620 -0.00620 0.01142 D35 -0.15623 0.00009 0.00000 0.03799 0.03802 -0.11821 D36 -1.84218 0.00002 0.00000 0.06942 0.06921 -1.77297 D37 2.99749 0.00013 0.00000 0.03340 0.03343 3.03092 D38 2.96647 0.00008 0.00000 0.04116 0.04120 3.00767 D39 1.28052 0.00002 0.00000 0.07258 0.07239 1.35290 D40 -0.16300 0.00013 0.00000 0.03656 0.03661 -0.12639 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.530869 0.001800 NO RMS Displacement 0.145033 0.001200 NO Predicted change in Energy=-2.395276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031977 -1.400855 1.462627 2 6 0 -1.469493 0.921608 0.686144 3 6 0 0.137605 -0.158109 2.217750 4 1 0 0.593244 -2.258793 1.829768 5 1 0 0.800571 -0.153082 3.081052 6 16 0 2.599776 -0.391852 -1.980162 7 8 0 1.505411 0.343092 -2.463254 8 8 0 2.865336 -1.520118 -1.186628 9 6 0 -1.473043 -0.303786 -0.156426 10 6 0 -2.098713 -0.367910 -1.343390 11 1 0 -2.635272 0.460364 -1.782261 12 1 0 -2.103912 -1.250187 -1.965203 13 6 0 -2.249586 1.984417 0.428025 14 1 0 -2.937050 2.033587 -0.403207 15 1 0 -2.253320 2.879323 1.031030 16 6 0 -0.568301 0.929165 1.852015 17 1 0 -0.507002 1.863348 2.409869 18 6 0 -0.732153 -1.469686 0.355369 19 1 0 -0.828096 -2.394248 -0.214234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872486 0.000000 3 C 1.458008 2.468678 0.000000 4 H 1.088977 3.959509 2.184265 0.000000 5 H 2.183340 3.470409 1.088503 2.458194 0.000000 6 S 4.411856 5.039178 4.872308 4.693315 5.376805 7 O 4.541465 4.370748 4.902438 5.102146 5.610911 8 O 3.880812 5.316017 4.570052 3.847946 4.934079 9 C 2.467788 1.487120 2.872650 3.469374 3.958951 10 C 3.671587 2.485514 4.210327 4.570667 5.294118 11 H 4.594307 2.768539 4.906266 5.555527 5.986080 12 H 4.041626 3.485516 4.869716 4.763794 5.924893 13 C 4.211413 1.343403 3.673175 5.296357 4.572845 14 H 4.908345 2.139370 4.596351 5.989463 5.558002 15 H 4.871220 2.136815 4.043614 5.927996 4.767003 16 C 2.437406 1.473588 1.346933 3.393046 2.134386 17 H 3.441335 2.187348 2.130426 4.305706 2.495240 18 C 1.347091 2.524158 2.438274 2.133827 3.392940 19 H 2.130357 3.495279 3.442012 2.493291 4.305148 6 7 8 9 10 6 S 0.000000 7 O 1.403978 0.000000 8 O 1.404708 2.636423 0.000000 9 C 4.463364 3.822446 4.621938 0.000000 10 C 4.741503 3.840486 5.098425 1.343302 0.000000 11 H 5.307651 4.197947 5.876544 2.139636 1.080065 12 H 4.781385 3.976658 5.037109 2.136667 1.079394 13 C 5.912895 5.015321 6.407128 2.486056 2.948579 14 H 6.247077 5.180446 6.849106 2.769030 2.711815 15 H 6.581823 5.724556 7.104486 3.485837 4.025704 16 C 5.144645 4.823412 5.198288 2.524393 3.772953 17 H 5.831840 5.487104 5.979573 3.495078 4.647473 18 C 4.209297 4.029578 3.914362 1.473152 2.442781 19 H 4.344928 4.242214 3.918047 2.188454 2.644902 11 12 13 14 15 11 H 0.000000 12 H 1.800499 0.000000 13 C 2.712353 4.026342 0.000000 14 H 2.113739 3.730566 1.079801 0.000000 15 H 3.729860 5.104173 1.079113 1.799941 0.000000 16 C 4.207149 4.656053 2.442953 3.452064 2.704888 17 H 4.906307 5.602274 2.641772 3.721223 2.446023 18 C 3.452017 2.704618 3.773422 4.208317 4.656645 19 H 3.724702 2.449994 4.648208 4.908067 5.602901 16 17 18 19 16 C 0.000000 17 H 1.089796 0.000000 18 C 2.832187 3.921833 0.000000 19 H 3.921984 5.011601 1.090169 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 -0.749366 -1.835076 -0.807043 2 6 0 -2.117126 0.357216 0.447654 3 6 0 -1.394986 -2.003111 0.489385 4 1 0 -0.282667 -2.712992 -1.251255 5 1 0 -1.338591 -2.986978 0.951624 6 16 0 2.921042 0.257554 0.463185 7 8 0 2.123728 1.409944 0.549453 8 8 0 2.988120 -0.946514 -0.257180 9 6 0 -1.346756 0.559314 -0.808217 10 6 0 -1.181592 1.766745 -1.373276 11 1 0 -1.581835 2.680608 -0.959513 12 1 0 -0.620758 1.925709 -2.281729 13 6 0 -2.870309 1.321405 1.002439 14 1 0 -2.977611 2.311138 0.584245 15 1 0 -3.431231 1.186540 1.914394 16 6 0 -2.036479 -0.973693 1.075060 17 1 0 -2.530902 -1.084292 2.039927 18 6 0 -0.736988 -0.634810 -1.418485 19 1 0 -0.266252 -0.495995 -2.391936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3262463 0.5460499 0.4817446 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 318.9136850187 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998993 -0.032490 -0.012621 -0.028254 Ang= -5.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125460046819E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9996 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 -0.000096311 -0.000485347 -0.000399351 2 6 -0.000089143 0.000127556 0.000039020 3 6 -0.000190036 0.000298381 0.000006738 4 1 0.000028424 -0.000009845 -0.000028130 5 1 -0.000035292 -0.000013974 0.000024783 6 16 -0.000641520 0.000534878 0.000604939 7 8 0.000620368 -0.000398058 -0.000493720 8 8 -0.000030554 -0.000198189 -0.000240290 9 6 -0.000095841 0.000021727 -0.000080711 10 6 -0.000091443 0.000085831 0.000107644 11 1 -0.000009378 -0.000008832 -0.000000325 12 1 0.000003928 -0.000021439 -0.000017582 13 6 0.000054630 -0.000033850 -0.000058399 14 1 -0.000029980 -0.000031362 0.000023982 15 1 -0.000018666 -0.000015871 0.000018149 16 6 0.000279798 0.000173947 0.000081960 17 1 -0.000019320 -0.000061208 -0.000017036 18 6 0.000052151 -0.000167501 0.000544856 19 1 0.000308184 0.000203157 -0.000116526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641520 RMS 0.000235459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211628 RMS 0.000182939 Search for a saddle point. Step number 22 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 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00018 0.00043 0.00270 0.00695 0.00977 Eigenvalues --- 0.01339 0.01672 0.01837 0.01944 0.01959 Eigenvalues --- 0.02172 0.02322 0.02569 0.02800 0.04018 Eigenvalues --- 0.04415 0.04470 0.06871 0.07287 0.08539 Eigenvalues --- 0.08600 0.08729 0.10192 0.10633 0.10751 Eigenvalues --- 0.10834 0.11129 0.12319 0.14759 0.14856 Eigenvalues --- 0.15711 0.17673 0.24356 0.26092 0.26491 Eigenvalues --- 0.26885 0.26955 0.27221 0.27967 0.27984 Eigenvalues --- 0.28129 0.36867 0.37754 0.38935 0.43335 Eigenvalues --- 0.50251 0.54951 0.61501 0.69595 0.75337 Eigenvalues --- 0.76842 Eigenvectors required to have negative eigenvalues: D28 D30 D29 D27 R11 1 -0.52853 -0.50791 -0.49712 0.29200 -0.23930 A27 A11 D39 D36 A24 1 0.09020 0.08534 0.08026 0.07893 -0.07768 RFO step: Lambda0=1.948257810D-04 Lambda=-2.75204327D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.08828805 RMS(Int)= 0.00987993 Iteration 2 RMS(Cart)= 0.01335591 RMS(Int)= 0.00004882 Iteration 3 RMS(Cart)= 0.00006515 RMS(Int)= 0.00004323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75524 0.00034 0.00000 0.00049 0.00053 2.75576 R2 2.05787 0.00001 0.00000 -0.00009 -0.00009 2.05778 R3 2.54563 -0.00034 0.00000 -0.00021 -0.00018 2.54545 R4 2.81025 0.00009 0.00000 0.00031 0.00027 2.81052 R5 2.53866 -0.00006 0.00000 -0.00040 -0.00040 2.53827 R6 2.78468 0.00005 0.00000 0.00026 0.00024 2.78492 R7 2.05697 0.00000 0.00000 -0.00008 -0.00008 2.05690 R8 2.54534 -0.00006 0.00000 -0.00004 -0.00002 2.54531 R9 2.65313 -0.00057 0.00000 -0.00032 -0.00032 2.65281 R10 2.65451 0.00002 0.00000 -0.00042 -0.00042 2.65409 R11 7.61480 0.00003 0.00000 0.28743 0.28743 7.90223 R12 2.53847 -0.00004 0.00000 -0.00039 -0.00039 2.53809 R13 2.78385 0.00023 0.00000 0.00023 0.00022 2.78407 R14 2.04103 0.00000 0.00000 -0.00002 -0.00002 2.04101 R15 2.03976 0.00003 0.00000 -0.00004 -0.00004 2.03972 R16 2.04053 0.00000 0.00000 -0.00005 -0.00005 2.04047 R17 2.03923 0.00000 0.00000 0.00013 0.00013 2.03936 R18 2.05942 -0.00006 0.00000 -0.00023 -0.00023 2.05919 R19 2.06012 -0.00014 0.00000 -0.00010 -0.00010 2.06002 A1 2.04831 0.00005 0.00000 0.00018 0.00020 2.04851 A2 2.10639 -0.00006 0.00000 -0.00006 -0.00009 2.10630 A3 2.12848 0.00001 0.00000 -0.00012 -0.00011 2.12837 A4 2.14319 -0.00007 0.00000 -0.00050 -0.00042 2.14277 A5 2.04199 -0.00001 0.00000 -0.00119 -0.00136 2.04063 A6 2.09796 0.00008 0.00000 0.00166 0.00174 2.09970 A7 2.04747 -0.00007 0.00000 -0.00007 -0.00005 2.04741 A8 2.10534 0.00014 0.00000 0.00009 0.00005 2.10538 A9 2.13037 -0.00007 0.00000 -0.00001 0.00001 2.13038 A10 2.43749 -0.00007 0.00000 0.00274 0.00274 2.44023 A11 1.52744 -0.00121 0.00000 -0.07278 -0.07278 1.45465 A12 2.14252 -0.00013 0.00000 -0.00033 -0.00025 2.14227 A13 2.04217 0.00004 0.00000 -0.00135 -0.00151 2.04065 A14 2.09838 0.00009 0.00000 0.00165 0.00173 2.10011 A15 2.15775 0.00001 0.00000 0.00000 0.00000 2.15775 A16 2.15351 -0.00001 0.00000 0.00003 0.00003 2.15354 A17 1.97181 0.00000 0.00000 -0.00002 -0.00002 1.97180 A18 2.15751 -0.00002 0.00000 0.00005 0.00004 2.15756 A19 2.15403 0.00000 0.00000 -0.00017 -0.00017 2.15386 A20 1.97164 0.00001 0.00000 0.00013 0.00013 1.97177 A21 2.13081 -0.00011 0.00000 -0.00121 -0.00131 2.12950 A22 2.03062 0.00006 0.00000 0.00032 0.00037 2.03099 A23 2.12173 0.00005 0.00000 0.00087 0.00092 2.12266 A24 1.81005 -0.00013 0.00000 0.02457 0.02459 1.83464 A25 2.12988 0.00000 0.00000 -0.00099 -0.00109 2.12879 A26 2.12084 -0.00006 0.00000 0.00008 0.00020 2.12104 A27 1.24530 0.00032 0.00000 -0.00117 -0.00112 1.24418 A28 1.63577 -0.00020 0.00000 -0.02769 -0.02765 1.60812 A29 2.03244 0.00006 0.00000 0.00088 0.00085 2.03329 D1 0.03926 -0.00001 0.00000 0.01081 0.01080 0.05006 D2 -3.09722 0.00001 0.00000 0.00998 0.00997 -3.08725 D3 -3.10082 0.00000 0.00000 0.01154 0.01154 -3.08928 D4 0.04589 0.00002 0.00000 0.01072 0.01071 0.05660 D5 1.35077 0.00023 0.00000 0.01301 0.01298 1.36374 D6 0.01787 -0.00007 0.00000 0.00012 0.00013 0.01800 D7 -3.13164 -0.00013 0.00000 -0.00435 -0.00434 -3.13598 D8 -1.78924 0.00024 0.00000 0.01378 0.01375 -1.77549 D9 -3.12214 -0.00006 0.00000 0.00089 0.00090 -3.12124 D10 0.01154 -0.00012 0.00000 -0.00358 -0.00357 0.00797 D11 0.17958 0.00001 0.00000 0.04404 0.04404 0.22362 D12 -2.97816 0.00003 0.00000 0.04167 0.04167 -2.93649 D13 -2.97193 0.00001 0.00000 0.03995 0.03995 -2.93198 D14 0.15351 0.00002 0.00000 0.03758 0.03758 0.19110 D15 0.00203 0.00004 0.00000 0.00133 0.00133 0.00335 D16 -3.13884 -0.00003 0.00000 -0.00026 -0.00027 -3.13911 D17 -3.12934 0.00004 0.00000 0.00556 0.00556 -3.12378 D18 0.01297 -0.00002 0.00000 0.00397 0.00397 0.01695 D19 -0.09933 -0.00007 0.00000 -0.02892 -0.02890 -0.12823 D20 3.04884 0.00001 0.00000 -0.02592 -0.02591 3.02293 D21 3.03262 -0.00008 0.00000 -0.03290 -0.03290 2.99972 D22 -0.10240 0.00000 0.00000 -0.02990 -0.02990 -0.13230 D23 -0.00162 0.00006 0.00000 0.00463 0.00463 0.00301 D24 3.13306 -0.00002 0.00000 0.00147 0.00148 3.13454 D25 -3.13785 0.00008 0.00000 0.00376 0.00376 -3.13409 D26 -0.00317 -0.00001 0.00000 0.00061 0.00061 -0.00256 D27 0.29679 0.00054 0.00000 -0.06021 -0.06021 0.23657 D28 0.78300 -0.00018 0.00000 0.12540 0.12531 0.90832 D29 2.87035 -0.00011 0.00000 0.11811 0.11806 2.98841 D30 -1.37623 -0.00001 0.00000 0.12871 0.12886 -1.24737 D31 0.01198 0.00000 0.00000 0.00139 0.00138 0.01336 D32 3.13636 0.00001 0.00000 0.00225 0.00225 3.13861 D33 -3.11296 -0.00002 0.00000 0.00386 0.00386 -3.10910 D34 0.01142 -0.00001 0.00000 0.00472 0.00472 0.01614 D35 -0.11821 0.00005 0.00000 -0.02456 -0.02455 -0.14276 D36 -1.77297 0.00002 0.00000 -0.05397 -0.05398 -1.82695 D37 3.03092 0.00011 0.00000 -0.02030 -0.02029 3.01063 D38 3.00767 0.00007 0.00000 -0.02688 -0.02688 2.98079 D39 1.35290 0.00004 0.00000 -0.05629 -0.05631 1.29660 D40 -0.12639 0.00012 0.00000 -0.02262 -0.02262 -0.14901 Item Value Threshold Converged? Maximum Force 0.001212 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.266662 0.001800 NO RMS Displacement 0.090357 0.001200 NO Predicted change in Energy=-2.630600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031870 -1.376967 1.503348 2 6 0 -1.489744 0.926058 0.713420 3 6 0 0.113425 -0.133950 2.261543 4 1 0 0.590350 -2.231759 1.881761 5 1 0 0.765560 -0.122417 3.132944 6 16 0 2.602878 -0.507361 -2.121274 7 8 0 1.617378 0.384053 -2.573878 8 8 0 2.725248 -1.656659 -1.323330 9 6 0 -1.442590 -0.286307 -0.146755 10 6 0 -2.016273 -0.338963 -1.360025 11 1 0 -2.542452 0.490329 -1.809388 12 1 0 -1.986197 -1.212081 -1.993910 13 6 0 -2.307019 1.962596 0.464791 14 1 0 -2.991215 1.997641 -0.369808 15 1 0 -2.348057 2.847908 1.080565 16 6 0 -0.599999 0.945743 1.888069 17 1 0 -0.556255 1.880468 2.446430 18 6 0 -0.707057 -1.449326 0.379452 19 1 0 -0.781877 -2.372729 -0.195072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871101 0.000000 3 C 1.458287 2.467884 0.000000 4 H 1.088928 3.957729 2.184604 0.000000 5 H 2.183525 3.469840 1.088463 2.458756 0.000000 6 S 4.528155 5.180708 5.054295 4.800844 5.579491 7 O 4.715804 4.555689 5.090334 5.267824 5.792229 8 O 3.914413 5.346488 4.689518 3.893731 5.104180 9 C 2.467066 1.487263 2.871288 3.468790 3.957172 10 C 3.670320 2.485294 4.206353 4.570157 5.288880 11 H 4.592184 2.768143 4.900601 5.554169 5.978716 12 H 4.041113 3.485361 4.866175 4.764364 5.919811 13 C 4.207337 1.343193 3.671835 5.291046 4.572424 14 H 4.902626 2.139180 4.594179 5.982056 5.556733 15 H 4.867481 2.136587 4.042905 5.922767 4.767568 16 C 2.437674 1.473714 1.346921 3.393153 2.134345 17 H 3.441828 2.187607 2.130854 4.306271 2.496006 18 C 1.346994 2.523208 2.438375 2.133635 3.392787 19 H 2.130342 3.494056 3.442188 2.493214 4.305132 6 7 8 9 10 6 S 0.000000 7 O 1.403809 0.000000 8 O 1.404484 2.637376 0.000000 9 C 4.507040 3.962791 4.542364 0.000000 10 C 4.684487 3.898668 4.921351 1.343097 0.000000 11 H 5.250436 4.230830 5.709157 2.139441 1.080054 12 H 4.644617 3.983687 4.779649 2.136481 1.079375 13 C 6.074167 5.208282 6.451364 2.485717 2.951552 14 H 6.374680 5.357305 6.851355 2.768467 2.718595 15 H 6.783904 5.928761 7.197796 3.485611 4.027742 16 C 5.333363 5.014103 5.304984 2.523572 3.769140 17 H 6.045310 5.671634 6.122959 3.493581 4.641834 18 C 4.254010 4.181679 3.837079 1.473267 2.443917 19 H 4.318150 4.360618 3.753085 2.189072 2.648972 11 12 13 14 15 11 H 0.000000 12 H 1.800463 0.000000 13 C 2.719355 4.028240 0.000000 14 H 2.132080 3.734981 1.079773 0.000000 15 H 3.734675 5.105570 1.079184 1.800052 0.000000 16 C 4.201394 4.652689 2.444100 3.452885 2.706659 17 H 4.897903 5.596893 2.645526 3.724776 2.451954 18 C 3.452818 2.706535 3.769399 4.202421 4.653026 19 H 3.728638 2.456279 4.642900 4.900188 5.597787 16 17 18 19 16 C 0.000000 17 H 1.089675 0.000000 18 C 2.832621 3.922074 0.000000 19 H 3.922348 5.011799 1.090115 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 -0.854011 -1.866889 -0.717268 2 6 0 -2.168993 0.430719 0.394055 3 6 0 -1.565757 -1.957064 0.552334 4 1 0 -0.420647 -2.783513 -1.114459 5 1 0 -1.579503 -2.925286 1.049435 6 16 0 3.006109 0.195249 0.445163 7 8 0 2.279387 1.376792 0.660830 8 8 0 2.938098 -0.982198 -0.317441 9 6 0 -1.307108 0.556382 -0.811480 10 6 0 -1.022198 1.739051 -1.380717 11 1 0 -1.382507 2.685654 -1.005703 12 1 0 -0.396028 1.842554 -2.253785 13 6 0 -2.924852 1.440449 0.855890 14 1 0 -2.969584 2.414438 0.391935 15 1 0 -3.552055 1.361304 1.730526 16 6 0 -2.180452 -0.877420 1.072637 17 1 0 -2.722239 -0.928146 2.016716 18 6 0 -0.742753 -0.688755 -1.360708 19 1 0 -0.218313 -0.606576 -2.312842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3440588 0.5262414 0.4635745 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 317.7308788538 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.014677 0.005810 0.017154 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125785912576E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9996 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 -0.000072766 -0.000418612 -0.000276381 2 6 -0.000012562 0.000055955 0.000031259 3 6 -0.000150480 0.000276189 0.000018018 4 1 0.000034806 -0.000002357 -0.000039433 5 1 -0.000027113 -0.000002851 0.000014725 6 16 -0.000470659 0.000591964 0.000564240 7 8 0.000492956 -0.000431883 -0.000417560 8 8 -0.000086525 -0.000216384 -0.000251024 9 6 -0.000079439 0.000020497 0.000038282 10 6 -0.000101623 0.000040355 0.000058168 11 1 -0.000009429 -0.000012772 0.000000618 12 1 0.000006948 -0.000008120 -0.000017519 13 6 0.000047212 0.000016894 -0.000055319 14 1 -0.000016345 -0.000019444 0.000017240 15 1 -0.000012837 -0.000014485 0.000011107 16 6 0.000143067 0.000115288 0.000058270 17 1 -0.000013405 -0.000048649 -0.000012206 18 6 0.000079122 -0.000118476 0.000359592 19 1 0.000249073 0.000176893 -0.000102077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591964 RMS 0.000200880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079897 RMS 0.000162654 Search for a saddle point. Step number 23 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 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00017 0.00030 0.00265 0.00691 0.00977 Eigenvalues --- 0.01330 0.01672 0.01837 0.01944 0.01959 Eigenvalues --- 0.02170 0.02318 0.02562 0.02799 0.04007 Eigenvalues --- 0.04415 0.04470 0.06863 0.07279 0.08539 Eigenvalues --- 0.08598 0.08710 0.10191 0.10634 0.10751 Eigenvalues --- 0.10834 0.11130 0.12275 0.14713 0.14855 Eigenvalues --- 0.15671 0.17669 0.24352 0.26085 0.26490 Eigenvalues --- 0.26885 0.26955 0.27212 0.27967 0.27986 Eigenvalues --- 0.28129 0.36849 0.37735 0.38923 0.43300 Eigenvalues --- 0.50246 0.54949 0.61483 0.69583 0.75330 Eigenvalues --- 0.76840 Eigenvectors required to have negative eigenvalues: D28 D30 D29 D27 R11 1 -0.52759 -0.50532 -0.49424 0.31196 -0.21861 A27 D39 D36 A24 A11 1 0.09439 0.07927 0.07737 -0.07529 0.07437 RFO step: Lambda0=1.774209973D-04 Lambda=-3.27391607D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.08325891 RMS(Int)= 0.00978847 Iteration 2 RMS(Cart)= 0.01326819 RMS(Int)= 0.00004125 Iteration 3 RMS(Cart)= 0.00006491 RMS(Int)= 0.00003467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75576 0.00031 0.00000 0.00055 0.00058 2.75634 R2 2.05778 0.00001 0.00000 -0.00011 -0.00011 2.05767 R3 2.54545 -0.00024 0.00000 -0.00014 -0.00012 2.54533 R4 2.81052 0.00005 0.00000 0.00022 0.00019 2.81071 R5 2.53827 -0.00002 0.00000 -0.00035 -0.00035 2.53791 R6 2.78492 -0.00001 0.00000 0.00018 0.00016 2.78508 R7 2.05690 0.00000 0.00000 -0.00010 -0.00010 2.05680 R8 2.54531 -0.00006 0.00000 -0.00009 -0.00008 2.54523 R9 2.65281 -0.00053 0.00000 -0.00034 -0.00034 2.65248 R10 2.65409 0.00003 0.00000 -0.00039 -0.00039 2.65370 R11 7.90223 0.00001 0.00000 0.28644 0.28644 8.18867 R12 2.53809 0.00001 0.00000 -0.00035 -0.00035 2.53774 R13 2.78407 0.00015 0.00000 0.00017 0.00017 2.78424 R14 2.04101 -0.00001 0.00000 -0.00004 -0.00004 2.04096 R15 2.03972 0.00002 0.00000 -0.00001 -0.00001 2.03971 R16 2.04047 0.00000 0.00000 -0.00005 -0.00005 2.04042 R17 2.03936 -0.00001 0.00000 0.00011 0.00011 2.03947 R18 2.05919 -0.00005 0.00000 -0.00023 -0.00023 2.05896 R19 2.06002 -0.00011 0.00000 -0.00009 -0.00009 2.05993 A1 2.04851 0.00006 0.00000 0.00026 0.00026 2.04876 A2 2.10630 -0.00007 0.00000 -0.00009 -0.00009 2.10621 A3 2.12837 0.00001 0.00000 -0.00017 -0.00016 2.12821 A4 2.14277 -0.00003 0.00000 -0.00040 -0.00034 2.14243 A5 2.04063 0.00000 0.00000 -0.00123 -0.00134 2.03929 A6 2.09970 0.00003 0.00000 0.00158 0.00164 2.10133 A7 2.04741 -0.00005 0.00000 -0.00003 -0.00002 2.04740 A8 2.10538 0.00011 0.00000 0.00005 0.00003 2.10541 A9 2.13038 -0.00006 0.00000 -0.00002 -0.00001 2.13037 A10 2.44023 -0.00010 0.00000 0.00204 0.00204 2.44227 A11 1.45465 -0.00108 0.00000 -0.07635 -0.07635 1.37830 A12 2.14227 -0.00010 0.00000 -0.00031 -0.00027 2.14200 A13 2.04065 0.00006 0.00000 -0.00133 -0.00142 2.03924 A14 2.10011 0.00004 0.00000 0.00161 0.00165 2.10177 A15 2.15775 0.00001 0.00000 0.00003 0.00003 2.15778 A16 2.15354 0.00000 0.00000 0.00005 0.00005 2.15359 A17 1.97180 -0.00001 0.00000 -0.00007 -0.00007 1.97172 A18 2.15756 -0.00001 0.00000 0.00001 0.00001 2.15757 A19 2.15386 0.00000 0.00000 -0.00013 -0.00013 2.15373 A20 1.97177 0.00001 0.00000 0.00011 0.00011 1.97188 A21 2.12950 -0.00008 0.00000 -0.00121 -0.00129 2.12821 A22 2.03099 0.00004 0.00000 0.00033 0.00036 2.03135 A23 2.12266 0.00004 0.00000 0.00087 0.00090 2.12356 A24 1.83464 -0.00009 0.00000 0.02381 0.02386 1.85850 A25 2.12879 -0.00001 0.00000 -0.00100 -0.00109 2.12770 A26 2.12104 -0.00002 0.00000 0.00014 0.00024 2.12128 A27 1.24418 0.00027 0.00000 0.00385 0.00388 1.24806 A28 1.60812 -0.00019 0.00000 -0.03139 -0.03135 1.57677 A29 2.03329 0.00003 0.00000 0.00082 0.00080 2.03409 D1 0.05006 -0.00001 0.00000 0.00881 0.00881 0.05887 D2 -3.08725 0.00000 0.00000 0.00799 0.00798 -3.07926 D3 -3.08928 0.00000 0.00000 0.00946 0.00946 -3.07982 D4 0.05660 0.00001 0.00000 0.00864 0.00863 0.06524 D5 1.36374 0.00021 0.00000 0.01794 0.01792 1.38167 D6 0.01800 -0.00006 0.00000 -0.00027 -0.00026 0.01773 D7 -3.13598 -0.00010 0.00000 -0.00467 -0.00466 -3.14065 D8 -1.77549 0.00022 0.00000 0.01862 0.01860 -1.75688 D9 -3.12124 -0.00005 0.00000 0.00041 0.00042 -3.12082 D10 0.00797 -0.00009 0.00000 -0.00399 -0.00398 0.00399 D11 0.22362 -0.00001 0.00000 0.03609 0.03609 0.25971 D12 -2.93649 -0.00001 0.00000 0.03429 0.03429 -2.90220 D13 -2.93198 -0.00002 0.00000 0.03248 0.03249 -2.89949 D14 0.19110 -0.00001 0.00000 0.03068 0.03068 0.22178 D15 0.00335 0.00002 0.00000 0.00096 0.00096 0.00431 D16 -3.13911 -0.00002 0.00000 -0.00038 -0.00038 -3.13949 D17 -3.12378 0.00003 0.00000 0.00471 0.00471 -3.11907 D18 0.01695 -0.00002 0.00000 0.00337 0.00337 0.02032 D19 -0.12823 -0.00003 0.00000 -0.02404 -0.02403 -0.15226 D20 3.02293 0.00001 0.00000 -0.02174 -0.02174 3.00119 D21 2.99972 -0.00004 0.00000 -0.02757 -0.02757 2.97216 D22 -0.13230 0.00001 0.00000 -0.02527 -0.02527 -0.15757 D23 0.00301 0.00004 0.00000 0.00430 0.00430 0.00731 D24 3.13454 -0.00001 0.00000 0.00188 0.00188 3.13642 D25 -3.13409 0.00005 0.00000 0.00345 0.00344 -3.13065 D26 -0.00256 0.00000 0.00000 0.00102 0.00102 -0.00154 D27 0.23657 0.00058 0.00000 -0.03370 -0.03370 0.20288 D28 0.90832 -0.00010 0.00000 0.11230 0.11216 1.02047 D29 2.98841 -0.00006 0.00000 0.10606 0.10609 3.09450 D30 -1.24737 0.00001 0.00000 0.11778 0.11791 -1.12946 D31 0.01336 -0.00001 0.00000 0.00087 0.00087 0.01423 D32 3.13861 -0.00001 0.00000 0.00170 0.00170 3.14031 D33 -3.10910 -0.00001 0.00000 0.00276 0.00277 -3.10634 D34 0.01614 -0.00001 0.00000 0.00360 0.00360 0.01974 D35 -0.14276 0.00006 0.00000 -0.01961 -0.01961 -0.16237 D36 -1.82695 0.00001 0.00000 -0.05095 -0.05094 -1.87789 D37 3.01063 0.00010 0.00000 -0.01542 -0.01542 2.99521 D38 2.98079 0.00007 0.00000 -0.02139 -0.02139 2.95940 D39 1.29660 0.00001 0.00000 -0.05273 -0.05272 1.24388 D40 -0.14901 0.00010 0.00000 -0.01720 -0.01720 -0.16620 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.294654 0.001800 NO RMS Displacement 0.085511 0.001200 NO Predicted change in Energy=-5.116124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033517 -1.354926 1.541013 2 6 0 -1.507348 0.929070 0.738372 3 6 0 0.089438 -0.112972 2.303849 4 1 0 0.590284 -2.206489 1.928943 5 1 0 0.729365 -0.096036 3.184104 6 16 0 2.594576 -0.612098 -2.249692 7 8 0 1.738656 0.410674 -2.687318 8 8 0 2.569324 -1.765487 -1.449032 9 6 0 -1.412427 -0.269875 -0.136714 10 6 0 -1.939210 -0.311176 -1.371302 11 1 0 -2.457749 0.518632 -1.828472 12 1 0 -1.875680 -1.174760 -2.015681 13 6 0 -2.356772 1.940550 0.495363 14 1 0 -3.035190 1.962865 -0.344338 15 1 0 -2.432987 2.815917 1.122009 16 6 0 -0.631233 0.959290 1.923106 17 1 0 -0.605879 1.893682 2.482925 18 6 0 -0.680233 -1.429756 0.401196 19 1 0 -0.732479 -2.350827 -0.179449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869693 0.000000 3 C 1.458594 2.467042 0.000000 4 H 1.088871 3.955914 2.184998 0.000000 5 H 2.183748 3.469197 1.088412 2.459428 0.000000 6 S 4.634680 5.303726 5.221070 4.901047 5.768142 7 O 4.889133 4.747697 5.282601 5.429380 5.979048 8 O 3.941985 5.353936 4.792156 3.939772 5.257230 9 C 2.466345 1.487366 2.869942 3.468179 3.955416 10 C 3.669148 2.485044 4.202551 4.569702 5.283871 11 H 4.590213 2.767745 4.895219 5.552924 5.971719 12 H 4.040738 3.485194 4.862862 4.765030 5.915037 13 C 4.203216 1.343006 3.670356 5.285662 4.571788 14 H 4.896861 2.138994 4.591873 5.974562 5.555254 15 H 4.863655 2.136393 4.042000 5.917422 4.767827 16 C 2.437926 1.473800 1.346877 3.393272 2.134257 17 H 3.442307 2.187827 2.131243 4.306868 2.496699 18 C 1.346931 2.522274 2.438525 2.133435 3.392691 19 H 2.130390 3.492928 3.442429 2.493161 4.305178 6 7 8 9 10 6 S 0.000000 7 O 1.403630 0.000000 8 O 1.404279 2.637998 0.000000 9 C 4.542892 4.110724 4.451222 0.000000 10 C 4.627887 3.972362 4.737926 1.342913 0.000000 11 H 5.194417 4.284751 5.534676 2.139273 1.080032 12 H 4.511600 4.003513 4.519747 2.136337 1.079369 13 C 6.210248 5.407634 6.463885 2.485415 2.954499 14 H 6.477273 5.539716 6.821403 2.767959 2.725269 15 H 6.956727 6.139933 7.254146 3.485404 4.029780 16 C 5.503394 5.212807 5.388812 2.522691 3.765370 17 H 6.238550 5.867501 6.239529 3.491992 4.636188 18 C 4.291869 4.333257 3.754422 1.473356 2.444993 19 H 4.287001 4.474573 3.585578 2.189639 2.652714 11 12 13 14 15 11 H 0.000000 12 H 1.800396 0.000000 13 C 2.726217 4.030130 0.000000 14 H 2.149861 3.739324 1.079744 0.000000 15 H 3.739448 5.106975 1.079241 1.800144 0.000000 16 C 4.195793 4.649393 2.445160 3.453618 2.708347 17 H 4.889615 5.591528 2.649193 3.728237 2.457831 18 C 3.453577 2.708396 3.765450 4.196608 4.649458 19 H 3.732242 2.462071 4.637847 4.892608 5.592922 16 17 18 19 16 C 0.000000 17 H 1.089555 0.000000 18 C 2.833046 3.922291 0.000000 19 H 3.922737 5.011998 1.090069 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 -0.952660 -1.889848 -0.633891 2 6 0 -2.211461 0.495359 0.346592 3 6 0 -1.721062 -1.908522 0.605749 4 1 0 -0.551292 -2.837823 -0.988696 5 1 0 -1.799114 -2.858845 1.130568 6 16 0 3.079531 0.136109 0.423081 7 8 0 2.442000 1.339572 0.762799 8 8 0 2.878499 -0.996371 -0.382570 9 6 0 -1.274100 0.549327 -0.806967 10 6 0 -0.886689 1.703210 -1.374314 11 1 0 -1.211114 2.675573 -1.034127 12 1 0 -0.206379 1.754916 -2.210700 13 6 0 -2.961627 1.543838 0.722899 14 1 0 -2.947705 2.499718 0.220954 15 1 0 -3.643507 1.516865 1.559005 16 6 0 -2.307595 -0.787034 1.066531 17 1 0 -2.889293 -0.782750 1.987801 18 6 0 -0.752582 -0.737004 -1.301080 19 1 0 -0.181423 -0.706960 -2.229049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3647201 0.5083197 0.4479923 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 316.7294384674 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.012794 0.004047 0.015139 Ang= 2.32 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) = -0.126344511428E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9996 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 -0.000062699 -0.000344294 -0.000169887 2 6 0.000031510 0.000024950 0.000036431 3 6 -0.000107465 0.000191149 0.000016817 4 1 0.000036337 0.000016997 -0.000039486 5 1 -0.000007537 0.000000617 0.000011610 6 16 -0.000276216 0.000609281 0.000519991 7 8 0.000337313 -0.000410248 -0.000361154 8 8 -0.000144289 -0.000262213 -0.000244289 9 6 -0.000104430 0.000009836 0.000111199 10 6 -0.000086031 0.000020592 -0.000009890 11 1 -0.000019352 -0.000014636 0.000010754 12 1 0.000003011 -0.000012241 0.000002480 13 6 0.000059504 0.000059614 -0.000065924 14 1 -0.000007850 -0.000011284 0.000009480 15 1 -0.000010085 -0.000015119 0.000010306 16 6 0.000026112 0.000104633 0.000028369 17 1 -0.000022485 -0.000042822 0.000004144 18 6 0.000150992 -0.000050805 0.000244265 19 1 0.000203661 0.000125993 -0.000115217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609281 RMS 0.000172721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967019 RMS 0.000147492 Search for a saddle point. Step number 24 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 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00018 0.00026 0.00263 0.00690 0.00977 Eigenvalues --- 0.01327 0.01671 0.01836 0.01943 0.01958 Eigenvalues --- 0.02169 0.02317 0.02558 0.02797 0.04004 Eigenvalues --- 0.04415 0.04470 0.06856 0.07272 0.08538 Eigenvalues --- 0.08596 0.08694 0.10191 0.10635 0.10751 Eigenvalues --- 0.10835 0.11132 0.12239 0.14669 0.14854 Eigenvalues --- 0.15640 0.17666 0.24351 0.26079 0.26490 Eigenvalues --- 0.26885 0.26954 0.27204 0.27967 0.27987 Eigenvalues --- 0.28129 0.36835 0.37719 0.38913 0.43271 Eigenvalues --- 0.50245 0.54949 0.61468 0.69573 0.75324 Eigenvalues --- 0.76838 Eigenvectors required to have negative eigenvalues: D28 D30 D29 D27 R11 1 -0.52690 -0.50724 -0.49232 0.29981 -0.24194 A27 A11 D39 D36 A24 1 0.09019 0.08237 0.08105 0.07941 -0.07615 RFO step: Lambda0=1.078611250D-04 Lambda=-3.43252278D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.07507162 RMS(Int)= 0.00966344 Iteration 2 RMS(Cart)= 0.01327697 RMS(Int)= 0.00004070 Iteration 3 RMS(Cart)= 0.00006292 RMS(Int)= 0.00003475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75634 0.00025 0.00000 0.00037 0.00039 2.75673 R2 2.05767 -0.00001 0.00000 -0.00015 -0.00015 2.05752 R3 2.54533 -0.00016 0.00000 -0.00010 -0.00008 2.54526 R4 2.81071 0.00004 0.00000 0.00028 0.00027 2.81098 R5 2.53791 0.00001 0.00000 -0.00033 -0.00033 2.53759 R6 2.78508 -0.00005 0.00000 0.00014 0.00012 2.78520 R7 2.05680 0.00000 0.00000 -0.00005 -0.00005 2.05675 R8 2.54523 0.00000 0.00000 -0.00008 -0.00009 2.54513 R9 2.65248 -0.00042 0.00000 -0.00009 -0.00009 2.65238 R10 2.65370 0.00008 0.00000 -0.00020 -0.00020 2.65350 R11 8.18867 -0.00001 0.00000 0.28533 0.28533 8.47400 R12 2.53774 0.00004 0.00000 -0.00031 -0.00031 2.53743 R13 2.78424 0.00012 0.00000 0.00025 0.00027 2.78451 R14 2.04096 -0.00001 0.00000 -0.00008 -0.00008 2.04089 R15 2.03971 0.00001 0.00000 0.00004 0.00004 2.03975 R16 2.04042 0.00000 0.00000 -0.00003 -0.00003 2.04039 R17 2.03947 -0.00001 0.00000 0.00008 0.00008 2.03956 R18 2.05896 -0.00004 0.00000 -0.00022 -0.00022 2.05874 R19 2.05993 -0.00005 0.00000 0.00013 0.00013 2.06006 A1 2.04876 0.00004 0.00000 0.00012 0.00010 2.04886 A2 2.10621 -0.00007 0.00000 0.00004 0.00007 2.10628 A3 2.12821 0.00002 0.00000 -0.00015 -0.00017 2.12804 A4 2.14243 -0.00001 0.00000 -0.00049 -0.00047 2.14196 A5 2.03929 0.00000 0.00000 -0.00096 -0.00101 2.03828 A6 2.10133 0.00001 0.00000 0.00141 0.00144 2.10277 A7 2.04740 -0.00004 0.00000 -0.00007 -0.00007 2.04733 A8 2.10541 0.00009 0.00000 0.00012 0.00011 2.10552 A9 2.13037 -0.00005 0.00000 -0.00004 -0.00004 2.13034 A10 2.44227 -0.00014 0.00000 0.00089 0.00089 2.44316 A11 1.37830 -0.00097 0.00000 -0.07967 -0.07967 1.29863 A12 2.14200 -0.00006 0.00000 -0.00036 -0.00036 2.14164 A13 2.03924 0.00007 0.00000 -0.00097 -0.00098 2.03826 A14 2.10177 -0.00001 0.00000 0.00132 0.00132 2.10309 A15 2.15778 0.00001 0.00000 0.00007 0.00007 2.15785 A16 2.15359 -0.00001 0.00000 -0.00018 -0.00018 2.15341 A17 1.97172 0.00000 0.00000 0.00013 0.00013 1.97185 A18 2.15757 0.00000 0.00000 -0.00005 -0.00005 2.15752 A19 2.15373 0.00000 0.00000 -0.00009 -0.00009 2.15364 A20 1.97188 0.00001 0.00000 0.00013 0.00013 1.97202 A21 2.12821 -0.00006 0.00000 -0.00106 -0.00110 2.12711 A22 2.03135 0.00003 0.00000 0.00028 0.00030 2.03165 A23 2.12356 0.00002 0.00000 0.00076 0.00078 2.12434 A24 1.85850 -0.00004 0.00000 0.02184 0.02192 1.88042 A25 2.12770 -0.00002 0.00000 -0.00093 -0.00103 2.12667 A26 2.12128 0.00001 0.00000 0.00017 0.00026 2.12154 A27 1.24806 0.00023 0.00000 0.01102 0.01101 1.25906 A28 1.57677 -0.00019 0.00000 -0.03583 -0.03582 1.54095 A29 2.03409 0.00001 0.00000 0.00070 0.00071 2.03480 D1 0.05887 0.00000 0.00000 0.00627 0.00627 0.06513 D2 -3.07926 0.00000 0.00000 0.00543 0.00543 -3.07383 D3 -3.07982 0.00000 0.00000 0.00647 0.00647 -3.07335 D4 0.06524 0.00000 0.00000 0.00563 0.00563 0.07087 D5 1.38167 0.00019 0.00000 0.02493 0.02494 1.40661 D6 0.01773 -0.00005 0.00000 -0.00057 -0.00057 0.01717 D7 -3.14065 -0.00007 0.00000 -0.00475 -0.00475 3.13779 D8 -1.75688 0.00020 0.00000 0.02515 0.02515 -1.73174 D9 -3.12082 -0.00005 0.00000 -0.00036 -0.00036 -3.12118 D10 0.00399 -0.00006 0.00000 -0.00454 -0.00454 -0.00055 D11 0.25971 -0.00004 0.00000 0.02448 0.02449 0.28420 D12 -2.90220 -0.00004 0.00000 0.02336 0.02337 -2.87884 D13 -2.89949 -0.00004 0.00000 0.02178 0.02179 -2.87770 D14 0.22178 -0.00004 0.00000 0.02066 0.02067 0.24245 D15 0.00431 0.00001 0.00000 0.00053 0.00053 0.00484 D16 -3.13949 -0.00002 0.00000 -0.00065 -0.00065 -3.14014 D17 -3.11907 0.00001 0.00000 0.00335 0.00335 -3.11572 D18 0.02032 -0.00002 0.00000 0.00217 0.00217 0.02249 D19 -0.15226 0.00001 0.00000 -0.01672 -0.01671 -0.16898 D20 3.00119 0.00003 0.00000 -0.01490 -0.01490 2.98629 D21 2.97216 0.00000 0.00000 -0.01937 -0.01936 2.95279 D22 -0.15757 0.00003 0.00000 -0.01756 -0.01755 -0.17513 D23 0.00731 0.00002 0.00000 0.00355 0.00355 0.01086 D24 3.13642 0.00000 0.00000 0.00164 0.00164 3.13806 D25 -3.13065 0.00002 0.00000 0.00268 0.00267 -3.12798 D26 -0.00154 0.00000 0.00000 0.00076 0.00076 -0.00078 D27 0.20288 0.00064 0.00000 0.00125 0.00125 0.20413 D28 1.02047 -0.00002 0.00000 0.08954 0.08933 1.10980 D29 3.09450 0.00000 0.00000 0.08546 0.08560 -3.10308 D30 -1.12946 0.00004 0.00000 0.09778 0.09786 -1.03161 D31 0.01423 -0.00002 0.00000 -0.00003 -0.00003 0.01419 D32 3.14031 0.00000 0.00000 0.00155 0.00155 -3.14133 D33 -3.10634 -0.00002 0.00000 0.00116 0.00116 -3.10518 D34 0.01974 0.00000 0.00000 0.00274 0.00274 0.02247 D35 -0.16237 0.00008 0.00000 -0.01273 -0.01273 -0.17510 D36 -1.87789 -0.00002 0.00000 -0.04564 -0.04562 -1.92352 D37 2.99521 0.00009 0.00000 -0.00874 -0.00874 2.98647 D38 2.95940 0.00007 0.00000 -0.01384 -0.01385 2.94555 D39 1.24388 -0.00002 0.00000 -0.04676 -0.04674 1.19714 D40 -0.16620 0.00009 0.00000 -0.00986 -0.00986 -0.17606 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.306217 0.001800 NO RMS Displacement 0.077770 0.001200 NO Predicted change in Energy=-8.152838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037627 -1.335047 1.572989 2 6 0 -1.522658 0.930870 0.760752 3 6 0 0.066591 -0.096114 2.342598 4 1 0 0.594905 -2.183061 1.967684 5 1 0 0.693718 -0.075360 3.231901 6 16 0 2.585261 -0.702030 -2.357106 7 8 0 1.869343 0.418846 -2.805589 8 8 0 2.407281 -1.842245 -1.557149 9 6 0 -1.385586 -0.255180 -0.126478 10 6 0 -1.874777 -0.286546 -1.376551 11 1 0 -2.390475 0.542544 -1.838118 12 1 0 -1.781772 -1.141060 -2.029421 13 6 0 -2.397405 1.920723 0.519488 14 1 0 -3.067727 1.933005 -0.326873 15 1 0 -2.504957 2.786441 1.154959 16 6 0 -0.661676 0.968971 1.956380 17 1 0 -0.655692 1.901512 2.519590 18 6 0 -0.652764 -1.411296 0.419012 19 1 0 -0.681261 -2.328693 -0.169184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868554 0.000000 3 C 1.458798 2.466302 0.000000 4 H 1.088793 3.954406 2.185182 0.000000 5 H 2.183863 3.468632 1.088384 2.459759 0.000000 6 S 4.726182 5.409473 5.366381 4.985858 5.933603 7 O 5.059967 4.948396 5.478952 5.583748 6.170706 8 O 3.958569 5.339218 4.871943 3.978104 5.384532 9 C 2.465733 1.487508 2.868877 3.467649 3.954055 10 C 3.668301 2.484784 4.199671 4.569465 5.280114 11 H 4.588756 2.767315 4.891160 5.552077 5.966503 12 H 4.040446 3.484982 4.860340 4.765628 5.911454 13 C 4.199915 1.342832 3.669147 5.281310 4.571278 14 H 4.892124 2.138795 4.589919 5.968406 5.553997 15 H 4.860674 2.136224 4.041345 5.913173 4.768136 16 C 2.438137 1.473862 1.346827 3.393292 2.134168 17 H 3.442682 2.187987 2.131555 4.307241 2.497262 18 C 1.346891 2.521755 2.438720 2.133233 3.392652 19 H 2.130563 3.492490 3.442781 2.493194 4.305283 6 7 8 9 10 6 S 0.000000 7 O 1.403581 0.000000 8 O 1.404172 2.638278 0.000000 9 C 4.576353 4.269251 4.353325 0.000000 10 C 4.585418 4.069171 4.559477 1.342749 0.000000 11 H 5.155218 4.370051 5.365131 2.139130 1.079991 12 H 4.401262 4.045539 4.273508 2.136104 1.079390 13 C 6.323020 5.613992 6.446500 2.485076 2.956373 14 H 6.559081 5.728121 6.763269 2.767293 2.729719 15 H 7.100307 6.358140 7.273950 3.485187 4.030995 16 C 5.651637 5.420797 5.446679 2.522080 3.762495 17 H 6.408148 6.077139 6.325924 3.490807 4.631811 18 C 4.323737 4.484250 3.668079 1.473497 2.445900 19 H 4.254786 4.583141 3.420843 2.190286 2.655669 11 12 13 14 15 11 H 0.000000 12 H 1.800455 0.000000 13 C 2.730885 4.031186 0.000000 14 H 2.162386 3.741955 1.079727 0.000000 15 H 3.742552 5.107694 1.079286 1.800247 0.000000 16 C 4.191516 4.646876 2.446068 3.454228 2.709826 17 H 4.883225 5.587378 2.652233 3.731120 2.462742 18 C 3.454240 2.709707 3.762475 4.191986 4.646852 19 H 3.735071 2.466187 4.634324 4.886938 5.589617 16 17 18 19 16 C 0.000000 17 H 1.089437 0.000000 18 C 2.833593 3.922643 0.000000 19 H 3.923391 5.012463 1.090139 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 -1.039261 -1.903251 -0.563245 2 6 0 -2.246722 0.548116 0.309360 3 6 0 -1.854862 -1.863529 0.645602 4 1 0 -0.664966 -2.874305 -0.883287 5 1 0 -1.988076 -2.797174 1.188872 6 16 0 3.141601 0.078932 0.400153 7 8 0 2.614310 1.299298 0.850387 8 8 0 2.810137 -0.986716 -0.452035 9 6 0 -1.251298 0.542298 -0.795981 10 6 0 -0.783846 1.668948 -1.357338 11 1 0 -1.080136 2.659827 -1.046289 12 1 0 -0.061956 1.677420 -2.159763 13 6 0 -2.985186 1.627045 0.615600 14 1 0 -2.919535 2.566086 0.086732 15 1 0 -3.709271 1.643673 1.415777 16 6 0 -2.415901 -0.710462 1.057443 17 1 0 -3.030691 -0.661394 1.955496 18 6 0 -0.764977 -0.774282 -1.244649 19 1 0 -0.154236 -0.787010 -2.147553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3862929 0.4920443 0.4346185 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 315.8734165850 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.009368 0.002162 0.012803 Ang= 1.83 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) = -0.127217634932E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9996 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 -0.000075618 -0.000322991 -0.000091848 2 6 0.000094356 -0.000053677 0.000036623 3 6 -0.000057215 0.000128724 0.000024793 4 1 0.000046304 0.000027172 -0.000043059 5 1 0.000005397 0.000004737 0.000011767 6 16 -0.000141931 0.000634826 0.000477440 7 8 0.000233003 -0.000421724 -0.000289496 8 8 -0.000207421 -0.000298895 -0.000256227 9 6 -0.000094927 -0.000010517 0.000210963 10 6 -0.000094262 -0.000015946 -0.000081052 11 1 -0.000024055 -0.000014487 0.000009412 12 1 0.000007525 -0.000020660 0.000009634 13 6 0.000052395 0.000130937 -0.000060811 14 1 -0.000005914 0.000001430 0.000005134 15 1 -0.000006820 -0.000014059 0.000005978 16 6 -0.000099279 0.000103163 -0.000015195 17 1 -0.000029781 -0.000035776 0.000020185 18 6 0.000227116 0.000078491 0.000157635 19 1 0.000171128 0.000099253 -0.000131876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634826 RMS 0.000166449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880331 RMS 0.000144967 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00019 0.00021 0.00263 0.00689 0.00977 Eigenvalues --- 0.01323 0.01671 0.01836 0.01943 0.01958 Eigenvalues --- 0.02168 0.02316 0.02556 0.02796 0.04002 Eigenvalues --- 0.04415 0.04470 0.06851 0.07267 0.08538 Eigenvalues --- 0.08593 0.08682 0.10191 0.10635 0.10751 Eigenvalues --- 0.10835 0.11133 0.12219 0.14635 0.14853 Eigenvalues --- 0.15620 0.17663 0.24352 0.26075 0.26490 Eigenvalues --- 0.26885 0.26954 0.27199 0.27967 0.27988 Eigenvalues --- 0.28129 0.36827 0.37708 0.38905 0.43250 Eigenvalues --- 0.50244 0.54949 0.61458 0.69566 0.75319 Eigenvalues --- 0.76836 Eigenvectors required to have negative eigenvalues: D28 D30 D29 R11 D27 1 0.52796 0.51444 0.49378 0.29131 -0.24649 A11 D39 D36 A24 A27 1 -0.10493 -0.08437 -0.08361 0.08098 -0.08075 RFO step: Lambda0=1.651552588D-05 Lambda=-3.66989735D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.05937675 RMS(Int)= 0.00921310 Iteration 2 RMS(Cart)= 0.01345210 RMS(Int)= 0.00006007 Iteration 3 RMS(Cart)= 0.00005262 RMS(Int)= 0.00005853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75673 0.00021 0.00000 0.00016 0.00016 2.75689 R2 2.05752 -0.00001 0.00000 -0.00012 -0.00012 2.05740 R3 2.54526 -0.00011 0.00000 -0.00010 -0.00007 2.54519 R4 2.81098 0.00002 0.00000 0.00017 0.00016 2.81115 R5 2.53759 0.00007 0.00000 -0.00012 -0.00012 2.53747 R6 2.78520 -0.00009 0.00000 0.00002 -0.00002 2.78518 R7 2.05675 0.00001 0.00000 0.00002 0.00002 2.05677 R8 2.54513 0.00006 0.00000 -0.00003 -0.00006 2.54507 R9 2.65238 -0.00038 0.00000 0.00025 0.00025 2.65264 R10 2.65350 0.00012 0.00000 0.00002 0.00002 2.65352 R11 8.47400 -0.00005 0.00000 0.28352 0.28352 8.75752 R12 2.53743 0.00010 0.00000 -0.00010 -0.00010 2.53733 R13 2.78451 0.00005 0.00000 0.00016 0.00019 2.78469 R14 2.04089 0.00000 0.00000 -0.00012 -0.00012 2.04077 R15 2.03975 0.00001 0.00000 0.00023 0.00023 2.03999 R16 2.04039 0.00000 0.00000 0.00000 0.00000 2.04039 R17 2.03956 -0.00001 0.00000 0.00004 0.00004 2.03960 R18 2.05874 -0.00002 0.00000 -0.00015 -0.00015 2.05859 R19 2.06006 -0.00002 0.00000 0.00043 0.00043 2.06049 A1 2.04886 0.00005 0.00000 0.00014 0.00011 2.04897 A2 2.10628 -0.00008 0.00000 -0.00007 0.00001 2.10629 A3 2.12804 0.00004 0.00000 -0.00008 -0.00011 2.12793 A4 2.14196 0.00005 0.00000 -0.00022 -0.00022 2.14174 A5 2.03828 -0.00001 0.00000 -0.00040 -0.00041 2.03787 A6 2.10277 -0.00004 0.00000 0.00060 0.00060 2.10337 A7 2.04733 -0.00003 0.00000 -0.00009 -0.00009 2.04724 A8 2.10552 0.00006 0.00000 0.00015 0.00016 2.10568 A9 2.13034 -0.00004 0.00000 -0.00006 -0.00006 2.13027 A10 2.44316 -0.00018 0.00000 -0.00084 -0.00084 2.44232 A11 1.29863 -0.00088 0.00000 -0.08087 -0.08087 1.21777 A12 2.14164 0.00001 0.00000 -0.00006 -0.00009 2.14154 A13 2.03826 0.00007 0.00000 -0.00046 -0.00040 2.03785 A14 2.10309 -0.00008 0.00000 0.00052 0.00049 2.10358 A15 2.15785 0.00002 0.00000 0.00036 0.00036 2.15821 A16 2.15341 -0.00003 0.00000 -0.00054 -0.00054 2.15287 A17 1.97185 0.00001 0.00000 0.00020 0.00020 1.97205 A18 2.15752 0.00001 0.00000 0.00002 0.00002 2.15754 A19 2.15364 -0.00001 0.00000 -0.00004 -0.00004 2.15361 A20 1.97202 0.00000 0.00000 0.00001 0.00001 1.97203 A21 2.12711 -0.00003 0.00000 -0.00056 -0.00059 2.12652 A22 2.03165 0.00003 0.00000 0.00016 0.00018 2.03183 A23 2.12434 0.00001 0.00000 0.00038 0.00039 2.12473 A24 1.88042 0.00002 0.00000 0.01413 0.01421 1.89463 A25 2.12667 0.00000 0.00000 -0.00029 -0.00043 2.12624 A26 2.12154 0.00003 0.00000 -0.00022 -0.00023 2.12131 A27 1.25906 0.00019 0.00000 0.02821 0.02810 1.28717 A28 1.54095 -0.00021 0.00000 -0.04408 -0.04414 1.49682 A29 2.03480 -0.00004 0.00000 0.00045 0.00059 2.03539 D1 0.06513 0.00000 0.00000 0.00219 0.00220 0.06733 D2 -3.07383 0.00000 0.00000 0.00154 0.00154 -3.07229 D3 -3.07335 0.00000 0.00000 0.00259 0.00259 -3.07077 D4 0.07087 0.00000 0.00000 0.00193 0.00193 0.07280 D5 1.40661 0.00019 0.00000 0.04069 0.04072 1.44732 D6 0.01717 -0.00005 0.00000 -0.00108 -0.00108 0.01608 D7 3.13779 -0.00004 0.00000 -0.00488 -0.00488 3.13292 D8 -1.73174 0.00020 0.00000 0.04110 0.04112 -1.69061 D9 -3.12118 -0.00005 0.00000 -0.00067 -0.00068 -3.12185 D10 -0.00055 -0.00004 0.00000 -0.00447 -0.00447 -0.00502 D11 0.28420 -0.00007 0.00000 0.01035 0.01036 0.29456 D12 -2.87884 -0.00007 0.00000 0.00978 0.00979 -2.86905 D13 -2.87770 -0.00007 0.00000 0.00881 0.00882 -2.86888 D14 0.24245 -0.00007 0.00000 0.00823 0.00825 0.25070 D15 0.00484 0.00000 0.00000 0.00033 0.00033 0.00517 D16 -3.14014 -0.00001 0.00000 -0.00074 -0.00074 -3.14088 D17 -3.11572 0.00001 0.00000 0.00194 0.00194 -3.11378 D18 0.02249 -0.00001 0.00000 0.00087 0.00087 0.02336 D19 -0.16898 0.00004 0.00000 -0.00781 -0.00780 -0.17678 D20 2.98629 0.00004 0.00000 -0.00651 -0.00651 2.97978 D21 2.95279 0.00004 0.00000 -0.00933 -0.00932 2.94347 D22 -0.17513 0.00004 0.00000 -0.00803 -0.00802 -0.18315 D23 0.01086 0.00001 0.00000 0.00275 0.00275 0.01361 D24 3.13806 0.00000 0.00000 0.00138 0.00138 3.13944 D25 -3.12798 0.00000 0.00000 0.00206 0.00206 -3.12592 D26 -0.00078 0.00000 0.00000 0.00069 0.00069 -0.00009 D27 0.20413 0.00072 0.00000 0.07073 0.07073 0.27485 D28 1.10980 0.00004 0.00000 0.01770 0.01746 1.12726 D29 -3.10308 0.00007 0.00000 0.01998 0.02036 -3.08272 D30 -1.03161 0.00008 0.00000 0.03145 0.03130 -1.00030 D31 0.01419 -0.00003 0.00000 -0.00137 -0.00137 0.01282 D32 -3.14133 0.00000 0.00000 0.00052 0.00052 -3.14082 D33 -3.10518 -0.00002 0.00000 -0.00077 -0.00077 -3.10595 D34 0.02247 0.00001 0.00000 0.00112 0.00112 0.02360 D35 -0.17510 0.00009 0.00000 -0.00409 -0.00409 -0.17919 D36 -1.92352 -0.00005 0.00000 -0.03723 -0.03721 -1.96072 D37 2.98647 0.00008 0.00000 -0.00046 -0.00047 2.98601 D38 2.94555 0.00008 0.00000 -0.00465 -0.00466 2.94090 D39 1.19714 -0.00005 0.00000 -0.03780 -0.03777 1.15936 D40 -0.17606 0.00007 0.00000 -0.00103 -0.00103 -0.17709 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.273354 0.001800 NO RMS Displacement 0.062815 0.001200 NO Predicted change in Energy=-1.302969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045249 -1.316989 1.587720 2 6 0 -1.539868 0.932832 0.780643 3 6 0 0.050456 -0.083901 2.367343 4 1 0 0.608821 -2.161130 1.981606 5 1 0 0.669429 -0.061806 3.262320 6 16 0 2.610969 -0.771649 -2.411684 7 8 0 2.013995 0.384098 -2.939214 8 8 0 2.283859 -1.884748 -1.620649 9 6 0 -1.373387 -0.241104 -0.117744 10 6 0 -1.844208 -0.264981 -1.374959 11 1 0 -2.365993 0.561369 -1.834449 12 1 0 -1.729981 -1.111154 -2.035484 13 6 0 -2.433098 1.907022 0.543732 14 1 0 -3.098527 1.914088 -0.306541 15 1 0 -2.562637 2.763571 1.187508 16 6 0 -0.688249 0.974551 1.982827 17 1 0 -0.699174 1.903028 2.552489 18 6 0 -0.631402 -1.392491 0.425628 19 1 0 -0.638279 -2.304326 -0.172207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868042 0.000000 3 C 1.458885 2.465865 0.000000 4 H 1.088730 3.953704 2.185279 0.000000 5 H 2.183889 3.468288 1.088394 2.459890 0.000000 6 S 4.782839 5.506873 5.465192 5.023967 6.038856 7 O 5.221378 5.173818 5.677505 5.715520 6.361267 8 O 3.953145 5.322203 4.912761 3.982258 5.456454 9 C 2.465495 1.487595 2.868396 3.467408 3.953489 10 C 3.668002 2.484753 4.198495 4.569383 5.278637 11 H 4.588415 2.767521 4.889852 5.551918 5.964829 12 H 4.039977 3.484909 4.859021 4.765444 5.909740 13 C 4.198376 1.342771 3.668429 5.279262 4.570851 14 H 4.889930 2.138750 4.588868 5.965521 5.553235 15 H 4.859240 2.136166 4.040837 5.911127 4.768003 16 C 2.438296 1.473853 1.346795 3.393359 2.134110 17 H 3.442885 2.188033 2.131692 4.307451 2.497500 18 C 1.346854 2.521601 2.438769 2.133080 3.392596 19 H 2.130584 3.492847 3.442958 2.492925 4.305226 6 7 8 9 10 6 S 0.000000 7 O 1.403716 0.000000 8 O 1.404182 2.638012 0.000000 9 C 4.628038 4.452632 4.282026 0.000000 10 C 4.602185 4.213541 4.441277 1.342696 0.000000 11 H 5.184620 4.520644 5.258357 2.139230 1.079928 12 H 4.370428 4.131570 4.108704 2.135855 1.079514 13 C 6.430581 5.850372 6.427422 2.484951 2.957324 14 H 6.651553 5.950606 6.717746 2.767056 2.731881 15 H 7.226214 6.605853 7.278815 3.485121 4.031688 16 C 5.765916 5.645994 5.476683 2.521831 3.761304 17 H 6.538651 6.310883 6.376584 3.490273 4.629926 18 C 4.353017 4.634281 3.595597 1.473596 2.446280 19 H 4.233435 4.681721 3.288300 2.190945 2.657030 11 12 13 14 15 11 H 0.000000 12 H 1.800628 0.000000 13 C 2.733318 4.031887 0.000000 14 H 2.168168 3.743561 1.079727 0.000000 15 H 3.744407 5.108277 1.079308 1.800274 0.000000 16 C 4.190124 4.645665 2.446425 3.454472 2.710435 17 H 4.880938 5.585459 2.653604 3.732435 2.464996 18 C 3.454608 2.709815 3.761228 4.190016 4.645749 19 H 3.736342 2.467240 4.633508 4.885272 5.588879 16 17 18 19 16 C 0.000000 17 H 1.089359 0.000000 18 C 2.833900 3.922827 0.000000 19 H 3.923992 5.012934 1.090366 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 -1.089181 -1.899851 -0.528943 2 6 0 -2.285837 0.572986 0.294923 3 6 0 -1.937040 -1.841111 0.656818 4 1 0 -0.721999 -2.878249 -0.834310 5 1 0 -2.098532 -2.769485 1.201467 6 16 0 3.192859 0.024180 0.386362 7 8 0 2.804798 1.271788 0.899492 8 8 0 2.748034 -0.949540 -0.522334 9 6 0 -1.255669 0.547381 -0.777941 10 6 0 -0.751343 1.664490 -1.326171 11 1 0 -1.041162 2.661108 -1.027839 12 1 0 -0.004305 1.658118 -2.105430 13 6 0 -3.023099 1.661718 0.567207 14 1 0 -2.931601 2.594866 0.031787 15 1 0 -3.772688 1.692687 1.343134 16 6 0 -2.491920 -0.677636 1.047065 17 1 0 -3.129300 -0.613818 1.928187 18 6 0 -0.777595 -0.778756 -1.207232 19 1 0 -0.138707 -0.805412 -2.090413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4052651 0.4760480 0.4220387 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 314.9813915747 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000438 -0.000632 0.007542 Ang= 0.87 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) = -0.128611234218E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9996 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 -0.000069802 -0.000286343 -0.000028420 2 6 0.000085583 -0.000082460 0.000020186 3 6 -0.000018822 0.000079481 0.000049809 4 1 0.000043819 0.000034268 -0.000044257 5 1 0.000008901 0.000010990 0.000004969 6 16 -0.000074800 0.000706875 0.000438351 7 8 0.000167361 -0.000496737 -0.000195848 8 8 -0.000260429 -0.000337746 -0.000290426 9 6 -0.000073287 -0.000027749 0.000239981 10 6 -0.000109643 -0.000046643 -0.000073026 11 1 -0.000012511 -0.000008607 0.000008217 12 1 0.000016945 -0.000020496 0.000002549 13 6 0.000050063 0.000151786 -0.000067230 14 1 0.000001558 0.000006653 0.000006962 15 1 -0.000000663 -0.000012752 0.000001098 16 6 -0.000173729 0.000093605 -0.000023275 17 1 -0.000036528 -0.000031160 0.000032561 18 6 0.000342069 0.000157741 0.000064425 19 1 0.000113914 0.000109295 -0.000146626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706875 RMS 0.000174885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833028 RMS 0.000153586 Search for a saddle point. Step number 26 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 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00019 0.00010 0.00263 0.00688 0.00977 Eigenvalues --- 0.01316 0.01671 0.01836 0.01943 0.01958 Eigenvalues --- 0.02168 0.02314 0.02554 0.02796 0.03997 Eigenvalues --- 0.04414 0.04470 0.06850 0.07266 0.08538 Eigenvalues --- 0.08592 0.08681 0.10191 0.10636 0.10752 Eigenvalues --- 0.10835 0.11134 0.12227 0.14621 0.14852 Eigenvalues --- 0.15612 0.17663 0.24356 0.26073 0.26490 Eigenvalues --- 0.26885 0.26954 0.27198 0.27967 0.27988 Eigenvalues --- 0.28129 0.36827 0.37705 0.38902 0.43241 Eigenvalues --- 0.50242 0.54950 0.61456 0.69565 0.75317 Eigenvalues --- 0.76835 Eigenvectors required to have negative eigenvalues: D28 D30 D29 R11 D27 1 0.52282 0.51570 0.49089 0.33494 -0.19613 A11 D39 D36 A24 A27 1 -0.12498 -0.09084 -0.09037 0.08554 -0.07272 RFO step: Lambda0=4.687183247D-06 Lambda=-4.68289117D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.05963406 RMS(Int)= 0.00844526 Iteration 2 RMS(Cart)= 0.01414966 RMS(Int)= 0.00012220 Iteration 3 RMS(Cart)= 0.00005051 RMS(Int)= 0.00011702 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75689 0.00019 0.00000 -0.00007 -0.00006 2.75683 R2 2.05740 -0.00002 0.00000 -0.00005 -0.00005 2.05735 R3 2.54519 -0.00005 0.00000 -0.00010 -0.00007 2.54511 R4 2.81115 0.00000 0.00000 -0.00006 -0.00007 2.81108 R5 2.53747 0.00008 0.00000 0.00015 0.00015 2.53762 R6 2.78518 -0.00009 0.00000 -0.00012 -0.00016 2.78502 R7 2.05677 0.00001 0.00000 0.00008 0.00008 2.05685 R8 2.54507 0.00010 0.00000 0.00007 0.00004 2.54512 R9 2.65264 -0.00039 0.00000 0.00082 0.00082 2.65346 R10 2.65352 0.00016 0.00000 0.00044 0.00044 2.65396 R11 8.75752 -0.00011 0.00000 0.27713 0.27713 9.03466 R12 2.53733 0.00010 0.00000 0.00014 0.00014 2.53747 R13 2.78469 0.00000 0.00000 -0.00004 -0.00001 2.78469 R14 2.04077 0.00000 0.00000 -0.00014 -0.00014 2.04063 R15 2.03999 0.00002 0.00000 0.00053 0.00053 2.04051 R16 2.04039 -0.00001 0.00000 0.00002 0.00002 2.04041 R17 2.03960 -0.00001 0.00000 -0.00001 -0.00001 2.03958 R18 2.05859 -0.00001 0.00000 -0.00003 -0.00003 2.05856 R19 2.06049 -0.00001 0.00000 0.00069 0.00069 2.06118 A1 2.04897 0.00005 0.00000 0.00029 0.00025 2.04922 A2 2.10629 -0.00009 0.00000 -0.00029 -0.00022 2.10607 A3 2.12793 0.00004 0.00000 0.00000 -0.00003 2.12789 A4 2.14174 0.00006 0.00000 0.00019 0.00019 2.14193 A5 2.03787 -0.00001 0.00000 0.00024 0.00024 2.03811 A6 2.10337 -0.00005 0.00000 -0.00043 -0.00043 2.10294 A7 2.04724 -0.00001 0.00000 -0.00006 -0.00006 2.04717 A8 2.10568 0.00004 0.00000 0.00016 0.00017 2.10584 A9 2.13027 -0.00003 0.00000 -0.00010 -0.00010 2.13017 A10 2.44232 -0.00028 0.00000 -0.00430 -0.00430 2.43802 A11 1.21777 -0.00083 0.00000 -0.08092 -0.08092 1.13685 A12 2.14154 0.00002 0.00000 0.00029 0.00026 2.14180 A13 2.03785 0.00009 0.00000 0.00011 0.00017 2.03803 A14 2.10358 -0.00011 0.00000 -0.00040 -0.00044 2.10314 A15 2.15821 0.00001 0.00000 0.00071 0.00071 2.15892 A16 2.15287 -0.00003 0.00000 -0.00078 -0.00078 2.15209 A17 1.97205 0.00001 0.00000 0.00008 0.00008 1.97214 A18 2.15754 0.00001 0.00000 0.00013 0.00013 2.15767 A19 2.15361 -0.00001 0.00000 0.00003 0.00003 2.15363 A20 1.97203 0.00000 0.00000 -0.00016 -0.00016 1.97186 A21 2.12652 -0.00002 0.00000 0.00011 0.00009 2.12661 A22 2.03183 0.00002 0.00000 0.00000 0.00001 2.03184 A23 2.12473 0.00000 0.00000 -0.00012 -0.00011 2.12463 A24 1.89463 0.00009 0.00000 0.00127 0.00119 1.89581 A25 2.12624 0.00001 0.00000 0.00057 0.00043 2.12667 A26 2.12131 0.00008 0.00000 -0.00091 -0.00117 2.12013 A27 1.28717 0.00017 0.00000 0.05387 0.05370 1.34087 A28 1.49682 -0.00025 0.00000 -0.05555 -0.05573 1.44109 A29 2.03539 -0.00009 0.00000 0.00028 0.00068 2.03607 D1 0.06733 0.00001 0.00000 -0.00214 -0.00214 0.06519 D2 -3.07229 0.00000 0.00000 -0.00243 -0.00244 -3.07473 D3 -3.07077 0.00000 0.00000 -0.00154 -0.00153 -3.07230 D4 0.07280 0.00000 0.00000 -0.00182 -0.00183 0.07097 D5 1.44732 0.00021 0.00000 0.06443 0.06440 1.51172 D6 0.01608 -0.00005 0.00000 -0.00129 -0.00130 0.01479 D7 3.13292 -0.00001 0.00000 -0.00413 -0.00412 3.12879 D8 -1.69061 0.00020 0.00000 0.06506 0.06504 -1.62558 D9 -3.12185 -0.00006 0.00000 -0.00066 -0.00066 -3.12251 D10 -0.00502 -0.00002 0.00000 -0.00350 -0.00349 -0.00851 D11 0.29456 -0.00009 0.00000 -0.00385 -0.00385 0.29071 D12 -2.86905 -0.00009 0.00000 -0.00417 -0.00417 -2.87322 D13 -2.86888 -0.00009 0.00000 -0.00386 -0.00387 -2.87275 D14 0.25070 -0.00009 0.00000 -0.00419 -0.00419 0.24651 D15 0.00517 0.00000 0.00000 0.00049 0.00049 0.00566 D16 -3.14088 -0.00001 0.00000 -0.00057 -0.00058 -3.14145 D17 -3.11378 0.00000 0.00000 0.00050 0.00050 -3.11328 D18 0.02336 -0.00001 0.00000 -0.00057 -0.00057 0.02279 D19 -0.17678 0.00006 0.00000 0.00133 0.00133 -0.17545 D20 2.97978 0.00006 0.00000 0.00213 0.00213 2.98191 D21 2.94347 0.00006 0.00000 0.00132 0.00132 2.94480 D22 -0.18315 0.00005 0.00000 0.00212 0.00212 -0.18103 D23 0.01361 0.00000 0.00000 0.00171 0.00172 0.01533 D24 3.13944 0.00001 0.00000 0.00087 0.00088 3.14032 D25 -3.12592 -0.00001 0.00000 0.00141 0.00141 -3.12451 D26 -0.00009 0.00000 0.00000 0.00057 0.00057 0.00048 D27 0.27485 0.00082 0.00000 0.17349 0.17349 0.44834 D28 1.12726 0.00009 0.00000 -0.09860 -0.09865 1.02861 D29 -3.08272 0.00013 0.00000 -0.08618 -0.08551 3.11496 D30 -1.00030 0.00008 0.00000 -0.07840 -0.07903 -1.07933 D31 0.01282 -0.00001 0.00000 -0.00280 -0.00279 0.01003 D32 -3.14082 -0.00001 0.00000 -0.00142 -0.00141 3.14096 D33 -3.10595 -0.00001 0.00000 -0.00247 -0.00247 -3.10842 D34 0.02360 -0.00001 0.00000 -0.00109 -0.00110 0.02250 D35 -0.17919 0.00010 0.00000 0.00425 0.00426 -0.17493 D36 -1.96072 -0.00011 0.00000 -0.02799 -0.02806 -1.98879 D37 2.98601 0.00005 0.00000 0.00697 0.00699 2.99299 D38 2.94090 0.00009 0.00000 0.00394 0.00397 2.94486 D39 1.15936 -0.00011 0.00000 -0.02830 -0.02836 1.13100 D40 -0.17709 0.00005 0.00000 0.00667 0.00669 -0.17040 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.304475 0.001800 NO RMS Displacement 0.062016 0.001200 NO Predicted change in Energy=-1.976804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056928 -1.298325 1.576105 2 6 0 -1.564298 0.936902 0.799762 3 6 0 0.044656 -0.074942 2.370731 4 1 0 0.635362 -2.138035 1.957648 5 1 0 0.664599 -0.054479 3.265128 6 16 0 2.697074 -0.814905 -2.388752 7 8 0 2.175116 0.282119 -3.092835 8 8 0 2.252598 -1.912743 -1.634054 9 6 0 -1.384889 -0.224902 -0.111753 10 6 0 -1.862446 -0.243367 -1.366595 11 1 0 -2.401822 0.577943 -1.814495 12 1 0 -1.737283 -1.081040 -2.036365 13 6 0 -2.470875 1.901934 0.575988 14 1 0 -3.139119 1.909526 -0.272085 15 1 0 -2.610112 2.749342 1.229750 16 6 0 -0.710215 0.977082 2.000147 17 1 0 -0.733510 1.898421 2.580885 18 6 0 -0.621740 -1.370158 0.415001 19 1 0 -0.612048 -2.274093 -0.195324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868331 0.000000 3 C 1.458851 2.465868 0.000000 4 H 1.088702 3.954041 2.185389 0.000000 5 H 2.183853 3.468262 1.088436 2.459993 0.000000 6 S 4.787919 5.603101 5.498686 4.989241 6.056035 7 O 5.365028 5.437303 5.875109 5.808215 6.543596 8 O 3.937460 5.349077 4.928572 3.945444 5.475113 9 C 2.465754 1.487560 2.868591 3.467551 3.953829 10 C 3.668299 2.484961 4.199168 4.569398 5.279630 11 H 4.589336 2.768508 4.891587 5.552484 5.967031 12 H 4.039351 3.485058 4.859016 4.764328 5.910050 13 C 4.199009 1.342849 3.668383 5.280060 4.570581 14 H 4.890893 2.138905 4.589010 5.966671 5.553148 15 H 4.859699 2.136248 4.040570 5.911800 4.767378 16 C 2.438401 1.473769 1.346817 3.393573 2.134105 17 H 3.442900 2.187950 2.131635 4.307576 2.497341 18 C 1.346817 2.521702 2.438554 2.133003 3.392477 19 H 2.130168 3.493918 3.442697 2.491953 4.304793 6 7 8 9 10 6 S 0.000000 7 O 1.404148 0.000000 8 O 1.404414 2.636563 0.000000 9 C 4.711183 4.670926 4.289232 0.000000 10 C 4.707513 4.422437 4.448812 1.342770 0.000000 11 H 5.316816 4.761305 5.282016 2.139636 1.079857 12 H 4.456291 4.275652 4.095453 2.135717 1.079793 13 C 6.548175 6.137532 6.461210 2.485112 2.957386 14 H 6.779672 6.232670 6.747985 2.767456 2.731811 15 H 7.345994 6.904371 7.319996 3.485244 4.031912 16 C 5.838088 5.894622 5.507881 2.521918 3.761925 17 H 6.620297 6.577509 6.419308 3.490429 4.630804 18 C 4.379939 4.780934 3.571392 1.473593 2.446036 19 H 4.229734 4.764250 3.225944 2.191678 2.656919 11 12 13 14 15 11 H 0.000000 12 H 1.800850 0.000000 13 C 2.733519 4.032453 0.000000 14 H 2.166967 3.744504 1.079739 0.000000 15 H 3.745101 5.108930 1.079301 1.800180 0.000000 16 C 4.191937 4.645876 2.446120 3.454282 2.709986 17 H 4.883266 5.586031 2.652934 3.731825 2.463994 18 C 3.454625 2.708731 3.761888 4.191134 4.646258 19 H 3.736190 2.465556 4.635662 4.888215 5.590885 16 17 18 19 16 C 0.000000 17 H 1.089342 0.000000 18 C 2.833734 3.922646 0.000000 19 H 3.924266 5.013179 1.090729 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 -1.084736 -1.873818 -0.547100 2 6 0 -2.341645 0.558316 0.308603 3 6 0 -1.949731 -1.855232 0.627500 4 1 0 -0.692766 -2.838249 -0.865698 5 1 0 -2.100653 -2.797402 1.151169 6 16 0 3.230309 -0.025295 0.394977 7 8 0 3.017300 1.271582 0.889314 8 8 0 2.728135 -0.892075 -0.589346 9 6 0 -1.299469 0.573945 -0.752745 10 6 0 -0.813602 1.711078 -1.276091 11 1 0 -1.129650 2.696105 -0.966372 12 1 0 -0.056957 1.733533 -2.046115 13 6 0 -3.102825 1.627054 0.594345 14 1 0 -3.023964 2.572383 0.078622 15 1 0 -3.861666 1.627792 1.361842 16 6 0 -2.532149 -0.710696 1.033387 17 1 0 -3.181968 -0.676994 1.907038 18 6 0 -0.787220 -0.733609 -1.199267 19 1 0 -0.132534 -0.730732 -2.071659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4194680 0.4586741 0.4083543 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 313.7998816709 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012129 -0.003226 0.000146 Ang= -1.44 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) = -0.130684988550E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9996 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 -0.000053124 -0.000183897 0.000017361 2 6 -0.000015373 -0.000020156 -0.000006693 3 6 -0.000010635 0.000075576 0.000087216 4 1 0.000027661 0.000025633 -0.000034777 5 1 0.000003515 0.000018628 -0.000006622 6 16 -0.000138424 0.000824867 0.000365438 7 8 0.000164904 -0.000626307 -0.000048724 8 8 -0.000257459 -0.000362627 -0.000329599 9 6 -0.000047479 -0.000047642 0.000163705 10 6 -0.000073227 -0.000080424 0.000003483 11 1 0.000004498 0.000001208 0.000013178 12 1 -0.000005300 0.000001631 -0.000002784 13 6 0.000067243 0.000084649 -0.000086510 14 1 0.000010636 0.000000907 0.000005742 15 1 0.000008206 -0.000003550 0.000002640 16 6 -0.000163535 0.000040726 0.000032063 17 1 -0.000039894 -0.000025755 0.000043283 18 6 0.000534538 0.000115678 -0.000073232 19 1 -0.000016751 0.000160854 -0.000145169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824867 RMS 0.000190268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910487 RMS 0.000171671 Search for a saddle point. Step number 27 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 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00018 0.00005 0.00263 0.00688 0.00977 Eigenvalues --- 0.01310 0.01671 0.01836 0.01944 0.01958 Eigenvalues --- 0.02168 0.02314 0.02554 0.02796 0.03992 Eigenvalues --- 0.04414 0.04470 0.06857 0.07272 0.08538 Eigenvalues --- 0.08595 0.08696 0.10192 0.10636 0.10752 Eigenvalues --- 0.10836 0.11135 0.12268 0.14628 0.14853 Eigenvalues --- 0.15617 0.17665 0.24361 0.26074 0.26490 Eigenvalues --- 0.26885 0.26954 0.27200 0.27967 0.27988 Eigenvalues --- 0.28129 0.36838 0.37711 0.38902 0.43245 Eigenvalues --- 0.50240 0.54950 0.61459 0.69569 0.75318 Eigenvalues --- 0.76836 Eigenvectors required to have negative eigenvalues: D30 D28 D29 R11 A11 1 0.49179 0.48771 0.46357 0.45381 -0.15639 D27 D39 D36 A24 D11 1 -0.14029 -0.10295 -0.10210 0.08718 0.05497 RFO step: Lambda0=4.293088395D-05 Lambda=-5.44771443D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.08852424 RMS(Int)= 0.01885995 Iteration 2 RMS(Cart)= 0.02509357 RMS(Int)= 0.00148218 Iteration 3 RMS(Cart)= 0.00235697 RMS(Int)= 0.00026453 Iteration 4 RMS(Cart)= 0.00001355 RMS(Int)= 0.00026427 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75683 0.00019 0.00000 -0.00024 -0.00023 2.75660 R2 2.05735 -0.00002 0.00000 0.00013 0.00013 2.05748 R3 2.54511 0.00003 0.00000 -0.00026 -0.00024 2.54487 R4 2.81108 -0.00001 0.00000 -0.00028 -0.00028 2.81080 R5 2.53762 0.00001 0.00000 0.00030 0.00030 2.53792 R6 2.78502 -0.00004 0.00000 -0.00008 -0.00010 2.78492 R7 2.05685 0.00000 0.00000 0.00012 0.00012 2.05697 R8 2.54512 0.00009 0.00000 0.00024 0.00023 2.54535 R9 2.65346 -0.00049 0.00000 0.00187 0.00187 2.65533 R10 2.65396 0.00019 0.00000 0.00157 0.00157 2.65552 R11 9.03466 -0.00018 0.00000 0.25755 0.25755 9.29221 R12 2.53747 0.00001 0.00000 0.00026 0.00026 2.53773 R13 2.78469 -0.00004 0.00000 -0.00031 -0.00031 2.78438 R14 2.04063 -0.00001 0.00000 -0.00004 -0.00004 2.04060 R15 2.04051 0.00000 0.00000 0.00075 0.00075 2.04127 R16 2.04041 -0.00001 0.00000 0.00008 0.00008 2.04049 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03959 R18 2.05856 0.00000 0.00000 0.00015 0.00015 2.05871 R19 2.06118 -0.00005 0.00000 0.00073 0.00073 2.06191 A1 2.04922 0.00004 0.00000 0.00052 0.00052 2.04974 A2 2.10607 -0.00006 0.00000 -0.00061 -0.00059 2.10547 A3 2.12789 0.00002 0.00000 0.00008 0.00008 2.12797 A4 2.14193 0.00001 0.00000 0.00041 0.00042 2.14235 A5 2.03811 -0.00001 0.00000 0.00094 0.00091 2.03903 A6 2.10294 0.00000 0.00000 -0.00130 -0.00129 2.10165 A7 2.04717 0.00000 0.00000 0.00002 0.00002 2.04720 A8 2.10584 0.00002 0.00000 0.00015 0.00014 2.10598 A9 2.13017 -0.00003 0.00000 -0.00017 -0.00016 2.13000 A10 2.43802 -0.00050 0.00000 -0.01353 -0.01353 2.42449 A11 1.13685 -0.00091 0.00000 -0.08693 -0.08693 1.04993 A12 2.14180 -0.00002 0.00000 0.00038 0.00040 2.14220 A13 2.03803 0.00011 0.00000 0.00077 0.00074 2.03877 A14 2.10314 -0.00009 0.00000 -0.00115 -0.00114 2.10200 A15 2.15892 -0.00002 0.00000 0.00079 0.00079 2.15971 A16 2.15209 0.00002 0.00000 -0.00035 -0.00035 2.15174 A17 1.97214 0.00000 0.00000 -0.00043 -0.00043 1.97170 A18 2.15767 0.00000 0.00000 0.00019 0.00019 2.15787 A19 2.15363 -0.00001 0.00000 0.00009 0.00009 2.15372 A20 1.97186 0.00001 0.00000 -0.00029 -0.00029 1.97158 A21 2.12661 -0.00002 0.00000 0.00103 0.00099 2.12760 A22 2.03184 0.00002 0.00000 -0.00029 -0.00027 2.03157 A23 2.12463 0.00000 0.00000 -0.00074 -0.00072 2.12391 A24 1.89581 0.00015 0.00000 -0.01592 -0.01643 1.87938 A25 2.12667 -0.00002 0.00000 0.00165 0.00159 2.12826 A26 2.12013 0.00017 0.00000 -0.00133 -0.00212 2.11801 A27 1.34087 0.00014 0.00000 0.08807 0.08793 1.42881 A28 1.44109 -0.00027 0.00000 -0.07064 -0.07092 1.37017 A29 2.03607 -0.00015 0.00000 -0.00030 0.00055 2.03662 D1 0.06519 0.00002 0.00000 -0.00674 -0.00678 0.05841 D2 -3.07473 0.00002 0.00000 -0.00582 -0.00590 -3.08063 D3 -3.07230 -0.00001 0.00000 -0.00736 -0.00735 -3.07965 D4 0.07097 -0.00001 0.00000 -0.00643 -0.00647 0.06450 D5 1.51172 0.00022 0.00000 0.09850 0.09826 1.60998 D6 0.01479 -0.00004 0.00000 0.00072 0.00069 0.01548 D7 3.12879 0.00004 0.00000 0.00125 0.00125 3.13004 D8 -1.62558 0.00018 0.00000 0.09785 0.09766 -1.52792 D9 -3.12251 -0.00007 0.00000 0.00008 0.00010 -3.12241 D10 -0.00851 0.00001 0.00000 0.00060 0.00066 -0.00785 D11 0.29071 -0.00010 0.00000 -0.02184 -0.02189 0.26882 D12 -2.87322 -0.00009 0.00000 -0.02177 -0.02179 -2.89501 D13 -2.87275 -0.00011 0.00000 -0.01928 -0.01937 -2.89212 D14 0.24651 -0.00010 0.00000 -0.01921 -0.01928 0.22723 D15 0.00566 -0.00001 0.00000 0.00115 0.00112 0.00678 D16 -3.14145 0.00000 0.00000 0.00011 0.00009 -3.14137 D17 -3.11328 0.00000 0.00000 -0.00153 -0.00151 -3.11479 D18 0.02279 0.00001 0.00000 -0.00257 -0.00255 0.02025 D19 -0.17545 0.00008 0.00000 0.01448 0.01450 -0.16095 D20 2.98191 0.00006 0.00000 0.01413 0.01416 2.99607 D21 2.94480 0.00007 0.00000 0.01700 0.01698 2.96177 D22 -0.18103 0.00006 0.00000 0.01665 0.01664 -0.16439 D23 0.01533 -0.00001 0.00000 -0.00168 -0.00164 0.01369 D24 3.14032 0.00000 0.00000 -0.00131 -0.00128 3.13904 D25 -3.12451 -0.00001 0.00000 -0.00071 -0.00072 -3.12523 D26 0.00048 0.00000 0.00000 -0.00034 -0.00036 0.00012 D27 0.44834 0.00083 0.00000 0.30988 0.30988 0.75822 D28 1.02861 0.00014 0.00000 -0.25523 -0.25465 0.77396 D29 3.11496 0.00014 0.00000 -0.22982 -0.22880 2.88616 D30 -1.07933 0.00003 0.00000 -0.23083 -0.23242 -1.31175 D31 0.01003 0.00001 0.00000 -0.00373 -0.00372 0.00631 D32 3.14096 0.00001 0.00000 -0.00285 -0.00284 3.13812 D33 -3.10842 -0.00001 0.00000 -0.00383 -0.00384 -3.11226 D34 0.02250 -0.00001 0.00000 -0.00295 -0.00296 0.01954 D35 -0.17493 0.00009 0.00000 0.01217 0.01226 -0.16267 D36 -1.98879 -0.00017 0.00000 -0.02015 -0.02058 -2.00937 D37 2.99299 0.00001 0.00000 0.01168 0.01176 3.00476 D38 2.94486 0.00011 0.00000 0.01225 0.01237 2.95723 D39 1.13100 -0.00015 0.00000 -0.02007 -0.02047 1.11053 D40 -0.17040 0.00002 0.00000 0.01177 0.01188 -0.15853 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.386461 0.001800 NO RMS Displacement 0.094141 0.001200 NO Predicted change in Energy=-2.959792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073136 -1.276907 1.529701 2 6 0 -1.599220 0.944490 0.819650 3 6 0 0.049936 -0.069584 2.348068 4 1 0 0.676873 -2.111149 1.883201 5 1 0 0.681821 -0.055023 3.234264 6 16 0 2.823304 -0.807104 -2.280791 7 8 0 2.351294 0.077613 -3.265115 8 8 0 2.387744 -1.947811 -1.585248 9 6 0 -1.425323 -0.203856 -0.109575 10 6 0 -1.938330 -0.218070 -1.350551 11 1 0 -2.508048 0.595961 -1.773429 12 1 0 -1.814866 -1.045705 -2.033625 13 6 0 -2.512684 1.908574 0.620161 14 1 0 -3.191880 1.924581 -0.219103 15 1 0 -2.647730 2.746278 1.287177 16 6 0 -0.729570 0.975242 2.009017 17 1 0 -0.761619 1.883883 2.609171 18 6 0 -0.627145 -1.340983 0.381195 19 1 0 -0.609716 -2.234152 -0.245282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869766 0.000000 3 C 1.458729 2.466602 0.000000 4 H 1.088770 3.955840 2.185667 0.000000 5 H 2.183811 3.468795 1.088501 2.460295 0.000000 6 S 4.722710 5.677987 5.446268 4.862769 5.963841 7 O 5.478594 5.748334 6.068422 5.839480 6.711681 8 O 3.938329 5.481316 4.946115 3.870904 5.451652 9 C 2.466586 1.487413 2.869569 3.468162 3.955182 10 C 3.669194 2.485219 4.201789 4.569484 5.283210 11 H 4.591385 2.769747 4.896219 5.553657 5.972942 12 H 4.039221 3.485478 4.861021 4.762925 5.913168 13 C 4.202501 1.343007 3.669576 5.284573 4.571008 14 H 4.895730 2.139194 4.590907 5.972776 5.554290 15 H 4.862915 2.136444 4.041282 5.916318 4.767005 16 C 2.438495 1.473714 1.346939 3.394072 2.134175 17 H 3.442770 2.187789 2.131391 4.307734 2.496721 18 C 1.346687 2.522015 2.437926 2.132989 3.392210 19 H 2.129125 3.495277 3.441796 2.490157 4.303942 6 7 8 9 10 6 S 0.000000 7 O 1.405138 0.000000 8 O 1.405242 2.631658 0.000000 9 C 4.809253 4.929452 4.445050 0.000000 10 C 4.887276 4.706789 4.664977 1.342908 0.000000 11 H 5.536183 5.109503 5.520414 2.140189 1.079838 12 H 4.650875 4.487237 4.321663 2.135983 1.080191 13 C 6.653059 6.488919 6.614358 2.485403 2.955707 14 H 6.920628 6.589102 6.927769 2.768206 2.728098 15 H 7.435666 7.268795 7.459309 3.485467 4.030908 16 C 5.848258 6.173648 5.583962 2.522455 3.764545 17 H 6.633612 6.889128 6.495654 3.491523 4.634896 18 C 4.390535 4.917224 3.650301 1.473432 2.445216 19 H 4.238560 4.819879 3.295796 2.192199 2.655451 11 12 13 14 15 11 H 0.000000 12 H 1.800908 0.000000 13 C 2.729881 4.032033 0.000000 14 H 2.156105 3.743162 1.079781 0.000000 15 H 3.743085 5.108867 1.079303 1.800046 0.000000 16 C 4.196872 4.648124 2.445307 3.453800 2.708682 17 H 4.890393 5.589935 2.650094 3.729204 2.459432 18 C 3.454265 2.707254 3.764569 4.195489 4.648576 19 H 3.734760 2.462309 4.640308 4.895234 5.595231 16 17 18 19 16 C 0.000000 17 H 1.089421 0.000000 18 C 2.832877 3.921953 0.000000 19 H 3.923830 5.012902 1.091114 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 -1.019473 -1.812470 -0.624827 2 6 0 -2.418308 0.497968 0.345067 3 6 0 -1.889186 -1.903088 0.542768 4 1 0 -0.566161 -2.734312 -0.985568 5 1 0 -1.988304 -2.877866 1.016919 6 16 0 3.232116 -0.052862 0.439017 7 8 0 3.255067 1.306014 0.795864 8 8 0 2.802139 -0.860783 -0.627326 9 6 0 -1.386290 0.624888 -0.718524 10 6 0 -0.978830 1.811575 -1.197220 11 1 0 -1.358287 2.760880 -0.849538 12 1 0 -0.228029 1.914114 -1.967024 13 6 0 -3.229866 1.509449 0.694276 14 1 0 -3.203147 2.484755 0.231681 15 1 0 -3.981883 1.429088 1.464281 16 6 0 -2.538795 -0.815968 1.001488 17 1 0 -3.194099 -0.865094 1.870397 18 6 0 -0.791984 -0.626379 -1.220650 19 1 0 -0.135207 -0.543468 -2.088002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4290886 0.4399093 0.3927437 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 312.1483017455 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.025027 -0.004289 -0.007702 Ang= -3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133459093221E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9996 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 -0.000067452 0.000025662 0.000126105 2 6 -0.000080247 0.000084425 0.000031197 3 6 -0.000068422 0.000181064 0.000110427 4 1 0.000030572 -0.000021372 -0.000003686 5 1 -0.000003009 0.000022360 -0.000003532 6 16 -0.000532419 0.000725696 0.000082003 7 8 0.000314342 -0.000597882 0.000224536 8 8 -0.000054091 -0.000272271 -0.000249311 9 6 -0.000031152 -0.000074514 0.000060800 10 6 0.000063017 -0.000113886 -0.000018648 11 1 -0.000000818 -0.000005912 0.000031462 12 1 -0.000094551 0.000048957 0.000052567 13 6 0.000070356 -0.000030228 -0.000090627 14 1 0.000003757 -0.000004358 -0.000008090 15 1 0.000011345 0.000019131 0.000017164 16 6 -0.000045519 -0.000090201 0.000082841 17 1 -0.000027737 -0.000012288 0.000049402 18 6 0.000711310 -0.000122927 -0.000384197 19 1 -0.000199282 0.000238544 -0.000110412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725696 RMS 0.000205430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102822 RMS 0.000177291 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00018 0.00024 0.00263 0.00689 0.00977 Eigenvalues --- 0.01309 0.01672 0.01837 0.01944 0.01959 Eigenvalues --- 0.02170 0.02314 0.02558 0.02797 0.03992 Eigenvalues --- 0.04414 0.04470 0.06866 0.07288 0.08538 Eigenvalues --- 0.08598 0.08723 0.10193 0.10636 0.10752 Eigenvalues --- 0.10835 0.11135 0.12330 0.14660 0.14854 Eigenvalues --- 0.15634 0.17669 0.24362 0.26078 0.26490 Eigenvalues --- 0.26885 0.26954 0.27205 0.27967 0.27988 Eigenvalues --- 0.28129 0.36855 0.37724 0.38908 0.43265 Eigenvalues --- 0.50242 0.54951 0.61461 0.69578 0.75322 Eigenvalues --- 0.76837 Eigenvectors required to have negative eigenvalues: R11 D30 D28 D29 A11 1 -0.55317 -0.45974 -0.44451 -0.43166 0.17871 D39 D36 A24 D27 A28 1 0.11176 0.11016 -0.08677 0.07949 0.05964 RFO step: Lambda0=6.271283055D-05 Lambda=-3.53242049D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10817138 RMS(Int)= 0.04677569 Iteration 2 RMS(Cart)= 0.07018297 RMS(Int)= 0.00868638 Iteration 3 RMS(Cart)= 0.01485735 RMS(Int)= 0.00061536 Iteration 4 RMS(Cart)= 0.00047234 RMS(Int)= 0.00047232 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00047232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75660 0.00022 0.00000 -0.00016 -0.00010 2.75650 R2 2.05748 0.00003 0.00000 0.00082 0.00082 2.05830 R3 2.54487 0.00020 0.00000 -0.00043 -0.00043 2.54444 R4 2.81080 0.00004 0.00000 -0.00003 -0.00007 2.81073 R5 2.53792 -0.00006 0.00000 0.00024 0.00024 2.53816 R6 2.78492 0.00001 0.00000 0.00002 0.00002 2.78493 R7 2.05697 0.00000 0.00000 0.00022 0.00022 2.05719 R8 2.54535 -0.00006 0.00000 0.00000 0.00006 2.54540 R9 2.65533 -0.00060 0.00000 0.00208 0.00208 2.65741 R10 2.65552 0.00011 0.00000 0.00239 0.00239 2.65791 R11 9.29221 -0.00025 0.00000 0.14858 0.14858 9.44079 R12 2.53773 -0.00005 0.00000 0.00025 0.00025 2.53798 R13 2.78438 -0.00007 0.00000 -0.00035 -0.00042 2.78396 R14 2.04060 -0.00002 0.00000 0.00019 0.00019 2.04079 R15 2.04127 -0.00008 0.00000 0.00019 0.00019 2.04146 R16 2.04049 0.00000 0.00000 0.00026 0.00026 2.04075 R17 2.03959 0.00002 0.00000 0.00027 0.00027 2.03986 R18 2.05871 0.00002 0.00000 0.00049 0.00049 2.05920 R19 2.06191 -0.00014 0.00000 -0.00025 -0.00025 2.06165 A1 2.04974 0.00000 0.00000 0.00024 0.00033 2.05006 A2 2.10547 0.00001 0.00000 -0.00020 -0.00037 2.10510 A3 2.12797 -0.00001 0.00000 -0.00003 0.00005 2.12802 A4 2.14235 -0.00008 0.00000 -0.00018 -0.00007 2.14228 A5 2.03903 0.00003 0.00000 0.00212 0.00188 2.04091 A6 2.10165 0.00005 0.00000 -0.00183 -0.00173 2.09992 A7 2.04720 0.00002 0.00000 -0.00005 -0.00001 2.04719 A8 2.10598 0.00001 0.00000 0.00018 0.00009 2.10608 A9 2.13000 -0.00003 0.00000 -0.00014 -0.00010 2.12991 A10 2.42449 -0.00043 0.00000 -0.02079 -0.02079 2.40370 A11 1.04993 -0.00110 0.00000 -0.08071 -0.08071 0.96921 A12 2.14220 -0.00006 0.00000 -0.00037 -0.00018 2.14202 A13 2.03877 0.00011 0.00000 0.00232 0.00194 2.04071 A14 2.10200 -0.00004 0.00000 -0.00190 -0.00171 2.10028 A15 2.15971 -0.00006 0.00000 0.00012 0.00012 2.15982 A16 2.15174 0.00007 0.00000 0.00119 0.00119 2.15293 A17 1.97170 -0.00001 0.00000 -0.00128 -0.00128 1.97042 A18 2.15787 0.00000 0.00000 0.00027 0.00027 2.15814 A19 2.15372 -0.00001 0.00000 0.00000 0.00000 2.15372 A20 1.97158 0.00001 0.00000 -0.00027 -0.00027 1.97130 A21 2.12760 -0.00002 0.00000 0.00223 0.00207 2.12967 A22 2.03157 0.00003 0.00000 -0.00067 -0.00059 2.03098 A23 2.12391 -0.00001 0.00000 -0.00151 -0.00143 2.12247 A24 1.87938 0.00015 0.00000 -0.04045 -0.04146 1.83792 A25 2.12826 -0.00012 0.00000 0.00201 0.00212 2.13038 A26 2.11801 0.00031 0.00000 -0.00016 -0.00160 2.11641 A27 1.42881 0.00013 0.00000 0.12069 0.12087 1.54967 A28 1.37017 -0.00021 0.00000 -0.07390 -0.07386 1.29631 A29 2.03662 -0.00018 0.00000 -0.00163 -0.00035 2.03627 D1 0.05841 0.00003 0.00000 -0.01447 -0.01457 0.04384 D2 -3.08063 0.00003 0.00000 -0.01106 -0.01128 -3.09191 D3 -3.07965 -0.00001 0.00000 -0.01773 -0.01771 -3.09736 D4 0.06450 0.00000 0.00000 -0.01432 -0.01442 0.05008 D5 1.60998 0.00017 0.00000 0.12891 0.12830 1.73828 D6 0.01548 -0.00004 0.00000 0.00596 0.00590 0.02138 D7 3.13004 0.00009 0.00000 0.01572 0.01569 -3.13745 D8 -1.52792 0.00013 0.00000 0.12550 0.12502 -1.40290 D9 -3.12241 -0.00008 0.00000 0.00255 0.00262 -3.11980 D10 -0.00785 0.00005 0.00000 0.01231 0.01241 0.00456 D11 0.26882 -0.00010 0.00000 -0.05480 -0.05494 0.21387 D12 -2.89501 -0.00006 0.00000 -0.05240 -0.05248 -2.94750 D13 -2.89212 -0.00012 0.00000 -0.04842 -0.04868 -2.94080 D14 0.22723 -0.00008 0.00000 -0.04603 -0.04622 0.18101 D15 0.00678 -0.00001 0.00000 0.00153 0.00146 0.00825 D16 -3.14137 0.00000 0.00000 0.00106 0.00100 -3.14037 D17 -3.11479 0.00001 0.00000 -0.00511 -0.00505 -3.11983 D18 0.02025 0.00002 0.00000 -0.00558 -0.00551 0.01473 D19 -0.16095 0.00006 0.00000 0.04006 0.04011 -0.12084 D20 2.99607 0.00006 0.00000 0.03650 0.03657 3.03264 D21 2.96177 0.00004 0.00000 0.04630 0.04623 3.00801 D22 -0.16439 0.00004 0.00000 0.04273 0.04269 -0.12170 D23 0.01369 -0.00001 0.00000 -0.00995 -0.00985 0.00383 D24 3.13904 0.00000 0.00000 -0.00619 -0.00612 3.13292 D25 -3.12523 0.00000 0.00000 -0.00638 -0.00640 -3.13163 D26 0.00012 0.00000 0.00000 -0.00262 -0.00267 -0.00254 D27 0.75822 0.00055 0.00000 0.39628 0.39628 1.15450 D28 0.77396 0.00018 0.00000 -0.42947 -0.42764 0.34631 D29 2.88616 0.00010 0.00000 -0.39385 -0.39302 2.49314 D30 -1.31175 -0.00008 0.00000 -0.41289 -0.41554 -1.72729 D31 0.00631 0.00001 0.00000 -0.00344 -0.00341 0.00290 D32 3.13812 0.00009 0.00000 0.00066 0.00069 3.13881 D33 -3.11226 -0.00003 0.00000 -0.00597 -0.00600 -3.11826 D34 0.01954 0.00005 0.00000 -0.00187 -0.00190 0.01765 D35 -0.16267 0.00009 0.00000 0.02463 0.02485 -0.13782 D36 -2.00937 -0.00016 0.00000 -0.00106 -0.00216 -2.01153 D37 3.00476 -0.00004 0.00000 0.01528 0.01551 3.02026 D38 2.95723 0.00013 0.00000 0.02698 0.02727 2.98450 D39 1.11053 -0.00012 0.00000 0.00130 0.00025 1.11079 D40 -0.15853 -0.00001 0.00000 0.01764 0.01792 -0.14060 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.724422 0.001800 NO RMS Displacement 0.151783 0.001200 NO Predicted change in Energy=-2.273225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087478 -1.267917 1.437561 2 6 0 -1.631446 0.952197 0.831534 3 6 0 0.067946 -0.084675 2.290377 4 1 0 0.722582 -2.097850 1.744514 5 1 0 0.721842 -0.085761 3.160728 6 16 0 2.894076 -0.707141 -2.134337 7 8 0 2.500748 -0.260687 -3.408496 8 8 0 2.771092 -1.872237 -1.356079 9 6 0 -1.495637 -0.186333 -0.115877 10 6 0 -2.080794 -0.198868 -1.324676 11 1 0 -2.688986 0.608322 -1.705224 12 1 0 -1.986916 -1.018999 -2.021528 13 6 0 -2.529009 1.936623 0.660376 14 1 0 -3.222607 1.976985 -0.166377 15 1 0 -2.635914 2.768102 1.340390 16 6 0 -0.737298 0.956154 2.003003 17 1 0 -0.770021 1.844099 2.633786 18 6 0 -0.656402 -1.317360 0.316335 19 1 0 -0.652758 -2.198373 -0.327125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872433 0.000000 3 C 1.458677 2.468048 0.000000 4 H 1.089204 3.959516 2.186181 0.000000 5 H 2.183854 3.469937 1.088619 2.460522 0.000000 6 S 4.577107 5.659517 5.287018 4.657782 5.756945 7 O 5.506601 6.043506 6.198924 5.752439 6.808069 8 O 3.920639 5.669692 4.878423 3.723032 5.271856 9 C 2.467640 1.487374 2.871443 3.469215 3.957710 10 C 3.670724 2.485177 4.206986 4.570008 5.290218 11 H 4.594140 2.769798 4.903646 5.555435 5.982723 12 H 4.041085 3.485962 4.867026 4.763232 5.921493 13 C 4.209406 1.343134 3.672427 5.293880 4.572726 14 H 4.904964 2.139582 4.594978 5.985006 5.557267 15 H 4.869882 2.136680 4.043720 5.926238 4.767880 16 C 2.438539 1.473722 1.346970 3.394850 2.134245 17 H 3.442514 2.187614 2.130795 4.307857 2.495532 18 C 1.346458 2.523297 2.437424 2.133180 3.392192 19 H 2.127865 3.496628 3.440704 2.488644 4.303228 6 7 8 9 10 6 S 0.000000 7 O 1.406239 0.000000 8 O 1.406506 2.623470 0.000000 9 C 4.859526 5.178606 4.752405 0.000000 10 C 5.065888 5.033553 5.132440 1.343041 0.000000 11 H 5.751970 5.530792 6.007290 2.140463 1.079940 12 H 4.892245 4.757925 4.879496 2.136865 1.080292 13 C 6.649041 6.832448 6.831147 2.485431 2.949856 14 H 6.963562 6.948043 7.221933 2.768559 2.716566 15 H 7.398096 7.623042 7.618359 3.485632 4.026617 16 C 5.750740 6.422614 5.620678 2.523888 3.769948 17 H 6.532184 7.185905 6.501512 3.494255 4.643410 18 C 4.357069 4.995851 3.853904 1.473209 2.443937 19 H 4.250861 4.816023 3.589967 2.191661 2.651870 11 12 13 14 15 11 H 0.000000 12 H 1.800312 0.000000 13 C 2.717727 4.027676 0.000000 14 H 2.127448 3.734225 1.079921 0.000000 15 H 3.734063 5.105470 1.079446 1.800117 0.000000 16 C 4.204881 4.653991 2.444216 3.453269 2.706834 17 H 4.902711 5.599117 2.645173 3.724748 2.451165 18 C 3.453454 2.706454 3.770070 4.203704 4.653832 19 H 3.731343 2.458029 4.646899 4.905464 5.601730 16 17 18 19 16 C 0.000000 17 H 1.089681 0.000000 18 C 2.832006 3.921519 0.000000 19 H 3.922714 5.012217 1.090980 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 -0.896392 -1.695475 -0.774969 2 6 0 -2.482091 0.392311 0.398735 3 6 0 -1.747481 -1.963790 0.378892 4 1 0 -0.356276 -2.536810 -1.207168 5 1 0 -1.759014 -2.981652 0.764788 6 16 0 3.162457 -0.006594 0.499133 7 8 0 3.480668 1.361086 0.574633 8 8 0 2.947059 -0.971236 -0.501532 9 6 0 -1.500175 0.695136 -0.676635 10 6 0 -1.234779 1.946335 -1.086299 11 1 0 -1.704956 2.825775 -0.671823 12 1 0 -0.522056 2.177950 -1.864380 13 6 0 -3.345046 1.305847 0.872834 14 1 0 -3.400363 2.321596 0.510309 15 1 0 -4.061068 1.098000 1.653421 16 6 0 -2.488512 -0.982686 0.929015 17 1 0 -3.135545 -1.167840 1.786027 18 6 0 -0.792193 -0.449755 -1.275241 19 1 0 -0.161821 -0.237857 -2.140093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4324578 0.4279013 0.3808166 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 310.6325492984 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999316 -0.033952 -0.004162 -0.014073 Ang= -4.24 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) = -0.135407112811E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9996 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 -0.000065206 0.000205496 0.000371932 2 6 0.000091100 0.000017918 0.000124409 3 6 -0.000112713 0.000158787 0.000058586 4 1 0.000065433 -0.000048467 0.000039640 5 1 0.000011943 0.000005207 0.000020021 6 16 -0.000676949 -0.000192049 -0.000315667 7 8 0.000305816 0.000020236 0.000374347 8 8 0.000143596 0.000088012 0.000089624 9 6 -0.000025763 -0.000134229 0.000056674 10 6 0.000021052 -0.000144279 -0.000217875 11 1 -0.000001613 -0.000021631 0.000038190 12 1 -0.000089846 0.000084220 0.000141130 13 6 -0.000053844 -0.000005867 0.000002970 14 1 -0.000001614 0.000013898 -0.000011147 15 1 0.000002064 0.000013441 0.000010743 16 6 0.000097123 -0.000059140 -0.000036951 17 1 0.000011517 0.000005250 0.000019643 18 6 0.000471319 -0.000343349 -0.000609141 19 1 -0.000193414 0.000336548 -0.000157127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676949 RMS 0.000194520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904473 RMS 0.000149120 Search for a saddle point. Step number 29 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 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00024 0.00043 0.00263 0.00689 0.00977 Eigenvalues --- 0.01308 0.01672 0.01838 0.01945 0.01959 Eigenvalues --- 0.02172 0.02314 0.02563 0.02798 0.03984 Eigenvalues --- 0.04414 0.04470 0.06873 0.07304 0.08538 Eigenvalues --- 0.08599 0.08747 0.10191 0.10634 0.10750 Eigenvalues --- 0.10833 0.11133 0.12392 0.14729 0.14857 Eigenvalues --- 0.15677 0.17673 0.24356 0.26087 0.26490 Eigenvalues --- 0.26885 0.26955 0.27215 0.27967 0.27985 Eigenvalues --- 0.28129 0.36877 0.37744 0.38921 0.43307 Eigenvalues --- 0.50242 0.54950 0.61453 0.69591 0.75331 Eigenvalues --- 0.76840 Eigenvectors required to have negative eigenvalues: R11 D30 D28 D29 A11 1 -0.57958 -0.44914 -0.42754 -0.42406 0.17879 D39 D36 A24 D27 D11 1 0.11374 0.11080 -0.08503 0.06351 -0.06179 RFO step: Lambda0=5.673463130D-08 Lambda=-5.56024593D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04043632 RMS(Int)= 0.00186151 Iteration 2 RMS(Cart)= 0.00195740 RMS(Int)= 0.00007774 Iteration 3 RMS(Cart)= 0.00001020 RMS(Int)= 0.00007710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75650 0.00010 0.00000 0.00005 0.00006 2.75656 R2 2.05830 0.00009 0.00000 0.00052 0.00052 2.05882 R3 2.54444 0.00043 0.00000 0.00047 0.00050 2.54494 R4 2.81073 0.00014 0.00000 0.00036 0.00036 2.81109 R5 2.53816 0.00005 0.00000 0.00001 0.00001 2.53816 R6 2.78493 -0.00003 0.00000 -0.00034 -0.00036 2.78457 R7 2.05719 0.00002 0.00000 0.00012 0.00012 2.05731 R8 2.54540 -0.00016 0.00000 -0.00063 -0.00065 2.54476 R9 2.65741 -0.00032 0.00000 -0.00054 -0.00054 2.65687 R10 2.65791 -0.00004 0.00000 -0.00039 -0.00039 2.65752 R11 9.44079 -0.00027 0.00000 0.13619 0.13619 9.57698 R12 2.53798 0.00007 0.00000 0.00007 0.00007 2.53805 R13 2.78396 -0.00009 0.00000 0.00038 0.00040 2.78436 R14 2.04079 -0.00003 0.00000 -0.00003 -0.00003 2.04076 R15 2.04146 -0.00016 0.00000 -0.00063 -0.00063 2.04083 R16 2.04075 0.00001 0.00000 0.00008 0.00008 2.04083 R17 2.03986 0.00002 0.00000 0.00019 0.00019 2.04005 R18 2.05920 0.00002 0.00000 0.00018 0.00018 2.05937 R19 2.06165 -0.00018 0.00000 -0.00070 -0.00070 2.06095 A1 2.05006 -0.00005 0.00000 -0.00080 -0.00082 2.04924 A2 2.10510 0.00005 0.00000 0.00117 0.00122 2.10632 A3 2.12802 0.00000 0.00000 -0.00037 -0.00039 2.12763 A4 2.14228 -0.00004 0.00000 -0.00050 -0.00049 2.14179 A5 2.04091 0.00008 0.00000 0.00068 0.00067 2.04157 A6 2.09992 -0.00005 0.00000 -0.00019 -0.00018 2.09975 A7 2.04719 0.00001 0.00000 -0.00013 -0.00013 2.04706 A8 2.10608 0.00000 0.00000 0.00005 0.00006 2.10613 A9 2.12991 -0.00001 0.00000 0.00007 0.00007 2.12998 A10 2.40370 0.00047 0.00000 0.00240 0.00240 2.40610 A11 0.96921 -0.00090 0.00000 -0.06506 -0.06506 0.90415 A12 2.14202 0.00003 0.00000 -0.00056 -0.00058 2.14144 A13 2.04071 0.00003 0.00000 0.00135 0.00137 2.04208 A14 2.10028 -0.00006 0.00000 -0.00073 -0.00075 2.09953 A15 2.15982 -0.00003 0.00000 -0.00045 -0.00045 2.15937 A16 2.15293 0.00002 0.00000 0.00037 0.00036 2.15329 A17 1.97042 0.00001 0.00000 0.00010 0.00010 1.97052 A18 2.15814 0.00001 0.00000 0.00015 0.00015 2.15829 A19 2.15372 -0.00001 0.00000 -0.00014 -0.00014 2.15359 A20 1.97130 0.00000 0.00000 -0.00001 -0.00001 1.97129 A21 2.12967 0.00000 0.00000 0.00015 0.00012 2.12979 A22 2.03098 0.00002 0.00000 0.00003 0.00004 2.03102 A23 2.12247 -0.00002 0.00000 -0.00017 -0.00015 2.12232 A24 1.83792 -0.00001 0.00000 0.00108 0.00099 1.83891 A25 2.13038 -0.00016 0.00000 -0.00130 -0.00142 2.12897 A26 2.11641 0.00036 0.00000 0.00341 0.00326 2.11968 A27 1.54967 0.00017 0.00000 0.04157 0.04148 1.59115 A28 1.29631 -0.00011 0.00000 -0.04165 -0.04157 1.25474 A29 2.03627 -0.00020 0.00000 -0.00205 -0.00180 2.03446 D1 0.04384 0.00001 0.00000 -0.00403 -0.00403 0.03980 D2 -3.09191 0.00000 0.00000 -0.00408 -0.00410 -3.09600 D3 -3.09736 0.00002 0.00000 -0.00375 -0.00374 -3.10110 D4 0.05008 0.00002 0.00000 -0.00380 -0.00381 0.04628 D5 1.73828 0.00006 0.00000 0.05028 0.05025 1.78853 D6 0.02138 -0.00008 0.00000 -0.00136 -0.00136 0.02002 D7 -3.13745 -0.00001 0.00000 0.00222 0.00220 -3.13525 D8 -1.40290 0.00008 0.00000 0.05057 0.05055 -1.35235 D9 -3.11980 -0.00007 0.00000 -0.00106 -0.00106 -3.12085 D10 0.00456 0.00001 0.00000 0.00251 0.00250 0.00706 D11 0.21387 -0.00002 0.00000 -0.01675 -0.01677 0.19711 D12 -2.94750 0.00000 0.00000 -0.01401 -0.01401 -2.96151 D13 -2.94080 -0.00004 0.00000 -0.01673 -0.01675 -2.95755 D14 0.18101 -0.00001 0.00000 -0.01398 -0.01400 0.16702 D15 0.00825 -0.00002 0.00000 -0.00098 -0.00098 0.00727 D16 -3.14037 0.00000 0.00000 -0.00051 -0.00052 -3.14089 D17 -3.11983 0.00000 0.00000 -0.00101 -0.00100 -3.12084 D18 0.01473 0.00001 0.00000 -0.00054 -0.00054 0.01420 D19 -0.12084 -0.00004 0.00000 0.00982 0.00983 -0.11101 D20 3.03264 0.00000 0.00000 0.00871 0.00872 3.04136 D21 3.00801 -0.00005 0.00000 0.00984 0.00984 3.01784 D22 -0.12170 -0.00001 0.00000 0.00873 0.00873 -0.11297 D23 0.00383 0.00004 0.00000 -0.00076 -0.00076 0.00308 D24 3.13292 0.00000 0.00000 0.00041 0.00041 3.13333 D25 -3.13163 0.00004 0.00000 -0.00082 -0.00082 -3.13245 D26 -0.00254 -0.00001 0.00000 0.00035 0.00035 -0.00219 D27 1.15450 0.00010 0.00000 0.11993 0.11993 1.27443 D28 0.34631 0.00018 0.00000 -0.07966 -0.07972 0.26660 D29 2.49314 0.00006 0.00000 -0.06787 -0.06742 2.42572 D30 -1.72729 -0.00019 0.00000 -0.07650 -0.07690 -1.80419 D31 0.00290 -0.00001 0.00000 0.00031 0.00031 0.00321 D32 3.13881 0.00009 0.00000 0.00431 0.00431 -3.14006 D33 -3.11826 -0.00003 0.00000 -0.00255 -0.00255 -3.12081 D34 0.01765 0.00007 0.00000 0.00145 0.00145 0.01910 D35 -0.13782 0.00009 0.00000 0.01036 0.01037 -0.12744 D36 -2.01153 0.00002 0.00000 -0.01771 -0.01782 -2.02935 D37 3.02026 0.00001 0.00000 0.00689 0.00693 3.02720 D38 2.98450 0.00011 0.00000 0.01304 0.01306 2.99756 D39 1.11079 0.00004 0.00000 -0.01503 -0.01513 1.09565 D40 -0.14060 0.00004 0.00000 0.00957 0.00962 -0.13099 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.208672 0.001800 NO RMS Displacement 0.041221 0.001200 NO Predicted change in Energy=-2.959001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096687 -1.253063 1.426029 2 6 0 -1.644859 0.955397 0.843442 3 6 0 0.059707 -0.082111 2.295130 4 1 0 0.743680 -2.077831 1.722894 5 1 0 0.710128 -0.087760 3.168142 6 16 0 2.888043 -0.724135 -2.154241 7 8 0 2.594075 -0.371111 -3.483025 8 8 0 2.819943 -1.868646 -1.339914 9 6 0 -1.500747 -0.174183 -0.113701 10 6 0 -2.096215 -0.185536 -1.317504 11 1 0 -2.718732 0.616263 -1.686050 12 1 0 -2.000244 -1.000044 -2.020126 13 6 0 -2.545482 1.937784 0.676677 14 1 0 -3.234923 1.983243 -0.153336 15 1 0 -2.658988 2.762674 1.363767 16 6 0 -0.756339 0.952876 2.018948 17 1 0 -0.801686 1.831643 2.661848 18 6 0 -0.644855 -1.298888 0.302784 19 1 0 -0.631218 -2.170292 -0.352882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872227 0.000000 3 C 1.458709 2.467664 0.000000 4 H 1.089482 3.959675 2.185902 0.000000 5 H 2.183850 3.469636 1.088683 2.459725 0.000000 6 S 4.570532 5.688070 5.311175 4.632814 5.785850 7 O 5.577956 6.200525 6.316139 5.782599 6.918639 8 O 3.930077 5.716356 4.901444 3.706133 5.286345 9 C 2.467092 1.487563 2.871578 3.469064 3.958021 10 C 3.670886 2.484983 4.208304 4.570536 5.292083 11 H 4.594126 2.768853 4.904818 5.555838 5.984640 12 H 4.041920 3.485695 4.869028 4.764550 5.924230 13 C 4.209999 1.343137 3.672380 5.295122 4.572660 14 H 4.905883 2.139704 4.595134 5.986805 5.557400 15 H 4.870705 2.136690 4.043704 5.927698 4.767775 16 C 2.438314 1.473529 1.346628 3.394538 2.134033 17 H 3.442344 2.187543 2.130477 4.307409 2.495200 18 C 1.346723 2.524703 2.438523 2.133423 3.393094 19 H 2.129712 3.496940 3.442360 2.491533 4.305085 6 7 8 9 10 6 S 0.000000 7 O 1.405954 0.000000 8 O 1.406297 2.624224 0.000000 9 C 4.871111 5.306477 4.800330 0.000000 10 C 5.082622 5.169405 5.196342 1.343076 0.000000 11 H 5.783752 5.694730 6.080420 2.140228 1.079924 12 H 4.897904 4.862448 4.944832 2.136820 1.079959 13 C 6.680053 7.003511 6.880649 2.485271 2.947387 14 H 6.987433 7.113862 7.273679 2.768289 2.712110 15 H 7.436650 7.804273 7.666661 3.485622 4.024658 16 C 5.788730 6.576468 5.659747 2.524400 3.771361 17 H 6.583374 7.358178 6.543885 3.495095 4.645434 18 C 4.341507 5.067918 3.876584 1.473422 2.443631 19 H 4.209687 4.841215 3.602185 2.190374 2.648767 11 12 13 14 15 11 H 0.000000 12 H 1.800078 0.000000 13 C 2.712732 4.025030 0.000000 14 H 2.117616 3.729522 1.079961 0.000000 15 H 3.729884 5.103207 1.079546 1.800227 0.000000 16 C 4.206103 4.655676 2.443925 3.453093 2.706419 17 H 4.904735 5.601417 2.644427 3.724095 2.449776 18 C 3.453148 2.705974 3.772032 4.205815 4.656039 19 H 3.728263 2.454265 4.647654 4.906215 5.602935 16 17 18 19 16 C 0.000000 17 H 1.089774 0.000000 18 C 2.833389 3.923009 0.000000 19 H 3.923698 5.013295 1.090609 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 -0.895073 -1.672910 -0.783026 2 6 0 -2.512933 0.385765 0.397682 3 6 0 -1.770005 -1.966853 0.346542 4 1 0 -0.339819 -2.503814 -1.216919 5 1 0 -1.785985 -2.992282 0.711876 6 16 0 3.161195 0.000218 0.496465 7 8 0 3.613394 1.330541 0.546111 8 8 0 2.964363 -0.998725 -0.473608 9 6 0 -1.517286 0.711183 -0.658553 10 6 0 -1.261293 1.969802 -1.051236 11 1 0 -1.749435 2.838655 -0.635248 12 1 0 -0.542098 2.218393 -1.817574 13 6 0 -3.382072 1.289509 0.879201 14 1 0 -3.432323 2.312801 0.537639 15 1 0 -4.108475 1.065504 1.645739 16 6 0 -2.526271 -0.999587 0.899591 17 1 0 -3.190758 -1.203975 1.738811 18 6 0 -0.786925 -0.418217 -1.260218 19 1 0 -0.141134 -0.185453 -2.107687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4494894 0.4197046 0.3733003 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 310.0091270407 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005459 0.000039 0.001148 Ang= -0.64 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) = -0.135776451937E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9996 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 -0.000057210 -0.000126496 0.000034009 2 6 0.000074458 -0.000141194 -0.000012345 3 6 0.000082439 -0.000190632 0.000033864 4 1 0.000019605 -0.000028011 0.000001912 5 1 0.000023434 -0.000008948 0.000016980 6 16 -0.000367498 -0.000157404 -0.000197945 7 8 0.000132582 0.000057611 0.000266403 8 8 0.000022957 0.000040342 0.000098600 9 6 -0.000057375 -0.000138429 0.000088235 10 6 -0.000101307 -0.000114520 -0.000156138 11 1 -0.000001271 -0.000003390 -0.000015720 12 1 -0.000014205 0.000035140 0.000023755 13 6 -0.000061332 0.000101652 0.000036843 14 1 -0.000006159 0.000019290 -0.000003134 15 1 -0.000006972 -0.000006963 -0.000004936 16 6 -0.000043546 0.000252579 -0.000092885 17 1 -0.000001876 0.000007571 0.000020380 18 6 0.000337805 0.000237349 -0.000120440 19 1 0.000025471 0.000164451 -0.000017438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367498 RMS 0.000116919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798807 RMS 0.000113226 Search for a saddle point. Step number 30 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 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00024 0.00047 0.00262 0.00689 0.00977 Eigenvalues --- 0.01308 0.01672 0.01838 0.01945 0.01959 Eigenvalues --- 0.02171 0.02312 0.02560 0.02799 0.03958 Eigenvalues --- 0.04414 0.04470 0.06867 0.07302 0.08537 Eigenvalues --- 0.08597 0.08731 0.10192 0.10634 0.10750 Eigenvalues --- 0.10834 0.11132 0.12389 0.14750 0.14857 Eigenvalues --- 0.15692 0.17674 0.24333 0.26089 0.26489 Eigenvalues --- 0.26885 0.26955 0.27216 0.27967 0.27984 Eigenvalues --- 0.28129 0.36885 0.37754 0.38924 0.43317 Eigenvalues --- 0.50241 0.54949 0.61453 0.69595 0.75334 Eigenvalues --- 0.76840 Eigenvectors required to have negative eigenvalues: R11 D30 D28 D29 A11 1 -0.58003 -0.44967 -0.42591 -0.42461 0.17569 D39 D36 A24 D11 D27 1 0.11334 0.11025 -0.08494 -0.06353 0.06259 RFO step: Lambda0=6.875769540D-08 Lambda=-2.44341925D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02661079 RMS(Int)= 0.00062466 Iteration 2 RMS(Cart)= 0.00057879 RMS(Int)= 0.00003618 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75656 -0.00003 0.00000 -0.00032 -0.00031 2.75625 R2 2.05882 0.00003 0.00000 0.00016 0.00016 2.05899 R3 2.54494 -0.00003 0.00000 -0.00013 -0.00011 2.54483 R4 2.81109 0.00004 0.00000 0.00009 0.00008 2.81117 R5 2.53816 0.00013 0.00000 0.00011 0.00011 2.53827 R6 2.78457 0.00005 0.00000 0.00019 0.00018 2.78474 R7 2.05731 0.00003 0.00000 0.00010 0.00010 2.05741 R8 2.54476 0.00023 0.00000 0.00040 0.00039 2.54515 R9 2.65687 -0.00014 0.00000 -0.00006 -0.00006 2.65681 R10 2.65752 0.00002 0.00000 -0.00013 -0.00013 2.65739 R11 9.57698 -0.00027 0.00000 0.08458 0.08458 9.66156 R12 2.53805 0.00019 0.00000 0.00017 0.00017 2.53821 R13 2.78436 -0.00007 0.00000 -0.00025 -0.00024 2.78412 R14 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 R15 2.04083 -0.00004 0.00000 -0.00023 -0.00023 2.04060 R16 2.04083 0.00001 0.00000 0.00003 0.00003 2.04086 R17 2.04005 -0.00001 0.00000 0.00004 0.00004 2.04009 R18 2.05937 0.00002 0.00000 0.00010 0.00010 2.05947 R19 2.06095 -0.00012 0.00000 -0.00013 -0.00013 2.06082 A1 2.04924 0.00003 0.00000 0.00028 0.00026 2.04950 A2 2.10632 -0.00005 0.00000 -0.00026 -0.00024 2.10608 A3 2.12763 0.00002 0.00000 -0.00002 -0.00003 2.12760 A4 2.14179 0.00007 0.00000 0.00001 0.00001 2.14180 A5 2.04157 0.00001 0.00000 0.00059 0.00058 2.04215 A6 2.09975 -0.00008 0.00000 -0.00059 -0.00058 2.09917 A7 2.04706 0.00000 0.00000 0.00007 0.00007 2.04713 A8 2.10613 -0.00003 0.00000 -0.00003 -0.00003 2.10610 A9 2.12998 0.00003 0.00000 -0.00003 -0.00003 2.12994 A10 2.40610 0.00028 0.00000 0.00244 0.00244 2.40854 A11 0.90415 -0.00080 0.00000 -0.05129 -0.05129 0.85286 A12 2.14144 0.00010 0.00000 0.00023 0.00022 2.14167 A13 2.04208 -0.00006 0.00000 -0.00006 -0.00005 2.04203 A14 2.09953 -0.00004 0.00000 -0.00015 -0.00016 2.09938 A15 2.15937 0.00001 0.00000 -0.00012 -0.00012 2.15925 A16 2.15329 0.00000 0.00000 0.00012 0.00012 2.15342 A17 1.97052 -0.00002 0.00000 0.00000 0.00000 1.97052 A18 2.15829 0.00002 0.00000 0.00012 0.00012 2.15841 A19 2.15359 0.00000 0.00000 -0.00007 -0.00007 2.15352 A20 1.97129 -0.00002 0.00000 -0.00005 -0.00005 1.97124 A21 2.12979 -0.00002 0.00000 0.00033 0.00031 2.13010 A22 2.03102 0.00002 0.00000 0.00000 0.00001 2.03104 A23 2.12232 0.00000 0.00000 -0.00034 -0.00033 2.12199 A24 1.83891 -0.00010 0.00000 0.00265 0.00256 1.84148 A25 2.12897 0.00016 0.00000 0.00114 0.00108 2.13004 A26 2.11968 -0.00002 0.00000 -0.00024 -0.00029 2.11939 A27 1.59115 0.00012 0.00000 0.02601 0.02594 1.61709 A28 1.25474 -0.00004 0.00000 -0.02900 -0.02896 1.22578 A29 2.03446 -0.00013 0.00000 -0.00088 -0.00077 2.03370 D1 0.03980 0.00001 0.00000 -0.00404 -0.00405 0.03576 D2 -3.09600 0.00000 0.00000 -0.00436 -0.00437 -3.10037 D3 -3.10110 0.00003 0.00000 -0.00392 -0.00392 -3.10502 D4 0.04628 0.00002 0.00000 -0.00424 -0.00425 0.04203 D5 1.78853 0.00006 0.00000 0.03451 0.03449 1.82302 D6 0.02002 -0.00008 0.00000 -0.00022 -0.00023 0.01979 D7 -3.13525 -0.00005 0.00000 0.00171 0.00170 -3.13355 D8 -1.35235 0.00009 0.00000 0.03463 0.03462 -1.31773 D9 -3.12085 -0.00005 0.00000 -0.00009 -0.00010 -3.12095 D10 0.00706 -0.00002 0.00000 0.00183 0.00183 0.00889 D11 0.19711 -0.00001 0.00000 -0.01493 -0.01493 0.18218 D12 -2.96151 -0.00002 0.00000 -0.01374 -0.01374 -2.97524 D13 -2.95755 0.00000 0.00000 -0.01359 -0.01360 -2.97115 D14 0.16702 -0.00001 0.00000 -0.01239 -0.01240 0.15462 D15 0.00727 0.00000 0.00000 -0.00012 -0.00012 0.00715 D16 -3.14089 0.00000 0.00000 0.00005 0.00005 -3.14084 D17 -3.12084 -0.00001 0.00000 -0.00151 -0.00151 -3.12234 D18 0.01420 -0.00001 0.00000 -0.00134 -0.00134 0.01286 D19 -0.11101 -0.00005 0.00000 0.00858 0.00859 -0.10242 D20 3.04136 0.00000 0.00000 0.00900 0.00901 3.05036 D21 3.01784 -0.00004 0.00000 0.00990 0.00990 3.02774 D22 -0.11297 0.00000 0.00000 0.01031 0.01031 -0.10266 D23 0.00308 0.00004 0.00000 -0.00025 -0.00025 0.00283 D24 3.13333 -0.00001 0.00000 -0.00069 -0.00068 3.13265 D25 -3.13245 0.00004 0.00000 -0.00059 -0.00059 -3.13304 D26 -0.00219 -0.00001 0.00000 -0.00103 -0.00103 -0.00322 D27 1.27443 -0.00003 0.00000 0.05228 0.05228 1.32671 D28 0.26660 -0.00003 0.00000 -0.03266 -0.03270 0.23389 D29 2.42572 0.00015 0.00000 -0.02196 -0.02175 2.40396 D30 -1.80419 -0.00002 0.00000 -0.02792 -0.02808 -1.83227 D31 0.00321 0.00000 0.00000 -0.00009 -0.00009 0.00312 D32 -3.14006 0.00000 0.00000 0.00109 0.00109 -3.13897 D33 -3.12081 0.00001 0.00000 -0.00132 -0.00132 -3.12214 D34 0.01910 0.00001 0.00000 -0.00014 -0.00014 0.01895 D35 -0.12744 0.00007 0.00000 0.00860 0.00861 -0.11883 D36 -2.02935 0.00008 0.00000 -0.01222 -0.01228 -2.04163 D37 3.02720 0.00004 0.00000 0.00676 0.00677 3.03397 D38 2.99756 0.00006 0.00000 0.00976 0.00978 3.00734 D39 1.09565 0.00007 0.00000 -0.01105 -0.01111 1.08454 D40 -0.13099 0.00003 0.00000 0.00792 0.00794 -0.12305 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.120932 0.001800 NO RMS Displacement 0.026828 0.001200 NO Predicted change in Energy=-1.244276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108488 -1.240408 1.420959 2 6 0 -1.652709 0.956459 0.851220 3 6 0 0.053643 -0.079740 2.302544 4 1 0 0.765432 -2.060003 1.710525 5 1 0 0.698793 -0.088021 3.179504 6 16 0 2.874374 -0.744068 -2.173303 7 8 0 2.658070 -0.430352 -3.526601 8 8 0 2.802945 -1.873033 -1.337946 9 6 0 -1.499028 -0.166296 -0.112510 10 6 0 -2.099295 -0.178787 -1.314015 11 1 0 -2.733053 0.617280 -1.675789 12 1 0 -1.997210 -0.988787 -2.020788 13 6 0 -2.554547 1.937847 0.684682 14 1 0 -3.238162 1.987460 -0.149918 15 1 0 -2.674863 2.757797 1.376543 16 6 0 -0.771682 0.949750 2.032452 17 1 0 -0.830623 1.820445 2.685241 18 6 0 -0.629202 -1.283354 0.295138 19 1 0 -0.603395 -2.147912 -0.369052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872741 0.000000 3 C 1.458544 2.468135 0.000000 4 H 1.089569 3.960411 2.185995 0.000000 5 H 2.183790 3.470073 1.088736 2.459889 0.000000 6 S 4.562368 5.703860 5.332079 4.611230 5.815161 7 O 5.624492 6.298522 6.394131 5.802183 6.994841 8 O 3.907924 5.714134 4.901809 3.671456 5.293494 9 C 2.467661 1.487606 2.872414 3.469490 3.959028 10 C 3.671707 2.485250 4.210042 4.570939 5.294266 11 H 4.595128 2.769108 4.907000 5.556470 5.987394 12 H 4.042635 3.485842 4.870684 4.764703 5.926454 13 C 4.211314 1.343194 3.672981 5.296926 4.573019 14 H 4.907836 2.139837 4.596071 5.989322 5.558084 15 H 4.871822 2.136721 4.043987 5.929449 4.767694 16 C 2.438322 1.473622 1.346833 3.394844 2.134243 17 H 3.442261 2.187677 2.130513 4.307591 2.495126 18 C 1.346664 2.524591 2.438165 2.133426 3.392928 19 H 2.129432 3.496748 3.441869 2.491195 4.304776 6 7 8 9 10 6 S 0.000000 7 O 1.405924 0.000000 8 O 1.406230 2.625363 0.000000 9 C 4.869019 5.385835 4.787653 0.000000 10 C 5.078908 5.252747 5.186810 1.343165 0.000000 11 H 5.791720 5.795450 6.079725 2.140245 1.079931 12 H 4.880111 4.924526 4.928453 2.136868 1.079838 13 C 6.695815 7.107366 6.878703 2.485368 2.946555 14 H 6.994172 7.212029 7.267035 2.768511 2.710123 15 H 7.460462 7.914878 7.669381 3.485711 4.024165 16 C 5.818171 6.676148 5.666184 2.524965 3.772929 17 H 6.626400 7.471549 6.559773 3.495899 4.647635 18 C 4.319615 5.112677 3.846338 1.473294 2.443485 19 H 4.161848 4.853585 3.552107 2.189698 2.647287 11 12 13 14 15 11 H 0.000000 12 H 1.799983 0.000000 13 C 2.710643 4.024349 0.000000 14 H 2.112064 3.728024 1.079976 0.000000 15 H 3.728529 5.102740 1.079567 1.800224 0.000000 16 C 4.208154 4.657102 2.443650 3.452985 2.705799 17 H 4.907691 5.603518 2.643470 3.723206 2.447966 18 C 3.452991 2.705869 3.772909 4.207491 4.656723 19 H 3.726834 2.452453 4.648740 4.908291 5.603932 16 17 18 19 16 C 0.000000 17 H 1.089825 0.000000 18 C 2.832899 3.922593 0.000000 19 H 3.923142 5.012803 1.090538 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 -0.894295 -1.664925 -0.774501 2 6 0 -2.529372 0.388850 0.392194 3 6 0 -1.793238 -1.966228 0.333862 4 1 0 -0.329664 -2.492885 -1.202093 5 1 0 -1.819996 -2.994911 0.689450 6 16 0 3.160396 0.000478 0.490852 7 8 0 3.701466 1.296988 0.544959 8 8 0 2.945124 -1.002758 -0.470740 9 6 0 -1.518658 0.719097 -0.648174 10 6 0 -1.261118 1.979053 -1.035830 11 1 0 -1.758922 2.845706 -0.626740 12 1 0 -0.531813 2.230924 -1.791293 13 6 0 -3.398319 1.293173 0.873129 14 1 0 -3.437559 2.320557 0.542539 15 1 0 -4.135511 1.065621 1.628266 16 6 0 -2.557636 -1.001305 0.880285 17 1 0 -3.240391 -1.211585 1.703296 18 6 0 -0.776007 -0.407026 -1.240550 19 1 0 -0.113330 -0.169047 -2.073316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4646246 0.4157874 0.3696984 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 309.8083707483 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002035 0.000329 0.001976 Ang= -0.33 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) = -0.135967792181E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9996 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 -0.000039721 -0.000111367 0.000029730 2 6 0.000144189 -0.000074035 0.000004053 3 6 -0.000016229 0.000077223 0.000017777 4 1 -0.000001078 -0.000024277 -0.000002220 5 1 -0.000000147 0.000003073 0.000002263 6 16 -0.000245686 -0.000095836 -0.000214310 7 8 0.000078815 -0.000018008 0.000388490 8 8 -0.000036436 0.000061933 0.000001066 9 6 -0.000073046 -0.000055100 0.000159012 10 6 -0.000082239 -0.000071808 -0.000092560 11 1 -0.000006896 -0.000011824 -0.000010783 12 1 -0.000004141 0.000016311 0.000007741 13 6 -0.000065924 0.000085872 0.000044045 14 1 -0.000003530 0.000014204 0.000000054 15 1 -0.000008860 -0.000007272 -0.000007294 16 6 -0.000003329 0.000014502 -0.000042635 17 1 0.000024809 0.000008375 -0.000022735 18 6 0.000246441 0.000097192 -0.000215939 19 1 0.000093007 0.000090844 -0.000045754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388490 RMS 0.000096818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733081 RMS 0.000098535 Search for a saddle point. Step number 31 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 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00027 0.00045 0.00264 0.00689 0.00977 Eigenvalues --- 0.01309 0.01672 0.01838 0.01945 0.01959 Eigenvalues --- 0.02170 0.02310 0.02554 0.02799 0.03925 Eigenvalues --- 0.04414 0.04470 0.06864 0.07298 0.08536 Eigenvalues --- 0.08593 0.08714 0.10192 0.10634 0.10750 Eigenvalues --- 0.10834 0.11132 0.12382 0.14765 0.14857 Eigenvalues --- 0.15706 0.17673 0.24309 0.26091 0.26488 Eigenvalues --- 0.26885 0.26955 0.27217 0.27967 0.27983 Eigenvalues --- 0.28129 0.36891 0.37761 0.38927 0.43324 Eigenvalues --- 0.50237 0.54945 0.61454 0.69599 0.75336 Eigenvalues --- 0.76840 Eigenvectors required to have negative eigenvalues: R11 D30 D29 D28 A11 1 0.63302 0.42148 0.40220 0.39241 -0.21652 D39 D36 A24 A28 D11 1 -0.11646 -0.11491 0.08548 -0.08446 0.04436 RFO step: Lambda0=3.210570100D-06 Lambda=-3.15257772D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04281715 RMS(Int)= 0.00162999 Iteration 2 RMS(Cart)= 0.00171741 RMS(Int)= 0.00008242 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00008233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75625 0.00006 0.00000 -0.00011 -0.00007 2.75617 R2 2.05899 0.00002 0.00000 0.00034 0.00034 2.05932 R3 2.54483 0.00001 0.00000 -0.00010 -0.00007 2.54475 R4 2.81117 0.00003 0.00000 0.00007 0.00003 2.81120 R5 2.53827 0.00012 0.00000 0.00025 0.00025 2.53852 R6 2.78474 -0.00004 0.00000 -0.00010 -0.00012 2.78462 R7 2.05741 0.00000 0.00000 0.00009 0.00009 2.05751 R8 2.54515 -0.00002 0.00000 -0.00016 -0.00015 2.54500 R9 2.65681 -0.00024 0.00000 -0.00038 -0.00038 2.65643 R10 2.65739 -0.00005 0.00000 -0.00014 -0.00014 2.65725 R11 9.66156 -0.00027 0.00000 0.01440 0.01440 9.67596 R12 2.53821 0.00013 0.00000 0.00027 0.00027 2.53848 R13 2.78412 -0.00001 0.00000 -0.00025 -0.00026 2.78386 R14 2.04077 0.00000 0.00000 0.00001 0.00001 2.04078 R15 2.04060 -0.00002 0.00000 -0.00025 -0.00025 2.04035 R16 2.04086 0.00000 0.00000 0.00006 0.00006 2.04092 R17 2.04009 -0.00001 0.00000 0.00001 0.00001 2.04010 R18 2.05947 -0.00001 0.00000 0.00013 0.00013 2.05960 R19 2.06082 -0.00004 0.00000 -0.00021 -0.00021 2.06061 A1 2.04950 0.00003 0.00000 0.00015 0.00016 2.04966 A2 2.10608 -0.00004 0.00000 -0.00005 -0.00006 2.10602 A3 2.12760 0.00000 0.00000 -0.00010 -0.00009 2.12750 A4 2.14180 0.00006 0.00000 0.00002 0.00009 2.14189 A5 2.04215 0.00000 0.00000 0.00114 0.00100 2.04316 A6 2.09917 -0.00007 0.00000 -0.00114 -0.00107 2.09810 A7 2.04713 0.00000 0.00000 -0.00003 -0.00001 2.04711 A8 2.10610 0.00000 0.00000 0.00004 0.00002 2.10611 A9 2.12994 0.00000 0.00000 -0.00001 0.00000 2.12995 A10 2.40854 0.00007 0.00000 0.00108 0.00108 2.40962 A11 0.85286 -0.00073 0.00000 -0.04493 -0.04493 0.80793 A12 2.14167 0.00007 0.00000 -0.00004 0.00003 2.14169 A13 2.04203 -0.00001 0.00000 0.00114 0.00101 2.04304 A14 2.09938 -0.00005 0.00000 -0.00106 -0.00099 2.09838 A15 2.15925 0.00002 0.00000 -0.00002 -0.00002 2.15923 A16 2.15342 0.00000 0.00000 0.00021 0.00021 2.15362 A17 1.97052 -0.00001 0.00000 -0.00019 -0.00019 1.97033 A18 2.15841 0.00001 0.00000 0.00011 0.00011 2.15852 A19 2.15352 0.00000 0.00000 0.00000 0.00000 2.15352 A20 1.97124 -0.00001 0.00000 -0.00011 -0.00011 1.97113 A21 2.13010 0.00002 0.00000 0.00098 0.00089 2.13099 A22 2.03104 -0.00001 0.00000 -0.00032 -0.00027 2.03076 A23 2.12199 -0.00001 0.00000 -0.00064 -0.00060 2.12140 A24 1.84148 -0.00012 0.00000 -0.00969 -0.00985 1.83162 A25 2.13004 0.00003 0.00000 0.00115 0.00105 2.13110 A26 2.11939 0.00000 0.00000 -0.00097 -0.00115 2.11824 A27 1.61709 0.00016 0.00000 0.04359 0.04355 1.66064 A28 1.22578 -0.00004 0.00000 -0.03321 -0.03314 1.19264 A29 2.03370 -0.00003 0.00000 -0.00015 0.00013 2.03382 D1 0.03576 0.00000 0.00000 -0.01095 -0.01097 0.02479 D2 -3.10037 0.00000 0.00000 -0.01145 -0.01149 -3.11186 D3 -3.10502 0.00003 0.00000 -0.00946 -0.00946 -3.11448 D4 0.04203 0.00003 0.00000 -0.00996 -0.00998 0.03205 D5 1.82302 0.00005 0.00000 0.04627 0.04618 1.86920 D6 0.01979 -0.00008 0.00000 -0.00213 -0.00215 0.01765 D7 -3.13355 -0.00007 0.00000 0.00154 0.00152 -3.13203 D8 -1.31773 0.00008 0.00000 0.04783 0.04776 -1.26997 D9 -3.12095 -0.00005 0.00000 -0.00057 -0.00057 -3.12152 D10 0.00889 -0.00004 0.00000 0.00309 0.00310 0.01199 D11 0.18218 0.00000 0.00000 -0.04032 -0.04034 0.14184 D12 -2.97524 -0.00001 0.00000 -0.03715 -0.03716 -3.01241 D13 -2.97115 0.00001 0.00000 -0.03781 -0.03785 -3.00900 D14 0.15462 -0.00001 0.00000 -0.03465 -0.03468 0.11994 D15 0.00715 0.00000 0.00000 -0.00106 -0.00108 0.00607 D16 -3.14084 0.00000 0.00000 -0.00032 -0.00033 -3.14117 D17 -3.12234 -0.00001 0.00000 -0.00367 -0.00365 -3.12600 D18 0.01286 -0.00001 0.00000 -0.00292 -0.00291 0.00995 D19 -0.10242 -0.00004 0.00000 0.02460 0.02461 -0.07781 D20 3.05036 -0.00002 0.00000 0.02213 0.02215 3.07251 D21 3.02774 -0.00004 0.00000 0.02705 0.02704 3.05478 D22 -0.10266 -0.00002 0.00000 0.02458 0.02458 -0.07808 D23 0.00283 0.00003 0.00000 -0.00211 -0.00209 0.00074 D24 3.13265 0.00001 0.00000 0.00049 0.00051 3.13316 D25 -3.13304 0.00003 0.00000 -0.00263 -0.00263 -3.13567 D26 -0.00322 0.00001 0.00000 -0.00003 -0.00004 -0.00326 D27 1.32671 -0.00009 0.00000 0.05616 0.05616 1.38287 D28 0.23389 0.00004 0.00000 -0.10237 -0.10219 0.13171 D29 2.40396 0.00010 0.00000 -0.08749 -0.08724 2.31672 D30 -1.83227 0.00002 0.00000 -0.09981 -0.10025 -1.93251 D31 0.00312 -0.00001 0.00000 -0.00108 -0.00108 0.00205 D32 -3.13897 -0.00001 0.00000 0.00077 0.00078 -3.13819 D33 -3.12214 0.00000 0.00000 -0.00436 -0.00437 -3.12650 D34 0.01895 0.00001 0.00000 -0.00251 -0.00251 0.01644 D35 -0.11883 0.00006 0.00000 0.02463 0.02467 -0.09416 D36 -2.04163 0.00009 0.00000 0.00626 0.00607 -2.03556 D37 3.03397 0.00005 0.00000 0.02114 0.02118 3.05515 D38 3.00734 0.00005 0.00000 0.02772 0.02777 3.03511 D39 1.08454 0.00008 0.00000 0.00934 0.00917 1.09371 D40 -0.12305 0.00004 0.00000 0.02423 0.02428 -0.09877 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.179663 0.001800 NO RMS Displacement 0.043054 0.001200 NO Predicted change in Energy=-1.480427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123950 -1.234673 1.392769 2 6 0 -1.654801 0.956708 0.852115 3 6 0 0.055231 -0.089169 2.292954 4 1 0 0.796089 -2.047956 1.665441 5 1 0 0.698031 -0.105447 3.171588 6 16 0 2.853921 -0.731177 -2.158830 7 8 0 2.717282 -0.525425 -3.542682 8 8 0 2.824988 -1.806615 -1.253363 9 6 0 -1.509689 -0.163538 -0.115880 10 6 0 -2.139430 -0.183936 -1.302254 11 1 0 -2.793608 0.603009 -1.647258 12 1 0 -2.044488 -0.992365 -2.011615 13 6 0 -2.543471 1.950144 0.685147 14 1 0 -3.221167 2.012715 -0.153440 15 1 0 -2.657598 2.768216 1.380280 16 6 0 -0.778955 0.936674 2.036963 17 1 0 -0.847482 1.795986 2.703867 18 6 0 -0.618332 -1.271207 0.269789 19 1 0 -0.582495 -2.125665 -0.406707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873745 0.000000 3 C 1.458505 2.468620 0.000000 4 H 1.089748 3.961864 2.186205 0.000000 5 H 2.183785 3.470439 1.088785 2.459967 0.000000 6 S 4.507783 5.678320 5.297473 4.538019 5.783835 7 O 5.620238 6.373859 6.428957 5.756181 7.023900 8 O 3.824230 5.668995 4.816382 3.562876 5.195970 9 C 2.468223 1.487623 2.873497 3.469978 3.960409 10 C 3.672885 2.485405 4.213198 4.571548 5.298358 11 H 4.596845 2.769269 4.911239 5.557653 5.992889 12 H 4.043596 3.485928 4.873798 4.764860 5.930736 13 C 4.214134 1.343327 3.673839 5.300797 4.573311 14 H 4.911833 2.140045 4.597559 5.994641 5.559005 15 H 4.874452 2.136848 4.044387 5.933362 4.767280 16 C 2.438231 1.473558 1.346756 3.395115 2.134215 17 H 3.442027 2.187495 2.130152 4.307614 2.494558 18 C 1.346626 2.525268 2.438052 2.133488 3.392970 19 H 2.128625 3.497927 3.441247 2.490046 4.304093 6 7 8 9 10 6 S 0.000000 7 O 1.405720 0.000000 8 O 1.406156 2.625648 0.000000 9 C 4.851489 5.453551 4.773153 0.000000 10 C 5.095758 5.359458 5.223114 1.343307 0.000000 11 H 5.825491 5.935984 6.126178 2.140365 1.079935 12 H 4.907576 5.023610 4.994972 2.137002 1.079706 13 C 6.664048 7.188777 6.833111 2.485559 2.944030 14 H 6.961122 7.293442 7.235544 2.768871 2.704663 15 H 7.426162 7.998310 7.610775 3.485882 4.022398 16 C 5.795187 6.744913 5.598239 2.525702 3.775848 17 H 6.613074 7.557504 6.490411 3.497030 4.651690 18 C 4.271576 5.120298 3.803039 1.473155 2.442788 19 H 4.101644 4.825312 3.525558 2.189569 2.645064 11 12 13 14 15 11 H 0.000000 12 H 1.799765 0.000000 13 C 2.705080 4.022421 0.000000 14 H 2.097992 3.723962 1.080007 0.000000 15 H 3.724595 5.101258 1.079572 1.800192 0.000000 16 C 4.212321 4.659802 2.442959 3.452555 2.704640 17 H 4.913541 5.607450 2.641093 3.720962 2.444102 18 C 3.452474 2.704899 3.775684 4.211652 4.659263 19 H 3.724735 2.448984 4.652934 4.914563 5.607981 16 17 18 19 16 C 0.000000 17 H 1.089896 0.000000 18 C 2.832568 3.922361 0.000000 19 H 3.922759 5.012507 1.090426 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 -0.856497 -1.632146 -0.800603 2 6 0 -2.531796 0.370023 0.400690 3 6 0 -1.769266 -1.974980 0.284089 4 1 0 -0.267642 -2.439450 -1.235412 5 1 0 -1.789620 -3.013664 0.609932 6 16 0 3.134855 0.017525 0.490827 7 8 0 3.777699 1.267573 0.504362 8 8 0 2.900474 -1.028324 -0.419414 9 6 0 -1.529019 0.736914 -0.635095 10 6 0 -1.308616 2.006520 -1.014565 11 1 0 -1.833972 2.855188 -0.602227 12 1 0 -0.586071 2.284943 -1.767010 13 6 0 -3.399177 1.255973 0.917674 14 1 0 -3.442186 2.294009 0.622638 15 1 0 -4.130793 1.001654 1.669695 16 6 0 -2.552970 -1.034613 0.845577 17 1 0 -3.245671 -1.276473 1.651518 18 6 0 -0.753594 -0.362043 -1.236091 19 1 0 -0.081495 -0.094489 -2.052012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4753293 0.4166223 0.3699561 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 309.9676710162 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008201 -0.000534 -0.001112 Ang= -0.95 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) = -0.136162273834E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9996 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 0.000046430 -0.000001139 0.000059953 2 6 0.000098777 -0.000077347 0.000022026 3 6 0.000022988 -0.000027932 0.000001081 4 1 -0.000015781 -0.000021657 0.000001096 5 1 -0.000003518 -0.000003491 0.000004028 6 16 -0.000099261 -0.000077064 -0.000042546 7 8 -0.000008433 0.000014336 0.000254086 8 8 -0.000069572 0.000006393 -0.000020654 9 6 -0.000099883 -0.000067106 0.000113036 10 6 -0.000088520 -0.000038132 -0.000081072 11 1 -0.000007138 -0.000006318 -0.000008756 12 1 0.000008241 -0.000002080 -0.000000193 13 6 -0.000059036 0.000069071 0.000038654 14 1 0.000001311 0.000013552 0.000002185 15 1 -0.000008276 -0.000010328 -0.000005838 16 6 0.000000446 0.000104898 -0.000059767 17 1 0.000020139 0.000014876 -0.000017927 18 6 0.000188118 0.000026258 -0.000161885 19 1 0.000072968 0.000083210 -0.000097507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254086 RMS 0.000068167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584072 RMS 0.000087768 Search for a saddle point. Step number 32 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 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00021 0.00039 0.00264 0.00689 0.00976 Eigenvalues --- 0.01309 0.01672 0.01839 0.01945 0.01959 Eigenvalues --- 0.02169 0.02307 0.02550 0.02799 0.03901 Eigenvalues --- 0.04414 0.04470 0.06859 0.07295 0.08535 Eigenvalues --- 0.08589 0.08698 0.10194 0.10634 0.10751 Eigenvalues --- 0.10834 0.11130 0.12396 0.14803 0.14859 Eigenvalues --- 0.15746 0.17675 0.24288 0.26097 0.26487 Eigenvalues --- 0.26885 0.26955 0.27223 0.27967 0.27981 Eigenvalues --- 0.28129 0.36907 0.37780 0.38935 0.43348 Eigenvalues --- 0.50235 0.54942 0.61464 0.69609 0.75342 Eigenvalues --- 0.76841 Eigenvectors required to have negative eigenvalues: R11 D30 D29 D28 A11 1 0.70242 0.36854 0.35845 0.33565 -0.25390 D39 D36 A28 A24 D5 1 -0.12207 -0.12189 -0.10829 0.08326 0.06983 RFO step: Lambda0=1.260991311D-06 Lambda=-1.94785586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03331238 RMS(Int)= 0.00065075 Iteration 2 RMS(Cart)= 0.00077102 RMS(Int)= 0.00004867 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00004866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75617 0.00001 0.00000 -0.00036 -0.00033 2.75585 R2 2.05932 0.00001 0.00000 0.00024 0.00024 2.05956 R3 2.54475 0.00005 0.00000 0.00015 0.00016 2.54491 R4 2.81120 0.00004 0.00000 0.00010 0.00007 2.81127 R5 2.53852 0.00009 0.00000 0.00016 0.00016 2.53868 R6 2.78462 -0.00002 0.00000 -0.00006 -0.00007 2.78456 R7 2.05751 0.00000 0.00000 0.00007 0.00007 2.05757 R8 2.54500 0.00006 0.00000 0.00010 0.00011 2.54511 R9 2.65643 -0.00007 0.00000 0.00044 0.00044 2.65687 R10 2.65725 -0.00002 0.00000 0.00034 0.00034 2.65759 R11 9.67596 -0.00027 0.00000 -0.01627 -0.01627 9.65969 R12 2.53848 0.00012 0.00000 0.00018 0.00018 2.53867 R13 2.78386 0.00002 0.00000 -0.00008 -0.00009 2.78377 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04035 0.00000 0.00000 -0.00007 -0.00007 2.04028 R16 2.04092 0.00000 0.00000 0.00001 0.00001 2.04093 R17 2.04010 -0.00001 0.00000 -0.00003 -0.00003 2.04007 R18 2.05960 0.00000 0.00000 0.00008 0.00008 2.05968 R19 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06059 A1 2.04966 0.00003 0.00000 0.00013 0.00015 2.04981 A2 2.10602 -0.00002 0.00000 0.00018 0.00015 2.10616 A3 2.12750 0.00000 0.00000 -0.00032 -0.00030 2.12720 A4 2.14189 0.00005 0.00000 -0.00004 0.00002 2.14191 A5 2.04316 0.00001 0.00000 0.00088 0.00077 2.04393 A6 2.09810 -0.00006 0.00000 -0.00082 -0.00077 2.09732 A7 2.04711 0.00000 0.00000 0.00002 0.00003 2.04715 A8 2.10611 0.00000 0.00000 0.00005 0.00002 2.10613 A9 2.12995 0.00000 0.00000 -0.00006 -0.00005 2.12990 A10 2.40962 -0.00006 0.00000 -0.00215 -0.00215 2.40747 A11 0.80793 -0.00058 0.00000 -0.02619 -0.02619 0.78175 A12 2.14169 0.00006 0.00000 -0.00012 -0.00006 2.14163 A13 2.04304 -0.00002 0.00000 0.00082 0.00070 2.04375 A14 2.09838 -0.00004 0.00000 -0.00067 -0.00061 2.09777 A15 2.15923 0.00002 0.00000 0.00000 0.00000 2.15923 A16 2.15362 -0.00002 0.00000 -0.00006 -0.00006 2.15356 A17 1.97033 0.00000 0.00000 0.00006 0.00006 1.97039 A18 2.15852 0.00001 0.00000 0.00005 0.00005 2.15857 A19 2.15352 0.00000 0.00000 0.00000 0.00000 2.15353 A20 1.97113 -0.00001 0.00000 -0.00005 -0.00005 1.97108 A21 2.13099 0.00000 0.00000 0.00054 0.00048 2.13147 A22 2.03076 0.00000 0.00000 -0.00017 -0.00014 2.03062 A23 2.12140 0.00000 0.00000 -0.00036 -0.00033 2.12106 A24 1.83162 -0.00020 0.00000 -0.01040 -0.01047 1.82116 A25 2.13110 0.00002 0.00000 0.00062 0.00056 2.13166 A26 2.11824 0.00004 0.00000 -0.00028 -0.00037 2.11786 A27 1.66064 0.00021 0.00000 0.03175 0.03176 1.69240 A28 1.19264 -0.00003 0.00000 -0.02180 -0.02175 1.17089 A29 2.03382 -0.00006 0.00000 -0.00033 -0.00017 2.03365 D1 0.02479 0.00001 0.00000 -0.01048 -0.01049 0.01430 D2 -3.11186 0.00001 0.00000 -0.01142 -0.01144 -3.12330 D3 -3.11448 0.00003 0.00000 -0.00908 -0.00908 -3.12356 D4 0.03205 0.00003 0.00000 -0.01001 -0.01002 0.02203 D5 1.86920 0.00006 0.00000 0.03086 0.03081 1.90000 D6 0.01765 -0.00007 0.00000 -0.00205 -0.00205 0.01560 D7 -3.13203 -0.00008 0.00000 -0.00057 -0.00058 -3.13261 D8 -1.26997 0.00008 0.00000 0.03232 0.03228 -1.23768 D9 -3.12152 -0.00005 0.00000 -0.00058 -0.00057 -3.12209 D10 0.01199 -0.00006 0.00000 0.00089 0.00090 0.01289 D11 0.14184 0.00002 0.00000 -0.03650 -0.03651 0.10532 D12 -3.01241 0.00000 0.00000 -0.03383 -0.03384 -3.04624 D13 -3.00900 0.00003 0.00000 -0.03378 -0.03380 -3.04280 D14 0.11994 0.00002 0.00000 -0.03111 -0.03113 0.08882 D15 0.00607 0.00000 0.00000 -0.00087 -0.00087 0.00520 D16 -3.14117 0.00000 0.00000 -0.00024 -0.00025 -3.14142 D17 -3.12600 -0.00001 0.00000 -0.00368 -0.00367 -3.12967 D18 0.00995 -0.00001 0.00000 -0.00305 -0.00305 0.00690 D19 -0.07781 -0.00005 0.00000 0.02094 0.02095 -0.05686 D20 3.07251 -0.00003 0.00000 0.01985 0.01986 3.09237 D21 3.05478 -0.00004 0.00000 0.02360 0.02359 3.07838 D22 -0.07808 -0.00001 0.00000 0.02250 0.02250 -0.05558 D23 0.00074 0.00003 0.00000 -0.00018 -0.00017 0.00057 D24 3.13316 0.00001 0.00000 0.00097 0.00098 3.13413 D25 -3.13567 0.00003 0.00000 -0.00117 -0.00117 -3.13684 D26 -0.00326 0.00001 0.00000 -0.00001 -0.00002 -0.00327 D27 1.38287 -0.00012 0.00000 0.01571 0.01571 1.39857 D28 0.13171 0.00010 0.00000 -0.06721 -0.06706 0.06465 D29 2.31672 0.00015 0.00000 -0.05726 -0.05718 2.25954 D30 -1.93251 0.00000 0.00000 -0.06816 -0.06840 -2.00092 D31 0.00205 -0.00001 0.00000 -0.00107 -0.00107 0.00098 D32 -3.13819 -0.00001 0.00000 0.00012 0.00013 -3.13807 D33 -3.12650 0.00000 0.00000 -0.00383 -0.00384 -3.13034 D34 0.01644 0.00000 0.00000 -0.00264 -0.00264 0.01380 D35 -0.09416 0.00004 0.00000 0.02275 0.02277 -0.07139 D36 -2.03556 0.00013 0.00000 0.01284 0.01273 -2.02283 D37 3.05515 0.00005 0.00000 0.02135 0.02137 3.07652 D38 3.03511 0.00003 0.00000 0.02536 0.02538 3.06049 D39 1.09371 0.00012 0.00000 0.01544 0.01535 1.10905 D40 -0.09877 0.00004 0.00000 0.02395 0.02398 -0.07479 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.120065 0.001800 NO RMS Displacement 0.033267 0.001200 NO Predicted change in Energy=-9.341754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137034 -1.231362 1.369617 2 6 0 -1.653447 0.956339 0.850109 3 6 0 0.057876 -0.097953 2.283863 4 1 0 0.821392 -2.038999 1.628842 5 1 0 0.698198 -0.120947 3.164198 6 16 0 2.840702 -0.717312 -2.139067 7 8 0 2.757356 -0.578661 -3.535683 8 8 0 2.821196 -1.754780 -1.189827 9 6 0 -1.518193 -0.164296 -0.118920 10 6 0 -2.174398 -0.193792 -1.290782 11 1 0 -2.845348 0.584975 -1.621850 12 1 0 -2.086906 -1.002634 -2.000578 13 6 0 -2.528309 1.961600 0.680341 14 1 0 -3.200494 2.034711 -0.161831 15 1 0 -2.635320 2.779927 1.376283 16 6 0 -0.781766 0.925935 2.037761 17 1 0 -0.857183 1.776576 2.715023 18 6 0 -0.609403 -1.263687 0.249162 19 1 0 -0.565009 -2.109358 -0.437775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874325 0.000000 3 C 1.458331 2.468969 0.000000 4 H 1.089872 3.962739 2.186246 0.000000 5 H 2.183677 3.470704 1.088821 2.459963 0.000000 6 S 4.459252 5.650987 5.262131 4.474551 5.750703 7 O 5.599470 6.406760 6.433147 5.705511 7.024104 8 O 3.745590 5.615509 4.737883 3.467693 5.112149 9 C 2.468633 1.487660 2.874328 3.470280 3.961456 10 C 3.673825 2.485479 4.215485 4.572062 5.301317 11 H 4.598103 2.769317 4.914233 5.558527 5.996774 12 H 4.044309 3.485953 4.875958 4.764970 5.933724 13 C 4.215942 1.343412 3.674424 5.303296 4.573499 14 H 4.914433 2.140155 4.598548 5.998099 5.559598 15 H 4.876108 2.136916 4.044651 5.935882 4.766975 16 C 2.438143 1.473523 1.346815 3.395316 2.134272 17 H 3.441842 2.187402 2.130044 4.307669 2.494306 18 C 1.346711 2.525802 2.438073 2.133494 3.393096 19 H 2.128475 3.498834 3.441083 2.489571 4.303914 6 7 8 9 10 6 S 0.000000 7 O 1.405954 0.000000 8 O 1.406334 2.624952 0.000000 9 C 4.835988 5.488741 4.744131 0.000000 10 C 5.113206 5.432301 5.234772 1.343404 0.000000 11 H 5.856162 6.033830 6.145797 2.140454 1.079934 12 H 4.937804 5.099331 5.031154 2.137026 1.079670 13 C 6.629624 7.222606 6.776889 2.485677 2.942159 14 H 6.926697 7.328612 7.188725 2.769045 2.700672 15 H 7.387502 8.030472 7.544671 3.485980 4.021031 16 C 5.767879 6.771446 5.530362 2.526303 3.777885 17 H 6.592117 7.594955 6.422523 3.497878 4.654447 18 C 4.231475 5.111690 3.752449 1.473107 2.442399 19 H 4.053523 4.793556 3.486789 2.189405 2.643321 11 12 13 14 15 11 H 0.000000 12 H 1.799769 0.000000 13 C 2.701054 4.021050 0.000000 14 H 2.087946 3.721092 1.080014 0.000000 15 H 3.721656 5.100168 1.079558 1.800156 0.000000 16 C 4.215137 4.661647 2.442459 3.452222 2.703794 17 H 4.917436 5.610090 2.639475 3.719412 2.441457 18 C 3.452200 2.704163 3.777644 4.214510 4.661068 19 H 3.723091 2.446091 4.655903 4.918865 5.610892 16 17 18 19 16 C 0.000000 17 H 1.089935 0.000000 18 C 2.832532 3.922379 0.000000 19 H 3.922789 5.012582 1.090419 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 -0.822050 -1.607191 -0.819216 2 6 0 -2.527134 0.354301 0.408377 3 6 0 -1.743353 -1.981424 0.247498 4 1 0 -0.213770 -2.397933 -1.258014 5 1 0 -1.757855 -3.027081 0.550684 6 16 0 3.113807 0.028090 0.492200 7 8 0 3.816887 1.245589 0.483082 8 8 0 2.854750 -1.034634 -0.391702 9 6 0 -1.535201 0.748433 -0.627896 10 6 0 -1.348889 2.023834 -1.006545 11 1 0 -1.896964 2.857819 -0.593822 12 1 0 -0.634656 2.321860 -1.759367 13 6 0 -3.390173 1.225907 0.956302 14 1 0 -3.436697 2.271183 0.688597 15 1 0 -4.114045 0.951754 1.708827 16 6 0 -2.540920 -1.060161 0.821146 17 1 0 -3.239419 -1.325713 1.614581 18 6 0 -0.733329 -0.328815 -1.233358 19 1 0 -0.054317 -0.038284 -2.035573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4815616 0.4188910 0.3718796 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 310.2597358119 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006432 -0.000491 -0.001290 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136309164282E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9996 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 0.000029045 -0.000040638 -0.000085002 2 6 0.000126452 -0.000059083 0.000005049 3 6 -0.000016517 0.000079986 -0.000008981 4 1 -0.000017213 -0.000029857 0.000000757 5 1 -0.000003526 0.000000145 -0.000001145 6 16 -0.000060073 -0.000157332 -0.000142516 7 8 -0.000028857 0.000053706 0.000376247 8 8 -0.000066368 0.000036911 -0.000034463 9 6 -0.000111063 -0.000082538 0.000125640 10 6 -0.000074900 -0.000043814 -0.000080764 11 1 -0.000007082 -0.000008177 -0.000010907 12 1 0.000002184 0.000004231 0.000000944 13 6 -0.000066368 0.000063611 0.000042308 14 1 -0.000003383 0.000012532 0.000001741 15 1 -0.000006979 -0.000006390 -0.000004598 16 6 -0.000011011 0.000011144 -0.000006589 17 1 0.000032407 0.000016744 -0.000026912 18 6 0.000235865 0.000079040 -0.000103227 19 1 0.000047389 0.000069780 -0.000047583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376247 RMS 0.000081876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472481 RMS 0.000086409 Search for a saddle point. Step number 33 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 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00016 0.00031 0.00265 0.00689 0.00976 Eigenvalues --- 0.01308 0.01672 0.01839 0.01945 0.01958 Eigenvalues --- 0.02168 0.02307 0.02548 0.02800 0.03888 Eigenvalues --- 0.04414 0.04470 0.06852 0.07292 0.08534 Eigenvalues --- 0.08584 0.08683 0.10196 0.10634 0.10751 Eigenvalues --- 0.10835 0.11130 0.12410 0.14825 0.14865 Eigenvalues --- 0.15784 0.17677 0.24276 0.26102 0.26486 Eigenvalues --- 0.26885 0.26955 0.27228 0.27967 0.27980 Eigenvalues --- 0.28129 0.36922 0.37797 0.38942 0.43367 Eigenvalues --- 0.50234 0.54941 0.61475 0.69619 0.75347 Eigenvalues --- 0.76842 Eigenvectors required to have negative eigenvalues: R11 D30 D29 D28 A11 1 0.74499 0.32208 0.31753 0.28731 -0.27149 D36 D39 A28 D27 D5 1 -0.13103 -0.13099 -0.12077 0.08857 0.08573 RFO step: Lambda0=7.112559309D-07 Lambda=-2.58495574D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04952297 RMS(Int)= 0.00150732 Iteration 2 RMS(Cart)= 0.00199011 RMS(Int)= 0.00014036 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00014035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75585 0.00005 0.00000 -0.00011 -0.00004 2.75580 R2 2.05956 0.00001 0.00000 0.00021 0.00021 2.05977 R3 2.54491 -0.00007 0.00000 0.00005 0.00010 2.54502 R4 2.81127 0.00003 0.00000 0.00032 0.00025 2.81152 R5 2.53868 0.00010 0.00000 0.00008 0.00008 2.53876 R6 2.78456 -0.00003 0.00000 -0.00016 -0.00021 2.78434 R7 2.05757 0.00000 0.00000 0.00000 0.00000 2.05758 R8 2.54511 -0.00002 0.00000 -0.00045 -0.00044 2.54467 R9 2.65687 -0.00017 0.00000 -0.00007 -0.00007 2.65680 R10 2.65759 -0.00005 0.00000 0.00034 0.00034 2.65793 R11 9.65969 -0.00026 0.00000 0.08804 0.08804 9.74774 R12 2.53867 0.00012 0.00000 0.00011 0.00011 2.53878 R13 2.78377 0.00001 0.00000 0.00009 0.00008 2.78385 R14 2.04078 0.00000 0.00000 -0.00004 -0.00004 2.04074 R15 2.04028 0.00000 0.00000 -0.00012 -0.00012 2.04016 R16 2.04093 0.00000 0.00000 0.00001 0.00001 2.04094 R17 2.04007 -0.00001 0.00000 -0.00002 -0.00002 2.04005 R18 2.05968 -0.00001 0.00000 -0.00002 -0.00002 2.05966 R19 2.06059 -0.00002 0.00000 0.00012 0.00012 2.06072 A1 2.04981 0.00004 0.00000 -0.00002 -0.00002 2.04980 A2 2.10616 -0.00003 0.00000 0.00073 0.00073 2.10689 A3 2.12720 0.00000 0.00000 -0.00072 -0.00071 2.12649 A4 2.14191 0.00006 0.00000 -0.00034 -0.00022 2.14169 A5 2.04393 0.00000 0.00000 0.00108 0.00081 2.04475 A6 2.09732 -0.00006 0.00000 -0.00071 -0.00058 2.09674 A7 2.04715 -0.00001 0.00000 -0.00011 -0.00008 2.04706 A8 2.10613 0.00001 0.00000 0.00022 0.00016 2.10630 A9 2.12990 -0.00001 0.00000 -0.00011 -0.00008 2.12982 A10 2.40747 -0.00002 0.00000 -0.00272 -0.00272 2.40475 A11 0.78175 -0.00047 0.00000 -0.07959 -0.07959 0.70216 A12 2.14163 0.00006 0.00000 -0.00058 -0.00047 2.14116 A13 2.04375 -0.00003 0.00000 0.00140 0.00118 2.04493 A14 2.09777 -0.00004 0.00000 -0.00078 -0.00068 2.09709 A15 2.15923 0.00002 0.00000 -0.00008 -0.00008 2.15915 A16 2.15356 -0.00001 0.00000 -0.00013 -0.00013 2.15343 A17 1.97039 -0.00001 0.00000 0.00020 0.00020 1.97059 A18 2.15857 0.00001 0.00000 -0.00002 -0.00002 2.15854 A19 2.15353 0.00000 0.00000 0.00000 0.00000 2.15352 A20 1.97108 -0.00001 0.00000 0.00003 0.00003 1.97111 A21 2.13147 0.00000 0.00000 0.00033 0.00016 2.13163 A22 2.03062 0.00000 0.00000 -0.00018 -0.00010 2.03052 A23 2.12106 0.00000 0.00000 -0.00013 -0.00004 2.12102 A24 1.82116 -0.00026 0.00000 -0.00463 -0.00485 1.81631 A25 2.13166 0.00004 0.00000 -0.00020 -0.00047 2.13119 A26 2.11786 0.00002 0.00000 -0.00059 -0.00084 2.11702 A27 1.69240 0.00025 0.00000 0.05059 0.05046 1.74286 A28 1.17089 0.00000 0.00000 -0.04831 -0.04816 1.12272 A29 2.03365 -0.00006 0.00000 0.00080 0.00131 2.03496 D1 0.01430 0.00002 0.00000 -0.01513 -0.01515 -0.00086 D2 -3.12330 0.00003 0.00000 -0.01636 -0.01642 -3.13972 D3 -3.12356 0.00003 0.00000 -0.01393 -0.01392 -3.13748 D4 0.02203 0.00004 0.00000 -0.01516 -0.01519 0.00684 D5 1.90000 0.00008 0.00000 0.05766 0.05752 1.95752 D6 0.01560 -0.00006 0.00000 -0.00315 -0.00316 0.01244 D7 -3.13261 -0.00006 0.00000 -0.00162 -0.00164 -3.13425 D8 -1.23768 0.00010 0.00000 0.05892 0.05881 -1.17888 D9 -3.12209 -0.00005 0.00000 -0.00190 -0.00187 -3.12396 D10 0.01289 -0.00005 0.00000 -0.00036 -0.00035 0.01254 D11 0.10532 0.00002 0.00000 -0.05693 -0.05697 0.04835 D12 -3.04624 0.00001 0.00000 -0.05212 -0.05214 -3.09838 D13 -3.04280 0.00003 0.00000 -0.05347 -0.05354 -3.09634 D14 0.08882 0.00002 0.00000 -0.04866 -0.04871 0.04011 D15 0.00520 0.00000 0.00000 -0.00162 -0.00164 0.00356 D16 -3.14142 0.00000 0.00000 -0.00059 -0.00060 3.14116 D17 -3.12967 -0.00001 0.00000 -0.00519 -0.00517 -3.13484 D18 0.00690 -0.00001 0.00000 -0.00415 -0.00414 0.00276 D19 -0.05686 -0.00004 0.00000 0.03336 0.03336 -0.02350 D20 3.09237 -0.00003 0.00000 0.03015 0.03016 3.12253 D21 3.07838 -0.00003 0.00000 0.03672 0.03671 3.11508 D22 -0.05558 -0.00002 0.00000 0.03352 0.03351 -0.02208 D23 0.00057 0.00001 0.00000 -0.00111 -0.00108 -0.00052 D24 3.13413 0.00000 0.00000 0.00227 0.00228 3.13641 D25 -3.13684 0.00003 0.00000 -0.00240 -0.00241 -3.13925 D26 -0.00327 0.00002 0.00000 0.00097 0.00095 -0.00232 D27 1.39857 -0.00012 0.00000 0.01366 0.01366 1.41223 D28 0.06465 0.00012 0.00000 -0.03497 -0.03482 0.02982 D29 2.25954 0.00018 0.00000 -0.01634 -0.01579 2.24376 D30 -2.00092 0.00002 0.00000 -0.03289 -0.03359 -2.03450 D31 0.00098 -0.00001 0.00000 -0.00137 -0.00137 -0.00039 D32 -3.13807 -0.00001 0.00000 0.00101 0.00101 -3.13706 D33 -3.13034 0.00000 0.00000 -0.00634 -0.00635 -3.13669 D34 0.01380 0.00000 0.00000 -0.00396 -0.00397 0.00983 D35 -0.07139 0.00003 0.00000 0.03533 0.03537 -0.03602 D36 -2.02283 0.00015 0.00000 0.00445 0.00418 -2.01865 D37 3.07652 0.00003 0.00000 0.03387 0.03392 3.11044 D38 3.06049 0.00002 0.00000 0.04001 0.04007 3.10056 D39 1.10905 0.00014 0.00000 0.00913 0.00888 1.11793 D40 -0.07479 0.00002 0.00000 0.03855 0.03863 -0.03616 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.224409 0.001800 NO RMS Displacement 0.049895 0.001200 NO Predicted change in Energy=-1.328793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164462 -1.207634 1.352920 2 6 0 -1.659592 0.957922 0.857429 3 6 0 0.048038 -0.099085 2.293253 4 1 0 0.872105 -2.000274 1.595882 5 1 0 0.675357 -0.130935 3.182629 6 16 0 2.827300 -0.743532 -2.157324 7 8 0 2.876108 -0.638413 -3.558457 8 8 0 2.730192 -1.761759 -1.191885 9 6 0 -1.517624 -0.157390 -0.116972 10 6 0 -2.201606 -0.202646 -1.272401 11 1 0 -2.902226 0.557650 -1.584317 12 1 0 -2.110454 -1.008071 -1.985516 13 6 0 -2.521339 1.972943 0.678564 14 1 0 -3.176062 2.059118 -0.176041 15 1 0 -2.633569 2.787279 1.378337 16 6 0 -0.807557 0.913943 2.058696 17 1 0 -0.909114 1.746795 2.754383 18 6 0 -0.575478 -1.236062 0.227994 19 1 0 -0.500966 -2.063570 -0.478287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874425 0.000000 3 C 1.458308 2.468776 0.000000 4 H 1.089984 3.963044 2.186305 0.000000 5 H 2.183605 3.470469 1.088822 2.459858 0.000000 6 S 4.430340 5.667088 5.286516 4.414606 5.789753 7 O 5.639030 6.528469 6.521608 5.695429 7.109366 8 O 3.655962 5.555768 4.701556 3.358724 5.100814 9 C 2.468402 1.487795 2.874696 3.469999 3.961973 10 C 3.674315 2.485332 4.217287 4.572331 5.303711 11 H 4.598714 2.768841 4.916392 5.558976 5.999752 12 H 4.044777 3.485791 4.877828 4.765137 5.936315 13 C 4.217150 1.343454 3.674536 5.305034 4.573348 14 H 4.916146 2.140181 4.598921 6.000502 5.559715 15 H 4.877392 2.136942 4.044649 5.937822 4.766596 16 C 2.438038 1.473411 1.346582 3.395308 2.134017 17 H 3.441703 2.187230 2.129801 4.307597 2.493955 18 C 1.346766 2.526867 2.438602 2.133221 3.393488 19 H 2.128083 3.500852 3.441226 2.488274 4.303617 6 7 8 9 10 6 S 0.000000 7 O 1.405918 0.000000 8 O 1.406516 2.623711 0.000000 9 C 4.835801 5.601793 4.666196 0.000000 10 C 5.134739 5.585618 5.173002 1.343464 0.000000 11 H 5.903294 6.222293 6.103916 2.140445 1.079912 12 H 4.947820 5.241812 4.962837 2.136952 1.079606 13 C 6.635468 7.341931 6.710078 2.485686 2.939673 14 H 6.915251 7.439501 7.107382 2.768901 2.695765 15 H 7.401934 8.152536 7.487972 3.486023 4.019036 16 C 5.808118 6.894317 5.499211 2.526951 3.779729 17 H 6.654877 7.737511 6.413075 3.498698 4.656807 18 C 4.184643 5.158280 3.635914 1.473151 2.442012 19 H 3.954621 4.787813 3.322755 2.190357 2.643072 11 12 13 14 15 11 H 0.000000 12 H 1.799818 0.000000 13 C 2.696063 4.019028 0.000000 14 H 2.076688 3.717172 1.080017 0.000000 15 H 3.717625 5.098414 1.079547 1.800168 0.000000 16 C 4.217360 4.663403 2.441986 3.451854 2.703072 17 H 4.920456 5.612410 2.638075 3.718062 2.439233 18 C 3.451902 2.703286 3.779828 4.217166 4.663292 19 H 3.722922 2.444641 4.659790 4.923824 5.614782 16 17 18 19 16 C 0.000000 17 H 1.089926 0.000000 18 C 2.833346 3.923186 0.000000 19 H 3.923756 5.013544 1.090484 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 -0.803914 -1.594366 -0.795119 2 6 0 -2.541695 0.355617 0.404882 3 6 0 -1.767369 -1.981953 0.228694 4 1 0 -0.173305 -2.378493 -1.214097 5 1 0 -1.798914 -3.032731 0.512249 6 16 0 3.115393 0.028311 0.483108 7 8 0 3.934908 1.170405 0.508057 8 8 0 2.783372 -0.995958 -0.421835 9 6 0 -1.537085 0.755892 -0.616916 10 6 0 -1.371087 2.029485 -1.010997 11 1 0 -1.946725 2.856764 -0.623103 12 1 0 -0.648737 2.332013 -1.754124 13 6 0 -3.392360 1.229745 0.968030 14 1 0 -3.417909 2.281775 0.725095 15 1 0 -4.125585 0.951337 1.709846 16 6 0 -2.580435 -1.066337 0.788922 17 1 0 -3.308694 -1.341594 1.551687 18 6 0 -0.703045 -0.312185 -1.194637 19 1 0 0.009279 -0.013013 -1.964212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5089793 0.4149435 0.3692462 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 310.3538026121 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004037 -0.000019 0.002316 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136513261385E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 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 0.000089143 -0.000094491 -0.000112572 2 6 0.000114116 -0.000136867 -0.000054511 3 6 0.000154536 -0.000135549 -0.000009000 4 1 -0.000024639 -0.000060043 -0.000020857 5 1 -0.000000771 -0.000009647 0.000009816 6 16 0.000026490 -0.000269360 -0.000057688 7 8 -0.000071351 0.000154436 0.000234277 8 8 -0.000081244 0.000035727 0.000009744 9 6 -0.000143996 -0.000181406 0.000114003 10 6 -0.000091718 -0.000083907 -0.000136657 11 1 -0.000009019 -0.000002952 -0.000028975 12 1 0.000004192 0.000015747 -0.000002416 13 6 -0.000096622 0.000115812 0.000048306 14 1 -0.000004698 0.000026455 0.000000907 15 1 -0.000007511 -0.000007394 -0.000008544 16 6 -0.000141254 0.000176796 -0.000059119 17 1 0.000016977 0.000023217 -0.000002457 18 6 0.000283190 0.000342363 0.000094190 19 1 -0.000015822 0.000091065 -0.000018446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342363 RMS 0.000109102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355661 RMS 0.000101185 Search for a saddle point. Step number 34 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 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00017 0.00019 0.00267 0.00689 0.00975 Eigenvalues --- 0.01307 0.01672 0.01839 0.01945 0.01958 Eigenvalues --- 0.02168 0.02306 0.02546 0.02801 0.03872 Eigenvalues --- 0.04414 0.04470 0.06834 0.07284 0.08525 Eigenvalues --- 0.08566 0.08654 0.10199 0.10633 0.10752 Eigenvalues --- 0.10836 0.11128 0.12407 0.14834 0.14889 Eigenvalues --- 0.15841 0.17679 0.24250 0.26109 0.26485 Eigenvalues --- 0.26885 0.26956 0.27234 0.27966 0.27977 Eigenvalues --- 0.28129 0.36939 0.37819 0.38950 0.43391 Eigenvalues --- 0.50232 0.54938 0.61485 0.69631 0.75354 Eigenvalues --- 0.76843 Eigenvectors required to have negative eigenvalues: R11 D29 A11 D30 D28 1 0.75480 0.30700 -0.30358 0.29521 0.26171 A28 D36 D5 D39 D8 1 -0.14071 -0.11729 0.11505 -0.11429 0.11267 RFO step: Lambda0=4.541665294D-06 Lambda=-4.53917261D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08913798 RMS(Int)= 0.00212650 Iteration 2 RMS(Cart)= 0.00379290 RMS(Int)= 0.00030822 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00030814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75580 -0.00002 0.00000 -0.00041 -0.00016 2.75564 R2 2.05977 0.00002 0.00000 0.00043 0.00043 2.06021 R3 2.54502 -0.00014 0.00000 -0.00054 -0.00045 2.54456 R4 2.81152 0.00001 0.00000 -0.00009 -0.00034 2.81118 R5 2.53876 0.00017 0.00000 0.00036 0.00036 2.53912 R6 2.78434 0.00003 0.00000 0.00057 0.00050 2.78485 R7 2.05758 0.00001 0.00000 0.00000 0.00000 2.05758 R8 2.54467 0.00025 0.00000 0.00102 0.00118 2.54585 R9 2.65680 -0.00003 0.00000 -0.00005 -0.00005 2.65675 R10 2.65793 -0.00001 0.00000 0.00037 0.00037 2.65830 R11 9.74774 -0.00023 0.00000 -0.10412 -0.10412 9.64362 R12 2.53878 0.00020 0.00000 0.00038 0.00038 2.53916 R13 2.78385 -0.00003 0.00000 -0.00092 -0.00107 2.78278 R14 2.04074 0.00001 0.00000 0.00006 0.00006 2.04080 R15 2.04016 -0.00001 0.00000 -0.00025 -0.00025 2.03991 R16 2.04094 0.00000 0.00000 0.00000 0.00000 2.04094 R17 2.04005 -0.00001 0.00000 -0.00012 -0.00012 2.03993 R18 2.05966 0.00001 0.00000 0.00013 0.00013 2.05979 R19 2.06072 -0.00006 0.00000 -0.00013 -0.00013 2.06059 A1 2.04980 0.00011 0.00000 0.00219 0.00236 2.05215 A2 2.10689 -0.00011 0.00000 -0.00173 -0.00207 2.10482 A3 2.12649 0.00000 0.00000 -0.00046 -0.00029 2.12620 A4 2.14169 0.00011 0.00000 0.00071 0.00121 2.14290 A5 2.04475 -0.00004 0.00000 0.00069 -0.00035 2.04440 A6 2.09674 -0.00007 0.00000 -0.00137 -0.00087 2.09587 A7 2.04706 0.00001 0.00000 0.00031 0.00044 2.04750 A8 2.10630 -0.00003 0.00000 -0.00026 -0.00051 2.10579 A9 2.12982 0.00002 0.00000 -0.00005 0.00008 2.12990 A10 2.40475 0.00008 0.00000 -0.00116 -0.00116 2.40359 A11 0.70216 -0.00036 0.00000 -0.03422 -0.03422 0.66794 A12 2.14116 0.00013 0.00000 0.00102 0.00156 2.14272 A13 2.04493 -0.00007 0.00000 -0.00073 -0.00184 2.04309 A14 2.09709 -0.00006 0.00000 -0.00025 0.00029 2.09738 A15 2.15915 0.00003 0.00000 -0.00003 -0.00003 2.15913 A16 2.15343 -0.00001 0.00000 0.00007 0.00007 2.15351 A17 1.97059 -0.00002 0.00000 -0.00005 -0.00005 1.97053 A18 2.15854 0.00003 0.00000 0.00009 0.00009 2.15863 A19 2.15352 -0.00001 0.00000 0.00003 0.00003 2.15355 A20 1.97111 -0.00002 0.00000 -0.00011 -0.00011 1.97100 A21 2.13163 0.00002 0.00000 0.00121 0.00063 2.13226 A22 2.03052 -0.00001 0.00000 -0.00039 -0.00010 2.03042 A23 2.12102 -0.00001 0.00000 -0.00080 -0.00052 2.12050 A24 1.81631 -0.00032 0.00000 -0.03805 -0.03819 1.77812 A25 2.13119 0.00023 0.00000 0.00388 0.00348 2.13467 A26 2.11702 -0.00004 0.00000 -0.00236 -0.00270 2.11432 A27 1.74286 0.00024 0.00000 0.06999 0.07020 1.81305 A28 1.12272 0.00002 0.00000 -0.03100 -0.03062 1.09211 A29 2.03496 -0.00018 0.00000 -0.00150 -0.00077 2.03420 D1 -0.00086 0.00002 0.00000 -0.03076 -0.03081 -0.03166 D2 -3.13972 0.00005 0.00000 -0.03082 -0.03095 3.11252 D3 -3.13748 0.00002 0.00000 -0.03043 -0.03041 3.11530 D4 0.00684 0.00005 0.00000 -0.03049 -0.03055 -0.02371 D5 1.95752 0.00011 0.00000 0.06099 0.06070 2.01822 D6 0.01244 -0.00007 0.00000 -0.00178 -0.00183 0.01060 D7 -3.13425 -0.00004 0.00000 0.00354 0.00350 -3.13075 D8 -1.17888 0.00011 0.00000 0.06133 0.06111 -1.11777 D9 -3.12396 -0.00007 0.00000 -0.00145 -0.00143 -3.12539 D10 0.01254 -0.00004 0.00000 0.00388 0.00390 0.01644 D11 0.04835 0.00002 0.00000 -0.11129 -0.11133 -0.06297 D12 -3.09838 0.00000 0.00000 -0.10338 -0.10336 3.08144 D13 -3.09634 0.00004 0.00000 -0.10266 -0.10274 3.08411 D14 0.04011 0.00001 0.00000 -0.09475 -0.09477 -0.05466 D15 0.00356 0.00000 0.00000 -0.00259 -0.00261 0.00095 D16 3.14116 0.00000 0.00000 -0.00009 -0.00011 3.14105 D17 -3.13484 -0.00001 0.00000 -0.01147 -0.01145 3.13690 D18 0.00276 -0.00001 0.00000 -0.00897 -0.00895 -0.00619 D19 -0.02350 -0.00004 0.00000 0.06803 0.06809 0.04459 D20 3.12253 -0.00002 0.00000 0.06319 0.06325 -3.09740 D21 3.11508 -0.00003 0.00000 0.07643 0.07644 -3.09166 D22 -0.02208 -0.00001 0.00000 0.07159 0.07160 0.04953 D23 -0.00052 0.00001 0.00000 -0.00496 -0.00489 -0.00541 D24 3.13641 -0.00001 0.00000 0.00012 0.00020 3.13661 D25 -3.13925 0.00004 0.00000 -0.00502 -0.00504 3.13889 D26 -0.00232 0.00002 0.00000 0.00006 0.00005 -0.00227 D27 1.41223 -0.00015 0.00000 -0.04226 -0.04226 1.36997 D28 0.02982 0.00010 0.00000 -0.12277 -0.12169 -0.09187 D29 2.24376 0.00033 0.00000 -0.10285 -0.10299 2.14077 D30 -2.03450 0.00001 0.00000 -0.13499 -0.13594 -2.17044 D31 -0.00039 -0.00001 0.00000 -0.00216 -0.00213 -0.00252 D32 -3.13706 -0.00002 0.00000 -0.00060 -0.00057 -3.13762 D33 -3.13669 0.00002 0.00000 -0.01030 -0.01033 3.13617 D34 0.00983 0.00000 0.00000 -0.00873 -0.00877 0.00106 D35 -0.03602 0.00004 0.00000 0.06499 0.06511 0.02909 D36 -2.01865 0.00015 0.00000 0.05821 0.05763 -1.96103 D37 3.11044 0.00001 0.00000 0.05990 0.06002 -3.11273 D38 3.10056 0.00001 0.00000 0.07269 0.07286 -3.10976 D39 1.11793 0.00013 0.00000 0.06591 0.06538 1.18331 D40 -0.03616 -0.00001 0.00000 0.06760 0.06777 0.03161 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.263145 0.001800 NO RMS Displacement 0.088438 0.001200 NO Predicted change in Energy=-2.377207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198001 -1.201317 1.291426 2 6 0 -1.649150 0.956169 0.843495 3 6 0 0.056933 -0.125034 2.265145 4 1 0 0.935491 -1.976796 1.499529 5 1 0 0.676423 -0.175719 3.159125 6 16 0 2.812795 -0.695240 -2.085763 7 8 0 2.958328 -0.691862 -3.484098 8 8 0 2.671565 -1.643583 -1.056425 9 6 0 -1.542361 -0.168276 -0.124605 10 6 0 -2.299578 -0.249227 -1.231632 11 1 0 -3.041476 0.486242 -1.505404 12 1 0 -2.232923 -1.062096 -1.938787 13 6 0 -2.459742 2.009806 0.648117 14 1 0 -3.094099 2.124897 -0.218363 15 1 0 -2.545306 2.830605 1.344003 16 6 0 -0.811697 0.882843 2.053876 17 1 0 -0.931549 1.691787 2.774523 18 6 0 -0.557361 -1.220598 0.176892 19 1 0 -0.466318 -2.026320 -0.552169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875300 0.000000 3 C 1.458223 2.469981 0.000000 4 H 1.090214 3.963966 2.187934 0.000000 5 H 2.183812 3.471541 1.088823 2.462774 0.000000 6 S 4.301008 5.587187 5.181729 4.245112 5.687076 7 O 5.539366 6.532451 6.464765 5.529869 7.043145 8 O 3.438971 5.388597 4.491672 3.107714 4.889384 9 C 2.470056 1.487615 2.875851 3.471067 3.963072 10 C 3.675622 2.486401 4.218533 4.572680 5.304784 11 H 4.600470 2.770691 4.918418 5.559895 6.001566 12 H 4.045127 3.486442 4.877968 4.764193 5.936216 13 C 4.217672 1.343646 3.675048 5.305234 4.573534 14 H 4.917426 2.140408 4.599892 6.001052 5.560314 15 H 4.876975 2.137081 4.044249 5.937275 4.765731 16 C 2.438144 1.473677 1.347208 3.396690 2.134627 17 H 3.441730 2.187453 2.130117 4.309287 2.494208 18 C 1.346525 2.524812 2.436887 2.133028 3.392301 19 H 2.126215 3.498887 3.438886 2.485353 4.301660 6 7 8 9 10 6 S 0.000000 7 O 1.405892 0.000000 8 O 1.406711 2.623280 0.000000 9 C 4.805332 5.640615 4.560920 0.000000 10 C 5.202387 5.737168 5.165964 1.343666 0.000000 11 H 6.000434 6.426570 6.113638 2.140641 1.079944 12 H 5.061171 5.429009 5.017039 2.137065 1.079475 13 C 6.526180 7.330054 6.525567 2.486509 2.943185 14 H 6.806743 7.431758 6.938780 2.770437 2.700822 15 H 7.273522 8.124550 7.279845 3.486544 4.022392 16 C 5.723976 6.882001 5.309418 2.526757 3.780203 17 H 6.583342 7.744886 6.227623 3.498266 4.657071 18 C 4.093111 5.103183 3.482233 1.472585 2.441888 19 H 3.856977 4.701615 3.201104 2.189294 2.642077 11 12 13 14 15 11 H 0.000000 12 H 1.799702 0.000000 13 C 2.701354 4.022450 0.000000 14 H 2.084330 3.722688 1.080020 0.000000 15 H 3.723082 5.101707 1.079485 1.800051 0.000000 16 C 4.218729 4.663049 2.441773 3.451829 2.702424 17 H 4.921676 5.611838 2.637823 3.717737 2.438750 18 C 3.451702 2.703466 3.778441 4.217061 4.661150 19 H 3.721970 2.444040 4.658835 4.924354 5.613143 16 17 18 19 16 C 0.000000 17 H 1.089993 0.000000 18 C 2.830586 3.920419 0.000000 19 H 3.920968 5.010752 1.090416 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 -0.708507 -1.534379 -0.832183 2 6 0 -2.513046 0.314594 0.429676 3 6 0 -1.683499 -1.994982 0.149473 4 1 0 -0.029790 -2.275160 -1.255447 5 1 0 -1.696138 -3.059094 0.379786 6 16 0 3.067357 0.045755 0.488688 7 8 0 3.968739 1.124659 0.485946 8 8 0 2.655248 -0.968302 -0.394878 9 6 0 -1.553519 0.775915 -0.609308 10 6 0 -1.488035 2.052544 -1.023277 11 1 0 -2.121295 2.839635 -0.641507 12 1 0 -0.798384 2.397417 -1.778732 13 6 0 -3.336986 1.151804 1.082047 14 1 0 -3.370259 2.216968 0.906655 15 1 0 -4.037176 0.827816 1.837066 16 6 0 -2.529773 -1.126655 0.736669 17 1 0 -3.266911 -1.456587 1.468692 18 6 0 -0.655457 -0.237043 -1.188883 19 1 0 0.063277 0.115272 -1.929357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5180188 0.4237722 0.3781363 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 311.4949176362 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015555 -0.002027 -0.004794 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136711875965E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9996 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 -0.000091541 0.000210678 0.000176409 2 6 0.000070414 0.000216981 0.000125151 3 6 -0.000276114 0.000443444 -0.000050386 4 1 0.000034859 0.000016496 -0.000030642 5 1 -0.000007572 0.000026830 -0.000035984 6 16 0.000081204 -0.000312233 0.000081818 7 8 -0.000098484 0.000185389 0.000156257 8 8 0.000026318 -0.000022870 -0.000073770 9 6 -0.000354813 -0.000101543 0.000126404 10 6 -0.000018471 0.000193505 0.000113366 11 1 0.000017612 -0.000040865 0.000032429 12 1 0.000020615 -0.000022258 0.000010046 13 6 -0.000006954 -0.000137823 -0.000093682 14 1 0.000030561 -0.000010934 0.000035596 15 1 -0.000005467 -0.000018491 0.000005139 16 6 0.000200562 -0.000316601 0.000127099 17 1 0.000050945 -0.000007754 -0.000078648 18 6 0.000359049 -0.000308564 -0.000506078 19 1 -0.000032724 0.000006614 -0.000120525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506078 RMS 0.000163094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523539 RMS 0.000134383 Search for a saddle point. Step number 35 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 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00017 0.00017 0.00269 0.00692 0.00975 Eigenvalues --- 0.01307 0.01672 0.01839 0.01945 0.01959 Eigenvalues --- 0.02168 0.02305 0.02547 0.02803 0.03864 Eigenvalues --- 0.04414 0.04471 0.06820 0.07276 0.08507 Eigenvalues --- 0.08554 0.08640 0.10200 0.10632 0.10752 Eigenvalues --- 0.10836 0.11124 0.12431 0.14818 0.14932 Eigenvalues --- 0.15938 0.17683 0.24235 0.26119 0.26483 Eigenvalues --- 0.26885 0.26956 0.27246 0.27965 0.27973 Eigenvalues --- 0.28129 0.36962 0.37846 0.38962 0.43424 Eigenvalues --- 0.50231 0.54936 0.61492 0.69648 0.75364 Eigenvalues --- 0.76847 Eigenvectors required to have negative eigenvalues: R11 A11 D29 D30 A28 1 -0.73377 0.35666 -0.24081 -0.19015 0.18007 D5 D8 D28 A27 D11 1 -0.17590 -0.17556 -0.17343 -0.11675 0.11125 RFO step: Lambda0=1.597091324D-05 Lambda=-2.93284257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08703709 RMS(Int)= 0.00660984 Iteration 2 RMS(Cart)= 0.00946581 RMS(Int)= 0.00007564 Iteration 3 RMS(Cart)= 0.00001760 RMS(Int)= 0.00007470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75564 0.00015 0.00000 0.00031 0.00032 2.75596 R2 2.06021 0.00001 0.00000 0.00038 0.00038 2.06058 R3 2.54456 0.00016 0.00000 0.00019 0.00023 2.54479 R4 2.81118 0.00002 0.00000 0.00038 0.00038 2.81156 R5 2.53912 -0.00013 0.00000 -0.00029 -0.00029 2.53883 R6 2.78485 -0.00012 0.00000 0.00003 0.00000 2.78484 R7 2.05758 -0.00004 0.00000 0.00000 0.00000 2.05758 R8 2.54585 -0.00047 0.00000 -0.00085 -0.00088 2.54498 R9 2.65675 0.00000 0.00000 -0.00017 -0.00017 2.65658 R10 2.65830 -0.00004 0.00000 0.00004 0.00004 2.65834 R11 9.64362 -0.00013 0.00000 -0.25506 -0.25506 9.38856 R12 2.53916 -0.00015 0.00000 -0.00034 -0.00034 2.53882 R13 2.78278 0.00021 0.00000 0.00038 0.00041 2.78319 R14 2.04080 -0.00005 0.00000 -0.00016 -0.00016 2.04064 R15 2.03991 0.00001 0.00000 0.00017 0.00017 2.04008 R16 2.04094 -0.00005 0.00000 -0.00013 -0.00013 2.04082 R17 2.03993 -0.00001 0.00000 -0.00004 -0.00004 2.03989 R18 2.05979 -0.00006 0.00000 -0.00022 -0.00022 2.05957 R19 2.06059 0.00007 0.00000 -0.00069 -0.00069 2.05990 A1 2.05215 -0.00004 0.00000 -0.00095 -0.00100 2.05116 A2 2.10482 0.00010 0.00000 0.00095 0.00102 2.10584 A3 2.12620 -0.00006 0.00000 -0.00002 -0.00006 2.12614 A4 2.14290 -0.00017 0.00000 -0.00091 -0.00090 2.14200 A5 2.04440 0.00007 0.00000 0.00012 0.00011 2.04451 A6 2.09587 0.00010 0.00000 0.00079 0.00080 2.09667 A7 2.04750 -0.00004 0.00000 -0.00045 -0.00045 2.04705 A8 2.10579 0.00011 0.00000 0.00012 0.00013 2.10592 A9 2.12990 -0.00007 0.00000 0.00033 0.00032 2.13022 A10 2.40359 -0.00018 0.00000 -0.00166 -0.00166 2.40193 A11 0.66794 0.00014 0.00000 0.11110 0.11110 0.77904 A12 2.14272 -0.00020 0.00000 -0.00112 -0.00115 2.14156 A13 2.04309 0.00008 0.00000 0.00028 0.00034 2.04343 A14 2.09738 0.00012 0.00000 0.00084 0.00081 2.09819 A15 2.15913 0.00001 0.00000 0.00016 0.00016 2.15929 A16 2.15351 -0.00003 0.00000 -0.00014 -0.00014 2.15337 A17 1.97053 0.00003 0.00000 -0.00002 -0.00002 1.97051 A18 2.15863 0.00000 0.00000 -0.00007 -0.00007 2.15856 A19 2.15355 -0.00001 0.00000 0.00005 0.00005 2.15360 A20 1.97100 0.00001 0.00000 0.00003 0.00003 1.97103 A21 2.13226 -0.00002 0.00000 -0.00052 -0.00055 2.13171 A22 2.03042 0.00000 0.00000 -0.00006 -0.00004 2.03038 A23 2.12050 0.00002 0.00000 0.00057 0.00059 2.12109 A24 1.77812 -0.00031 0.00000 -0.02710 -0.02731 1.75081 A25 2.13467 -0.00033 0.00000 -0.00149 -0.00166 2.13301 A26 2.11432 0.00027 0.00000 0.00342 0.00360 2.11793 A27 1.81305 0.00052 0.00000 -0.01184 -0.01208 1.80097 A28 1.09211 -0.00002 0.00000 0.04752 0.04764 1.13975 A29 2.03420 0.00006 0.00000 -0.00193 -0.00195 2.03224 D1 -0.03166 0.00002 0.00000 -0.00574 -0.00572 -0.03739 D2 3.11252 0.00004 0.00000 -0.00720 -0.00717 3.10534 D3 3.11530 0.00006 0.00000 -0.00089 -0.00089 3.11441 D4 -0.02371 0.00008 0.00000 -0.00236 -0.00233 -0.02604 D5 2.01822 0.00016 0.00000 -0.04307 -0.04296 1.97527 D6 0.01060 -0.00009 0.00000 -0.00537 -0.00540 0.00521 D7 -3.13075 -0.00006 0.00000 -0.00308 -0.00312 -3.13387 D8 -1.11777 0.00020 0.00000 -0.03802 -0.03790 -1.15567 D9 -3.12539 -0.00005 0.00000 -0.00031 -0.00034 -3.12573 D10 0.01644 -0.00001 0.00000 0.00197 0.00193 0.01837 D11 -0.06297 0.00004 0.00000 -0.01391 -0.01391 -0.07689 D12 3.08144 0.00001 0.00000 -0.01277 -0.01278 3.06866 D13 3.08411 0.00005 0.00000 -0.01412 -0.01412 3.06999 D14 -0.05466 0.00002 0.00000 -0.01297 -0.01298 -0.06765 D15 0.00095 0.00001 0.00000 -0.00130 -0.00130 -0.00035 D16 3.14105 -0.00001 0.00000 -0.00082 -0.00082 3.14024 D17 3.13690 -0.00001 0.00000 -0.00109 -0.00109 3.13580 D18 -0.00619 -0.00002 0.00000 -0.00060 -0.00061 -0.00679 D19 0.04459 -0.00004 0.00000 0.00617 0.00616 0.05075 D20 -3.09740 -0.00005 0.00000 0.00497 0.00497 -3.09244 D21 -3.09166 -0.00002 0.00000 0.00598 0.00596 -3.08570 D22 0.04953 -0.00004 0.00000 0.00477 0.00477 0.05430 D23 -0.00541 -0.00002 0.00000 0.00170 0.00170 -0.00370 D24 3.13661 0.00000 0.00000 0.00297 0.00296 3.13957 D25 3.13889 0.00001 0.00000 0.00017 0.00019 3.13908 D26 -0.00227 0.00003 0.00000 0.00143 0.00144 -0.00083 D27 1.36997 0.00003 0.00000 -0.04393 -0.04393 1.32604 D28 -0.09187 0.00047 0.00000 -0.05909 -0.05950 -0.15137 D29 2.14077 0.00018 0.00000 -0.07914 -0.07892 2.06185 D30 -2.17044 0.00001 0.00000 -0.07359 -0.07339 -2.24383 D31 -0.00252 -0.00004 0.00000 -0.00104 -0.00104 -0.00356 D32 -3.13762 -0.00001 0.00000 -0.00159 -0.00159 -3.13922 D33 3.13617 -0.00001 0.00000 -0.00222 -0.00221 3.13395 D34 0.00106 0.00002 0.00000 -0.00277 -0.00276 -0.00170 D35 0.02909 0.00004 0.00000 0.01301 0.01302 0.04211 D36 -1.96103 0.00021 0.00000 0.05873 0.05872 -1.90230 D37 -3.11273 0.00000 0.00000 0.01082 0.01085 -3.10188 D38 -3.10976 0.00001 0.00000 0.01413 0.01413 -3.09563 D39 1.18331 0.00018 0.00000 0.05984 0.05984 1.24314 D40 0.03161 -0.00003 0.00000 0.01194 0.01196 0.04357 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.306969 0.001800 NO RMS Displacement 0.089454 0.001200 NO Predicted change in Energy=-6.226755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179182 -1.242548 1.254981 2 6 0 -1.625360 0.951269 0.815739 3 6 0 0.081653 -0.151724 2.218051 4 1 0 0.907100 -2.029020 1.456465 5 1 0 0.717411 -0.206422 3.100294 6 16 0 2.829144 -0.592430 -1.972098 7 8 0 2.842316 -0.652020 -3.376576 8 8 0 2.794496 -1.495403 -0.893984 9 6 0 -1.570350 -0.191795 -0.135032 10 6 0 -2.363224 -0.275281 -1.216392 11 1 0 -3.098996 0.470150 -1.479209 12 1 0 -2.334025 -1.100324 -1.912026 13 6 0 -2.409581 2.023940 0.617376 14 1 0 -3.056540 2.142581 -0.239168 15 1 0 -2.458787 2.858373 1.300418 16 6 0 -0.766315 0.873775 2.010626 17 1 0 -0.851995 1.695241 2.721737 18 6 0 -0.598319 -1.259427 0.155591 19 1 0 -0.539835 -2.072656 -0.567908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874394 0.000000 3 C 1.458393 2.469203 0.000000 4 H 1.090412 3.963080 2.187605 0.000000 5 H 2.183672 3.471025 1.088822 2.461710 0.000000 6 S 4.225991 5.477011 5.029938 4.184865 5.507957 7 O 5.375159 6.332943 6.258706 5.385117 6.831078 8 O 3.394386 5.333337 4.341630 3.061311 4.682949 9 C 2.469227 1.487813 2.875364 3.470737 3.962499 10 C 3.675204 2.485644 4.217593 4.573269 5.303662 11 H 4.599519 2.769452 4.916603 5.559931 5.999546 12 H 4.045538 3.485964 4.877795 4.765932 5.935796 13 C 4.216417 1.343493 3.674496 5.303860 4.573562 14 H 4.915433 2.140170 4.598915 5.998989 5.559903 15 H 4.876320 2.136951 4.044326 5.936342 4.766629 16 C 2.437988 1.473675 1.346745 3.396120 2.134395 17 H 3.441701 2.187331 2.129948 4.308764 2.494527 18 C 1.346644 2.525428 2.437849 2.133268 3.392821 19 H 2.128142 3.498137 3.440609 2.488697 4.303394 6 7 8 9 10 6 S 0.000000 7 O 1.405803 0.000000 8 O 1.406731 2.622374 0.000000 9 C 4.784440 5.494637 4.618147 0.000000 10 C 5.256650 5.648538 5.309870 1.343488 0.000000 11 H 6.042753 6.337070 6.240123 2.140500 1.079860 12 H 5.188438 5.398185 5.243494 2.136898 1.079563 13 C 6.402734 7.120030 6.461610 2.485942 2.941304 14 H 6.717486 7.242212 6.920862 2.769281 2.698464 15 H 7.111935 7.892961 7.167130 3.486168 4.020355 16 C 5.562299 6.661247 5.170023 2.527006 3.779431 17 H 6.388765 7.506463 6.045705 3.498295 4.655710 18 C 4.088943 4.968211 3.559281 1.472802 2.442494 19 H 3.938635 4.620149 3.399605 2.187916 2.641181 11 12 13 14 15 11 H 0.000000 12 H 1.799694 0.000000 13 C 2.699116 4.020524 0.000000 14 H 2.082434 3.719801 1.079953 0.000000 15 H 3.720189 5.099672 1.079466 1.799998 0.000000 16 C 4.217020 4.662830 2.442202 3.452039 2.703236 17 H 4.919127 5.611004 2.638646 3.718479 2.440247 18 C 3.452158 2.704262 3.778150 4.215726 4.661357 19 H 3.720972 2.443604 4.656494 4.920375 5.611422 16 17 18 19 16 C 0.000000 17 H 1.089875 0.000000 18 C 2.831948 3.921673 0.000000 19 H 3.921936 5.011612 1.090051 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 -0.643105 -1.480369 -0.929861 2 6 0 -2.456589 0.259148 0.465666 3 6 0 -1.547861 -2.005220 0.086435 4 1 0 0.047524 -2.181096 -1.399979 5 1 0 -1.504107 -3.073996 0.289751 6 16 0 3.016768 0.064486 0.511578 7 8 0 3.801808 1.226626 0.414484 8 8 0 2.662363 -1.021696 -0.309091 9 6 0 -1.577459 0.783339 -0.614122 10 6 0 -1.599430 2.067353 -1.008816 11 1 0 -2.251619 2.814645 -0.581847 12 1 0 -0.968160 2.458800 -1.792222 13 6 0 -3.274317 1.047329 1.183346 14 1 0 -3.358865 2.113927 1.036649 15 1 0 -3.917313 0.678419 1.968016 16 6 0 -2.397959 -1.188121 0.737131 17 1 0 -3.081376 -1.565414 1.497670 18 6 0 -0.661946 -0.174315 -1.257457 19 1 0 0.004255 0.228651 -2.020350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4747125 0.4393226 0.3917475 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 312.3420970218 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.011961 -0.002721 -0.010746 Ang= -1.87 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) = -0.136906713451E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9996 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 0.000109992 0.000066865 -0.000162183 2 6 0.000060249 -0.000034815 0.000079626 3 6 -0.000026446 -0.000035483 -0.000038821 4 1 0.000052310 0.000038794 0.000030293 5 1 0.000043511 0.000010514 -0.000007582 6 16 -0.000005433 -0.000322132 0.000298286 7 8 -0.000075439 0.000201368 -0.000107270 8 8 0.000095108 -0.000047928 0.000024632 9 6 -0.000212847 0.000029705 0.000285185 10 6 -0.000020795 0.000021817 -0.000057903 11 1 -0.000011665 -0.000002163 -0.000000454 12 1 0.000002540 -0.000026607 0.000002201 13 6 -0.000005287 0.000053864 -0.000008085 14 1 -0.000011480 0.000006964 0.000003895 15 1 -0.000010169 -0.000005130 0.000012445 16 6 -0.000132407 0.000044036 -0.000080870 17 1 0.000013802 0.000011895 -0.000000541 18 6 0.000124669 0.000101594 -0.000302796 19 1 0.000009786 -0.000113160 0.000029944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322132 RMS 0.000104379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544580 RMS 0.000120759 Search for a saddle point. Step number 36 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 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00017 0.00013 0.00263 0.00689 0.00975 Eigenvalues --- 0.01309 0.01672 0.01839 0.01945 0.01958 Eigenvalues --- 0.02168 0.02305 0.02547 0.02803 0.03874 Eigenvalues --- 0.04414 0.04471 0.06827 0.07282 0.08526 Eigenvalues --- 0.08565 0.08653 0.10205 0.10633 0.10754 Eigenvalues --- 0.10838 0.11124 0.12495 0.14817 0.14937 Eigenvalues --- 0.15957 0.17686 0.24264 0.26120 0.26484 Eigenvalues --- 0.26885 0.26956 0.27251 0.27965 0.27974 Eigenvalues --- 0.28129 0.36972 0.37856 0.38965 0.43431 Eigenvalues --- 0.50232 0.54937 0.61511 0.69654 0.75365 Eigenvalues --- 0.76848 Eigenvectors required to have negative eigenvalues: R11 A11 D29 D30 A28 1 0.78103 -0.35941 0.23275 0.19847 -0.17558 D28 D5 D8 D36 D39 1 0.17173 0.15264 0.14727 -0.13514 -0.13005 RFO step: Lambda0=1.866230959D-05 Lambda=-3.19029403D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09415000 RMS(Int)= 0.00549664 Iteration 2 RMS(Cart)= 0.00897940 RMS(Int)= 0.00038254 Iteration 3 RMS(Cart)= 0.00005562 RMS(Int)= 0.00038114 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75596 0.00001 0.00000 0.00030 0.00049 2.75645 R2 2.06058 0.00001 0.00000 0.00023 0.00023 2.06081 R3 2.54479 -0.00004 0.00000 0.00053 0.00070 2.54549 R4 2.81156 0.00001 0.00000 0.00022 0.00002 2.81158 R5 2.53883 0.00006 0.00000 -0.00022 -0.00022 2.53861 R6 2.78484 -0.00014 0.00000 -0.00035 -0.00050 2.78434 R7 2.05758 0.00002 0.00000 -0.00010 -0.00010 2.05747 R8 2.54498 0.00006 0.00000 -0.00039 -0.00036 2.54462 R9 2.65658 0.00031 0.00000 0.00010 0.00010 2.65669 R10 2.65834 0.00005 0.00000 0.00065 0.00065 2.65899 R11 9.38856 -0.00016 0.00000 0.22648 0.22648 9.61504 R12 2.53882 0.00006 0.00000 -0.00020 -0.00020 2.53863 R13 2.78319 0.00019 0.00000 0.00032 0.00031 2.78351 R14 2.04064 0.00001 0.00000 -0.00017 -0.00017 2.04047 R15 2.04008 0.00002 0.00000 -0.00013 -0.00013 2.03995 R16 2.04082 0.00000 0.00000 -0.00011 -0.00011 2.04070 R17 2.03989 0.00000 0.00000 -0.00004 -0.00004 2.03985 R18 2.05957 0.00001 0.00000 -0.00022 -0.00022 2.05934 R19 2.05990 0.00007 0.00000 0.00025 0.00025 2.06015 A1 2.05116 -0.00005 0.00000 0.00024 0.00024 2.05139 A2 2.10584 -0.00003 0.00000 0.00113 0.00114 2.10699 A3 2.12614 0.00007 0.00000 -0.00140 -0.00140 2.12474 A4 2.14200 0.00005 0.00000 -0.00014 0.00024 2.14224 A5 2.04451 -0.00003 0.00000 -0.00112 -0.00190 2.04261 A6 2.09667 -0.00003 0.00000 0.00124 0.00162 2.09829 A7 2.04705 -0.00005 0.00000 0.00009 0.00017 2.04722 A8 2.10592 0.00007 0.00000 -0.00007 -0.00022 2.10569 A9 2.13022 -0.00003 0.00000 -0.00002 0.00006 2.13027 A10 2.40193 -0.00005 0.00000 -0.00436 -0.00436 2.39757 A11 0.77904 0.00019 0.00000 -0.14086 -0.14086 0.63818 A12 2.14156 0.00000 0.00000 -0.00059 -0.00031 2.14125 A13 2.04343 0.00007 0.00000 -0.00023 -0.00082 2.04261 A14 2.09819 -0.00006 0.00000 0.00079 0.00107 2.09925 A15 2.15929 0.00002 0.00000 -0.00019 -0.00019 2.15910 A16 2.15337 -0.00002 0.00000 -0.00040 -0.00041 2.15296 A17 1.97051 0.00001 0.00000 0.00057 0.00057 1.97108 A18 2.15856 0.00002 0.00000 -0.00015 -0.00015 2.15841 A19 2.15360 -0.00001 0.00000 -0.00003 -0.00003 2.15356 A20 1.97103 -0.00001 0.00000 0.00018 0.00018 1.97121 A21 2.13171 0.00000 0.00000 -0.00141 -0.00191 2.12980 A22 2.03038 0.00000 0.00000 0.00047 0.00071 2.03109 A23 2.12109 0.00000 0.00000 0.00094 0.00119 2.12228 A24 1.75081 -0.00050 0.00000 -0.00088 -0.00138 1.74943 A25 2.13301 -0.00008 0.00000 -0.00296 -0.00382 2.12919 A26 2.11793 0.00002 0.00000 -0.00141 -0.00202 2.11591 A27 1.80097 0.00054 0.00000 0.07672 0.07632 1.87729 A28 1.13975 0.00003 0.00000 -0.07929 -0.07873 1.06102 A29 2.03224 0.00006 0.00000 0.00437 0.00583 2.03807 D1 -0.03739 0.00004 0.00000 -0.02581 -0.02590 -0.06328 D2 3.10534 0.00007 0.00000 -0.02811 -0.02825 3.07709 D3 3.11441 0.00004 0.00000 -0.02373 -0.02372 3.09069 D4 -0.02604 0.00006 0.00000 -0.02603 -0.02608 -0.05212 D5 1.97527 0.00024 0.00000 0.08883 0.08841 2.06368 D6 0.00521 -0.00004 0.00000 -0.00652 -0.00650 -0.00129 D7 -3.13387 -0.00001 0.00000 -0.00455 -0.00462 -3.13849 D8 -1.15567 0.00024 0.00000 0.09100 0.09067 -1.06501 D9 -3.12573 -0.00004 0.00000 -0.00435 -0.00424 -3.12998 D10 0.01837 -0.00001 0.00000 -0.00238 -0.00237 0.01601 D11 -0.07689 0.00003 0.00000 -0.09734 -0.09745 -0.17434 D12 3.06866 0.00002 0.00000 -0.08860 -0.08867 2.97999 D13 3.06999 0.00006 0.00000 -0.09162 -0.09179 2.97820 D14 -0.06765 0.00005 0.00000 -0.08288 -0.08301 -0.15066 D15 -0.00035 0.00002 0.00000 -0.00301 -0.00304 -0.00339 D16 3.14024 0.00000 0.00000 -0.00128 -0.00130 3.13893 D17 3.13580 -0.00001 0.00000 -0.00891 -0.00888 3.12692 D18 -0.00679 -0.00003 0.00000 -0.00717 -0.00715 -0.01394 D19 0.05075 -0.00002 0.00000 0.05544 0.05540 0.10616 D20 -3.09244 -0.00004 0.00000 0.05141 0.05141 -3.04103 D21 -3.08570 0.00000 0.00000 0.06100 0.06092 -3.02478 D22 0.05430 -0.00001 0.00000 0.05698 0.05692 0.11122 D23 -0.00370 -0.00003 0.00000 -0.00041 -0.00037 -0.00408 D24 3.13957 -0.00002 0.00000 0.00382 0.00383 -3.13979 D25 3.13908 0.00000 0.00000 -0.00282 -0.00284 3.13624 D26 -0.00083 0.00001 0.00000 0.00141 0.00136 0.00052 D27 1.32604 0.00017 0.00000 0.00486 0.00486 1.33090 D28 -0.15137 0.00033 0.00000 0.02303 0.02319 -0.12818 D29 2.06185 0.00025 0.00000 0.05027 0.05187 2.11373 D30 -2.24383 0.00010 0.00000 0.01989 0.01813 -2.22570 D31 -0.00356 -0.00002 0.00000 -0.00199 -0.00197 -0.00553 D32 -3.13922 0.00000 0.00000 0.00187 0.00189 -3.13732 D33 3.13395 0.00000 0.00000 -0.01100 -0.01102 3.12293 D34 -0.00170 0.00002 0.00000 -0.00714 -0.00716 -0.00886 D35 0.04211 -0.00002 0.00000 0.06133 0.06137 0.10348 D36 -1.90230 0.00024 0.00000 0.00498 0.00435 -1.89795 D37 -3.10188 -0.00005 0.00000 0.05945 0.05956 -3.04232 D38 -3.09563 -0.00004 0.00000 0.06984 0.06993 -3.02570 D39 1.24314 0.00022 0.00000 0.01349 0.01291 1.25605 D40 0.04357 -0.00006 0.00000 0.06796 0.06812 0.11168 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.421150 0.001800 NO RMS Displacement 0.097166 0.001200 NO Predicted change in Energy=-7.221772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219570 -1.187851 1.245497 2 6 0 -1.642230 0.959102 0.833220 3 6 0 0.050876 -0.143433 2.249686 4 1 0 0.985698 -1.942481 1.426730 5 1 0 0.658838 -0.213688 3.150165 6 16 0 2.837036 -0.673828 -2.035707 7 8 0 3.065179 -0.690298 -3.422833 8 8 0 2.615987 -1.613164 -1.011670 9 6 0 -1.565222 -0.176479 -0.124978 10 6 0 -2.391696 -0.294974 -1.177394 11 1 0 -3.173340 0.413312 -1.408203 12 1 0 -2.347965 -1.115968 -1.876942 13 6 0 -2.404208 2.043687 0.614764 14 1 0 -3.013935 2.179407 -0.266135 15 1 0 -2.469750 2.872189 1.303593 16 6 0 -0.824581 0.860999 2.055005 17 1 0 -0.961815 1.650080 2.793982 18 6 0 -0.538768 -1.201092 0.132305 19 1 0 -0.421699 -1.979241 -0.622199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871529 0.000000 3 C 1.458651 2.467503 0.000000 4 H 1.090534 3.959475 2.188086 0.000000 5 H 2.183967 3.469667 1.088768 2.462883 0.000000 6 S 4.228669 5.564264 5.138930 4.126185 5.643540 7 O 5.489840 6.556997 6.446903 5.423142 7.015835 8 O 3.319414 5.305902 4.401858 2.951625 4.807270 9 C 2.467095 1.487823 2.872611 3.468970 3.959090 10 C 3.672375 2.485352 4.211176 4.571929 5.295294 11 H 4.595398 2.768783 4.907717 5.557356 5.988108 12 H 4.043146 3.485535 4.871275 4.765573 5.926785 13 C 4.210092 1.343376 3.672044 5.295308 4.572336 14 H 4.907037 2.139930 4.595434 5.987722 5.557632 15 H 4.870291 2.136806 4.042601 5.927590 4.766605 16 C 2.437897 1.473408 1.346555 3.395783 2.134212 17 H 3.441995 2.187465 2.130374 4.309139 2.495399 18 C 1.347015 2.524946 2.439186 2.132883 3.393628 19 H 2.127396 3.498829 3.441111 2.486007 4.302962 6 7 8 9 10 6 S 0.000000 7 O 1.405858 0.000000 8 O 1.407077 2.620526 0.000000 9 C 4.824740 5.707930 4.509190 0.000000 10 C 5.312238 5.914031 5.180925 1.343384 0.000000 11 H 6.140053 6.647993 6.146556 2.140225 1.079772 12 H 5.206239 5.645627 5.063272 2.136517 1.079496 13 C 6.471516 7.327418 6.420297 2.486011 2.946408 14 H 6.745828 7.426680 6.829015 2.769277 2.709268 15 H 7.203273 8.103447 7.165442 3.486167 4.023967 16 C 5.700619 6.895177 5.231013 2.525319 3.773662 17 H 6.569453 7.768065 6.158930 3.495818 4.647539 18 C 4.046521 5.088059 3.380971 1.472968 2.443298 19 H 3.784371 4.654379 3.084354 2.191991 2.650639 11 12 13 14 15 11 H 0.000000 12 H 1.799905 0.000000 13 C 2.709627 4.024323 0.000000 14 H 2.109222 3.727963 1.079893 0.000000 15 H 3.727593 5.102551 1.079443 1.800036 0.000000 16 C 4.208432 4.657178 2.443004 3.452414 2.704825 17 H 4.907014 5.602675 2.642805 3.722324 2.447177 18 C 3.452598 2.705090 3.773755 4.208679 4.657491 19 H 3.730099 2.455630 4.652351 4.913331 5.607099 16 17 18 19 16 C 0.000000 17 H 1.089756 0.000000 18 C 2.833847 3.923350 0.000000 19 H 3.923864 5.013381 1.090182 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 -0.649642 -1.487911 -0.842808 2 6 0 -2.500997 0.282782 0.454424 3 6 0 -1.637531 -2.001316 0.099609 4 1 0 0.068500 -2.196718 -1.256487 5 1 0 -1.637742 -3.073658 0.288021 6 16 0 3.058302 0.050000 0.486713 7 8 0 4.006138 1.088057 0.508654 8 8 0 2.592888 -0.907663 -0.433144 9 6 0 -1.583808 0.783053 -0.604873 10 6 0 -1.616200 2.048677 -1.054127 11 1 0 -2.305741 2.796005 -0.690889 12 1 0 -0.958698 2.422028 -1.824589 13 6 0 -3.290911 1.096053 1.175037 14 1 0 -3.321829 2.167940 1.047477 15 1 0 -3.961747 0.744317 1.944100 16 6 0 -2.506146 -1.169185 0.704819 17 1 0 -3.249310 -1.535726 1.412579 18 6 0 -0.625692 -0.181768 -1.171238 19 1 0 0.107084 0.210353 -1.876772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5274417 0.4243844 0.3813768 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 311.9972732770 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000523 0.000180 0.006452 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136967642240E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9996 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 0.000152276 0.000018223 -0.000366352 2 6 -0.000096489 0.000065271 -0.000082122 3 6 0.000185371 -0.000210700 -0.000072746 4 1 -0.000020405 -0.000051501 -0.000064685 5 1 0.000011510 -0.000009422 -0.000013989 6 16 0.000075171 -0.000519890 0.000225480 7 8 -0.000039011 0.000344706 -0.000171514 8 8 0.000079483 -0.000022607 0.000075923 9 6 -0.000378792 -0.000320690 -0.000080190 10 6 -0.000016220 0.000091155 0.000020156 11 1 0.000009921 -0.000001411 -0.000020930 12 1 0.000017405 -0.000013802 -0.000014292 13 6 -0.000020178 -0.000053779 -0.000098131 14 1 0.000012617 0.000009001 0.000027985 15 1 0.000006447 -0.000008544 0.000006676 16 6 -0.000216483 0.000146004 0.000116223 17 1 0.000009804 0.000012208 -0.000006357 18 6 0.000461758 0.000485581 0.000503108 19 1 -0.000234183 0.000040197 0.000015756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519890 RMS 0.000181456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550617 RMS 0.000151051 Search for a saddle point. Step number 37 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 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00017 0.00020 0.00256 0.00688 0.00975 Eigenvalues --- 0.01310 0.01672 0.01839 0.01946 0.01958 Eigenvalues --- 0.02167 0.02305 0.02547 0.02803 0.03856 Eigenvalues --- 0.04414 0.04471 0.06791 0.07266 0.08454 Eigenvalues --- 0.08546 0.08629 0.10208 0.10632 0.10755 Eigenvalues --- 0.10840 0.11121 0.12444 0.14791 0.14955 Eigenvalues --- 0.16023 0.17684 0.24211 0.26125 0.26481 Eigenvalues --- 0.26885 0.26956 0.27252 0.27963 0.27971 Eigenvalues --- 0.28128 0.36981 0.37872 0.38966 0.43431 Eigenvalues --- 0.50230 0.54933 0.61501 0.69660 0.75369 Eigenvalues --- 0.76849 Eigenvectors required to have negative eigenvalues: R11 A11 D29 D30 D28 1 -0.78207 0.34694 -0.25450 -0.21401 -0.18653 A28 D36 D5 D39 D8 1 0.16489 0.14292 -0.14044 0.13947 -0.13413 RFO step: Lambda0=3.490055239D-08 Lambda=-3.99746853D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05497102 RMS(Int)= 0.00067138 Iteration 2 RMS(Cart)= 0.00119273 RMS(Int)= 0.00013467 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00013466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75645 -0.00004 0.00000 0.00019 0.00032 2.75677 R2 2.06081 0.00001 0.00000 0.00014 0.00014 2.06095 R3 2.54549 -0.00040 0.00000 -0.00056 -0.00053 2.54496 R4 2.81158 -0.00007 0.00000 0.00006 -0.00007 2.81151 R5 2.53861 -0.00003 0.00000 -0.00059 -0.00059 2.53802 R6 2.78434 0.00013 0.00000 0.00105 0.00101 2.78535 R7 2.05747 0.00000 0.00000 -0.00017 -0.00017 2.05731 R8 2.54462 0.00036 0.00000 0.00105 0.00114 2.54576 R9 2.65669 0.00027 0.00000 0.00011 0.00011 2.65680 R10 2.65899 0.00006 0.00000 0.00038 0.00038 2.65937 R11 9.61504 -0.00003 0.00000 -0.00022 -0.00022 9.61482 R12 2.53863 0.00000 0.00000 -0.00059 -0.00059 2.53804 R13 2.78351 0.00008 0.00000 -0.00020 -0.00029 2.78322 R14 2.04047 0.00000 0.00000 -0.00015 -0.00015 2.04032 R15 2.03995 0.00002 0.00000 0.00015 0.00015 2.04010 R16 2.04070 -0.00003 0.00000 -0.00026 -0.00026 2.04044 R17 2.03985 0.00000 0.00000 -0.00001 -0.00001 2.03985 R18 2.05934 0.00000 0.00000 -0.00036 -0.00036 2.05898 R19 2.06015 -0.00006 0.00000 -0.00023 -0.00023 2.05992 A1 2.05139 0.00015 0.00000 0.00230 0.00239 2.05378 A2 2.10699 -0.00013 0.00000 -0.00159 -0.00177 2.10522 A3 2.12474 -0.00002 0.00000 -0.00070 -0.00061 2.12412 A4 2.14224 -0.00003 0.00000 -0.00022 0.00004 2.14227 A5 2.04261 -0.00008 0.00000 -0.00225 -0.00278 2.03983 A6 2.09829 0.00011 0.00000 0.00241 0.00267 2.10096 A7 2.04722 -0.00003 0.00000 0.00011 0.00018 2.04739 A8 2.10569 0.00002 0.00000 -0.00025 -0.00038 2.10531 A9 2.13027 0.00001 0.00000 0.00014 0.00020 2.13048 A10 2.39757 0.00008 0.00000 -0.00063 -0.00063 2.39694 A11 0.63818 0.00045 0.00000 -0.01376 -0.01376 0.62442 A12 2.14125 -0.00001 0.00000 0.00028 0.00056 2.14181 A13 2.04261 -0.00006 0.00000 -0.00368 -0.00425 2.03836 A14 2.09925 0.00007 0.00000 0.00333 0.00361 2.10286 A15 2.15910 0.00003 0.00000 0.00002 0.00002 2.15912 A16 2.15296 -0.00003 0.00000 -0.00032 -0.00032 2.15264 A17 1.97108 0.00000 0.00000 0.00030 0.00030 1.97139 A18 2.15841 0.00003 0.00000 -0.00001 -0.00001 2.15840 A19 2.15356 -0.00003 0.00000 -0.00014 -0.00014 2.15342 A20 1.97121 0.00000 0.00000 0.00015 0.00015 1.97136 A21 2.12980 -0.00003 0.00000 -0.00154 -0.00183 2.12797 A22 2.03109 0.00001 0.00000 0.00040 0.00055 2.03164 A23 2.12228 0.00002 0.00000 0.00113 0.00127 2.12355 A24 1.74943 -0.00055 0.00000 -0.02632 -0.02624 1.72319 A25 2.12919 0.00029 0.00000 0.00083 0.00060 2.12980 A26 2.11591 0.00001 0.00000 0.00059 0.00057 2.11648 A27 1.87729 0.00046 0.00000 0.04044 0.04054 1.91783 A28 1.06102 0.00007 0.00000 -0.01022 -0.01001 1.05101 A29 2.03807 -0.00031 0.00000 -0.00143 -0.00119 2.03688 D1 -0.06328 0.00005 0.00000 -0.02118 -0.02119 -0.08447 D2 3.07709 0.00011 0.00000 -0.02155 -0.02158 3.05551 D3 3.09069 0.00001 0.00000 -0.02182 -0.02181 3.06888 D4 -0.05212 0.00007 0.00000 -0.02219 -0.02220 -0.07432 D5 2.06368 0.00028 0.00000 0.02894 0.02890 2.09258 D6 -0.00129 -0.00004 0.00000 -0.00275 -0.00278 -0.00407 D7 -3.13849 0.00004 0.00000 0.00130 0.00126 -3.13723 D8 -1.06501 0.00023 0.00000 0.02825 0.02824 -1.03677 D9 -3.12998 -0.00008 0.00000 -0.00344 -0.00344 -3.13342 D10 0.01601 -0.00001 0.00000 0.00062 0.00059 0.01660 D11 -0.17434 0.00004 0.00000 -0.07927 -0.07926 -0.25360 D12 2.97999 0.00001 0.00000 -0.07360 -0.07357 2.90642 D13 2.97820 0.00007 0.00000 -0.07314 -0.07314 2.90507 D14 -0.15066 0.00004 0.00000 -0.06746 -0.06744 -0.21810 D15 -0.00339 0.00001 0.00000 -0.00165 -0.00164 -0.00502 D16 3.13893 0.00001 0.00000 0.00004 0.00004 3.13898 D17 3.12692 -0.00001 0.00000 -0.00800 -0.00801 3.11892 D18 -0.01394 -0.00002 0.00000 -0.00632 -0.00632 -0.02027 D19 0.10616 0.00000 0.00000 0.04670 0.04671 0.15287 D20 -3.04103 -0.00002 0.00000 0.04410 0.04411 -2.99692 D21 -3.02478 0.00003 0.00000 0.05269 0.05270 -2.97208 D22 0.11122 0.00000 0.00000 0.05009 0.05010 0.16132 D23 -0.00408 -0.00005 0.00000 -0.00144 -0.00142 -0.00550 D24 -3.13979 -0.00002 0.00000 0.00130 0.00132 -3.13847 D25 3.13624 0.00001 0.00000 -0.00182 -0.00182 3.13441 D26 0.00052 0.00004 0.00000 0.00092 0.00091 0.00144 D27 1.33090 0.00017 0.00000 -0.02200 -0.02200 1.30890 D28 -0.12818 0.00027 0.00000 0.00861 0.00900 -0.11917 D29 2.11373 0.00053 0.00000 0.01465 0.01446 2.12819 D30 -2.22570 -0.00004 0.00000 -0.00751 -0.00772 -2.23342 D31 -0.00553 0.00000 0.00000 -0.00123 -0.00120 -0.00673 D32 -3.13732 -0.00003 0.00000 -0.00060 -0.00057 -3.13790 D33 3.12293 0.00003 0.00000 -0.00713 -0.00716 3.11577 D34 -0.00886 0.00000 0.00000 -0.00650 -0.00652 -0.01539 D35 0.10348 0.00000 0.00000 0.04789 0.04790 0.15138 D36 -1.89795 0.00016 0.00000 0.04893 0.04877 -1.84918 D37 -3.04232 -0.00007 0.00000 0.04401 0.04404 -2.99828 D38 -3.02570 -0.00003 0.00000 0.05344 0.05348 -2.97223 D39 1.25605 0.00013 0.00000 0.05448 0.05435 1.31040 D40 0.11168 -0.00010 0.00000 0.04957 0.04962 0.16130 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.168918 0.001800 NO RMS Displacement 0.054819 0.001200 NO Predicted change in Energy=-2.117125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234187 -1.176485 1.213348 2 6 0 -1.640439 0.961455 0.825615 3 6 0 0.046743 -0.154972 2.237815 4 1 0 1.018402 -1.917150 1.374113 5 1 0 0.646787 -0.238749 3.142334 6 16 0 2.868842 -0.663633 -1.997176 7 8 0 3.141042 -0.661901 -3.376491 8 8 0 2.587749 -1.615066 -0.999082 9 6 0 -1.585761 -0.182913 -0.123568 10 6 0 -2.456925 -0.329158 -1.135262 11 1 0 -3.262727 0.360693 -1.336567 12 1 0 -2.428560 -1.156972 -1.827649 13 6 0 -2.364226 2.067739 0.588785 14 1 0 -2.955414 2.216881 -0.302350 15 1 0 -2.413172 2.902813 1.271021 16 6 0 -0.836079 0.846107 2.055336 17 1 0 -0.987602 1.619458 2.807748 18 6 0 -0.531590 -1.185616 0.105557 19 1 0 -0.403279 -1.946251 -0.664641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869730 0.000000 3 C 1.458820 2.467246 0.000000 4 H 1.090606 3.956849 2.189834 0.000000 5 H 2.184164 3.469737 1.088680 2.466117 0.000000 6 S 4.184721 5.562614 5.114502 4.044877 5.615392 7 O 5.457218 6.569288 6.430560 5.352523 6.992528 8 O 3.259824 5.276888 4.366473 2.861147 4.776286 9 C 2.467133 1.487789 2.870885 3.468760 3.956451 10 C 3.670970 2.485431 4.204324 4.571278 5.285738 11 H 4.592755 2.769073 4.898440 5.555575 5.975297 12 H 4.042062 3.485495 4.864065 4.765574 5.916217 13 C 4.203192 1.343064 3.670493 5.285665 4.572384 14 H 4.897533 2.139523 4.592502 5.974274 5.556241 15 H 4.863385 2.136439 4.041772 5.917632 4.768078 16 C 2.438297 1.473945 1.347157 3.396874 2.134799 17 H 3.442699 2.188154 2.131501 4.311259 2.497219 18 C 1.346737 2.521496 2.437872 2.132335 3.392218 19 H 2.127380 3.493735 3.440269 2.485667 4.302471 6 7 8 9 10 6 S 0.000000 7 O 1.405918 0.000000 8 O 1.407278 2.620445 0.000000 9 C 4.856438 5.757917 4.498419 0.000000 10 C 5.405420 6.039128 5.207767 1.343071 0.000000 11 H 6.251543 6.798180 6.184302 2.139880 1.079692 12 H 5.323025 5.802110 5.104873 2.136116 1.079574 13 C 6.444578 7.313161 6.372317 2.485737 2.953988 14 H 6.715039 7.409757 6.774652 2.768921 2.724803 15 H 7.162424 8.071917 7.111526 3.485856 4.029609 16 C 5.694612 6.899009 5.206672 2.523594 3.766736 17 H 6.570537 7.777860 6.143063 3.492699 4.637169 18 C 4.031984 5.087944 3.336904 1.472817 2.445418 19 H 3.758661 4.643910 3.027834 2.190978 2.655925 11 12 13 14 15 11 H 0.000000 12 H 1.800084 0.000000 13 C 2.725489 4.030143 0.000000 14 H 2.146970 3.739920 1.079753 0.000000 15 H 3.739470 5.107235 1.079440 1.800007 0.000000 16 C 4.198720 4.650365 2.445075 3.453880 2.707843 17 H 4.892446 5.592122 2.649500 3.728526 2.457800 18 C 3.453969 2.708616 3.765154 4.197416 4.649076 19 H 3.734959 2.465220 4.639882 4.896562 5.594629 16 17 18 19 16 C 0.000000 17 H 1.089566 0.000000 18 C 2.832357 3.921507 0.000000 19 H 3.922098 5.011307 1.090062 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 -0.611341 -1.455754 -0.844322 2 6 0 -2.496596 0.260565 0.473029 3 6 0 -1.604519 -2.004618 0.072468 4 1 0 0.134221 -2.139443 -1.251911 5 1 0 -1.593887 -3.081164 0.234204 6 16 0 3.061969 0.048504 0.480776 7 8 0 4.021780 1.074133 0.539544 8 8 0 2.572048 -0.856509 -0.479098 9 6 0 -1.614127 0.785503 -0.603634 10 6 0 -1.715906 2.037161 -1.079903 11 1 0 -2.442166 2.754720 -0.728634 12 1 0 -1.083289 2.427292 -1.862894 13 6 0 -3.257603 1.056986 1.241405 14 1 0 -3.287107 2.131956 1.144257 15 1 0 -3.903107 0.687166 2.023549 16 6 0 -2.490768 -1.197683 0.687489 17 1 0 -3.237767 -1.588943 1.377462 18 6 0 -0.616924 -0.146012 -1.157760 19 1 0 0.117670 0.274462 -1.844643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5311624 0.4229954 0.3825283 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 312.1605049231 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007704 -0.002236 -0.003653 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137260845243E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9996 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 0.000030533 0.000143129 -0.000190713 2 6 0.000047234 0.000140268 0.000117471 3 6 -0.000167687 0.000395898 -0.000041151 4 1 0.000037652 0.000013900 -0.000017990 5 1 0.000011780 0.000029544 -0.000027502 6 16 0.000058480 -0.000609474 0.000177065 7 8 -0.000030950 0.000358200 -0.000090040 8 8 0.000135924 0.000027869 0.000034204 9 6 -0.000349912 -0.000117976 0.000205771 10 6 0.000081339 0.000140213 -0.000008765 11 1 0.000011189 0.000001784 0.000010552 12 1 0.000009237 -0.000012637 0.000006777 13 6 -0.000040780 -0.000082108 -0.000037238 14 1 -0.000003960 -0.000014467 0.000013878 15 1 0.000009524 -0.000000989 0.000007473 16 6 0.000012414 -0.000362986 0.000062814 17 1 0.000035721 -0.000004320 -0.000043845 18 6 0.000251999 0.000059299 -0.000160642 19 1 -0.000139736 -0.000105147 -0.000018119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609474 RMS 0.000152553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634861 RMS 0.000152980 Search for a saddle point. Step number 38 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 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00017 0.00032 0.00251 0.00688 0.00975 Eigenvalues --- 0.01308 0.01672 0.01839 0.01946 0.01958 Eigenvalues --- 0.02166 0.02305 0.02546 0.02804 0.03853 Eigenvalues --- 0.04414 0.04471 0.06779 0.07260 0.08418 Eigenvalues --- 0.08545 0.08625 0.10208 0.10631 0.10755 Eigenvalues --- 0.10840 0.11119 0.12437 0.14763 0.14958 Eigenvalues --- 0.16058 0.17683 0.24199 0.26126 0.26479 Eigenvalues --- 0.26885 0.26956 0.27254 0.27959 0.27970 Eigenvalues --- 0.28128 0.36981 0.37876 0.38963 0.43419 Eigenvalues --- 0.50229 0.54932 0.61484 0.69661 0.75369 Eigenvalues --- 0.76850 Eigenvectors required to have negative eigenvalues: R11 A11 D29 D30 D28 1 -0.78009 0.33442 -0.25928 -0.22421 -0.19229 D36 D39 A28 D5 D8 1 0.16689 0.16660 0.15484 -0.12163 -0.11430 RFO step: Lambda0=1.267884544D-06 Lambda=-5.02033872D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05764728 RMS(Int)= 0.00111890 Iteration 2 RMS(Cart)= 0.00161211 RMS(Int)= 0.00015129 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00015128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75677 0.00013 0.00000 0.00131 0.00144 2.75821 R2 2.06095 0.00001 0.00000 0.00030 0.00030 2.06124 R3 2.54496 -0.00009 0.00000 0.00023 0.00027 2.54524 R4 2.81151 -0.00002 0.00000 0.00017 0.00002 2.81154 R5 2.53802 -0.00006 0.00000 -0.00076 -0.00076 2.53727 R6 2.78535 -0.00014 0.00000 -0.00007 -0.00010 2.78525 R7 2.05731 -0.00002 0.00000 -0.00024 -0.00024 2.05707 R8 2.54576 -0.00033 0.00000 -0.00097 -0.00088 2.54488 R9 2.65680 0.00017 0.00000 -0.00089 -0.00089 2.65591 R10 2.65937 -0.00002 0.00000 -0.00023 -0.00023 2.65914 R11 9.61482 0.00001 0.00000 0.07770 0.07770 9.69252 R12 2.53804 -0.00009 0.00000 -0.00080 -0.00080 2.53724 R13 2.78322 0.00019 0.00000 0.00056 0.00047 2.78369 R14 2.04032 -0.00001 0.00000 -0.00016 -0.00016 2.04016 R15 2.04010 0.00001 0.00000 0.00004 0.00004 2.04014 R16 2.04044 -0.00001 0.00000 -0.00018 -0.00018 2.04026 R17 2.03985 0.00000 0.00000 -0.00001 -0.00001 2.03984 R18 2.05898 -0.00004 0.00000 -0.00049 -0.00049 2.05849 R19 2.05992 0.00007 0.00000 -0.00017 -0.00017 2.05975 A1 2.05378 0.00000 0.00000 0.00033 0.00041 2.05419 A2 2.10522 0.00001 0.00000 0.00062 0.00045 2.10567 A3 2.12412 -0.00001 0.00000 -0.00098 -0.00090 2.12323 A4 2.14227 -0.00007 0.00000 -0.00044 -0.00017 2.14211 A5 2.03983 -0.00001 0.00000 -0.00318 -0.00374 2.03609 A6 2.10096 0.00008 0.00000 0.00356 0.00383 2.10479 A7 2.04739 -0.00003 0.00000 -0.00016 -0.00010 2.04729 A8 2.10531 0.00009 0.00000 -0.00032 -0.00044 2.10487 A9 2.13048 -0.00005 0.00000 0.00048 0.00054 2.13102 A10 2.39694 0.00009 0.00000 0.00208 0.00208 2.39902 A11 0.62442 0.00062 0.00000 -0.03139 -0.03139 0.59303 A12 2.14181 -0.00011 0.00000 -0.00068 -0.00039 2.14142 A13 2.03836 0.00007 0.00000 -0.00280 -0.00340 2.03496 A14 2.10286 0.00005 0.00000 0.00339 0.00368 2.10655 A15 2.15912 -0.00001 0.00000 -0.00034 -0.00034 2.15878 A16 2.15264 -0.00001 0.00000 -0.00027 -0.00027 2.15236 A17 1.97139 0.00002 0.00000 0.00060 0.00059 1.97198 A18 2.15840 0.00000 0.00000 -0.00035 -0.00035 2.15805 A19 2.15342 -0.00001 0.00000 -0.00006 -0.00006 2.15336 A20 1.97136 0.00001 0.00000 0.00040 0.00040 1.97176 A21 2.12797 0.00003 0.00000 -0.00266 -0.00295 2.12502 A22 2.03164 -0.00001 0.00000 0.00061 0.00075 2.03239 A23 2.12355 -0.00001 0.00000 0.00201 0.00215 2.12570 A24 1.72319 -0.00049 0.00000 -0.02351 -0.02337 1.69982 A25 2.12980 -0.00016 0.00000 -0.00407 -0.00433 2.12547 A26 2.11648 0.00015 0.00000 0.00149 0.00135 2.11783 A27 1.91783 0.00063 0.00000 0.04890 0.04894 1.96676 A28 1.05101 0.00003 0.00000 -0.02017 -0.01990 1.03111 A29 2.03688 0.00001 0.00000 0.00255 0.00295 2.03983 D1 -0.08447 0.00005 0.00000 -0.02165 -0.02167 -0.10614 D2 3.05551 0.00013 0.00000 -0.02179 -0.02181 3.03370 D3 3.06888 0.00004 0.00000 -0.01867 -0.01866 3.05022 D4 -0.07432 0.00011 0.00000 -0.01881 -0.01880 -0.09312 D5 2.09258 0.00030 0.00000 0.03503 0.03498 2.12756 D6 -0.00407 -0.00004 0.00000 -0.00712 -0.00713 -0.01120 D7 -3.13723 0.00001 0.00000 -0.00342 -0.00348 -3.14071 D8 -1.03677 0.00029 0.00000 0.03813 0.03810 -0.99867 D9 -3.13342 -0.00005 0.00000 -0.00403 -0.00401 -3.13743 D10 0.01660 0.00000 0.00000 -0.00033 -0.00036 0.01624 D11 -0.25360 0.00008 0.00000 -0.07855 -0.07859 -0.33219 D12 2.90642 0.00005 0.00000 -0.07301 -0.07303 2.83338 D13 2.90507 0.00009 0.00000 -0.07427 -0.07431 2.83075 D14 -0.21810 0.00007 0.00000 -0.06873 -0.06876 -0.28686 D15 -0.00502 0.00002 0.00000 -0.00194 -0.00193 -0.00696 D16 3.13898 0.00001 0.00000 -0.00002 -0.00001 3.13897 D17 3.11892 0.00001 0.00000 -0.00643 -0.00644 3.11248 D18 -0.02027 0.00000 0.00000 -0.00451 -0.00452 -0.02479 D19 0.15287 0.00000 0.00000 0.04685 0.04680 0.19966 D20 -2.99692 -0.00005 0.00000 0.04189 0.04187 -2.95505 D21 -2.97208 0.00001 0.00000 0.05106 0.05101 -2.92107 D22 0.16132 -0.00004 0.00000 0.04610 0.04608 0.20740 D23 -0.00550 -0.00009 0.00000 -0.00273 -0.00272 -0.00822 D24 -3.13847 -0.00004 0.00000 0.00250 0.00248 -3.13599 D25 3.13441 -0.00001 0.00000 -0.00287 -0.00287 3.13154 D26 0.00144 0.00004 0.00000 0.00235 0.00233 0.00377 D27 1.30890 0.00025 0.00000 0.00153 0.00153 1.31043 D28 -0.11917 0.00045 0.00000 0.04733 0.04778 -0.07139 D29 2.12819 0.00029 0.00000 0.05261 0.05259 2.18078 D30 -2.23342 0.00000 0.00000 0.02871 0.02827 -2.20515 D31 -0.00673 -0.00001 0.00000 -0.00217 -0.00215 -0.00889 D32 -3.13790 -0.00001 0.00000 -0.00020 -0.00018 -3.13807 D33 3.11577 0.00002 0.00000 -0.00798 -0.00800 3.10778 D34 -0.01539 0.00002 0.00000 -0.00600 -0.00602 -0.02141 D35 0.15138 -0.00006 0.00000 0.05110 0.05107 0.20245 D36 -1.84918 0.00018 0.00000 0.04418 0.04402 -1.80516 D37 -2.99828 -0.00010 0.00000 0.04755 0.04757 -2.95071 D38 -2.97223 -0.00008 0.00000 0.05655 0.05654 -2.91568 D39 1.31040 0.00015 0.00000 0.04964 0.04949 1.35990 D40 0.16130 -0.00013 0.00000 0.05301 0.05304 0.21435 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.225417 0.001800 NO RMS Displacement 0.057789 0.001200 NO Predicted change in Energy=-2.614612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246331 -1.153890 1.186655 2 6 0 -1.646411 0.966708 0.824660 3 6 0 0.034106 -0.158886 2.233226 4 1 0 1.051745 -1.875554 1.329038 5 1 0 0.625023 -0.256521 3.142199 6 16 0 2.921120 -0.685308 -1.983173 7 8 0 3.260328 -0.635987 -3.346181 8 8 0 2.560015 -1.664688 -1.039505 9 6 0 -1.605834 -0.183666 -0.117966 10 6 0 -2.517013 -0.358543 -1.088468 11 1 0 -3.348315 0.309398 -1.256808 12 1 0 -2.499102 -1.190902 -1.775773 13 6 0 -2.337411 2.089519 0.570571 14 1 0 -2.908450 2.249267 -0.331682 15 1 0 -2.375973 2.929198 1.247798 16 6 0 -0.859245 0.834478 2.063710 17 1 0 -1.029432 1.590172 2.829576 18 6 0 -0.520766 -1.160155 0.079581 19 1 0 -0.372739 -1.898359 -0.708572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865388 0.000000 3 C 1.459583 2.464784 0.000000 4 H 1.090763 3.951316 2.190912 0.000000 5 H 2.184681 3.467952 1.088553 2.467978 0.000000 6 S 4.173952 5.610296 5.137119 3.985221 5.632527 7 O 5.467998 6.636312 6.462656 5.317145 7.013409 8 O 3.251129 5.300319 4.399821 2.815908 4.818068 9 C 2.464526 1.487801 2.866727 3.466847 3.951039 10 C 3.666719 2.484813 4.193056 4.569649 5.270801 11 H 4.586197 2.767859 4.882663 5.551679 5.954741 12 H 4.039153 3.484912 4.853274 4.766247 5.900820 13 C 4.192253 1.342664 3.666584 5.271001 4.570907 14 H 4.882567 2.138884 4.586566 5.954434 5.552680 15 H 4.853022 2.136041 4.039284 5.902668 4.769019 16 C 2.438263 1.473893 1.346693 3.396454 2.134589 17 H 3.443346 2.188392 2.132123 4.312096 2.499046 18 C 1.346882 2.519081 2.438977 2.132072 3.392494 19 H 2.128232 3.490222 3.441724 2.486268 4.303441 6 7 8 9 10 6 S 0.000000 7 O 1.405449 0.000000 8 O 1.407157 2.620957 0.000000 9 C 4.921783 5.857089 4.516299 0.000000 10 C 5.520920 6.209018 5.242578 1.342647 0.000000 11 H 6.389277 6.995241 6.233186 2.139232 1.079605 12 H 5.447701 5.995427 5.134319 2.135597 1.079597 13 C 6.470968 7.355543 6.377397 2.485289 2.962714 14 H 6.732239 7.447531 6.761965 2.767968 2.743468 15 H 7.180739 8.098338 7.120360 3.485448 4.035748 16 C 5.742662 6.957015 5.250439 2.520659 3.756024 17 H 6.629270 7.842053 6.200648 3.488086 4.621845 18 C 4.040670 5.129061 3.316341 1.473067 2.447840 19 H 3.734382 4.663661 2.960602 2.193059 2.667070 11 12 13 14 15 11 H 0.000000 12 H 1.800385 0.000000 13 C 2.744098 4.036414 0.000000 14 H 2.193725 3.753362 1.079660 0.000000 15 H 3.752579 5.111982 1.079436 1.800165 0.000000 16 C 4.182944 4.640358 2.447359 3.455253 2.711832 17 H 4.869921 5.577054 2.657679 3.736129 2.471474 18 C 3.455511 2.712397 3.755217 4.182622 4.639971 19 H 3.745505 2.482102 4.625939 4.875928 5.580827 16 17 18 19 16 C 0.000000 17 H 1.089306 0.000000 18 C 2.833707 3.922437 0.000000 19 H 3.923090 5.011944 1.089973 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 -0.593118 -1.426199 -0.829743 2 6 0 -2.513103 0.242915 0.488652 3 6 0 -1.600420 -2.004996 0.053839 4 1 0 0.178871 -2.089636 -1.221721 5 1 0 -1.583711 -3.084833 0.190300 6 16 0 3.093523 0.041396 0.465139 7 8 0 4.074356 1.039369 0.596673 8 8 0 2.581493 -0.780814 -0.555590 9 6 0 -1.654041 0.786163 -0.597831 10 6 0 -1.816572 2.019590 -1.102751 11 1 0 -2.580221 2.706736 -0.770762 12 1 0 -1.201340 2.422737 -1.893000 13 6 0 -3.248078 1.026813 1.293675 14 1 0 -3.270086 2.103900 1.222503 15 1 0 -3.876521 0.643835 2.083339 16 6 0 -2.505207 -1.219871 0.669080 17 1 0 -3.262033 -1.630487 1.336312 18 6 0 -0.615841 -0.113351 -1.129754 19 1 0 0.130171 0.330593 -1.788861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5446990 0.4146708 0.3781634 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 311.8149848443 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007659 -0.002206 -0.002507 Ang= -0.96 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) = -0.137536663140E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9996 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 0.000298834 0.000247795 -0.000366839 2 6 -0.000197095 0.000091401 0.000050520 3 6 0.000134949 -0.000260020 -0.000052535 4 1 -0.000065094 -0.000013574 0.000034955 5 1 0.000040464 0.000009205 -0.000014141 6 16 -0.000002301 -0.000552725 0.000345387 7 8 0.000062058 0.000353131 -0.000349190 8 8 0.000067190 -0.000008230 0.000126622 9 6 -0.000292072 -0.000144775 -0.000018616 10 6 0.000126124 0.000130952 -0.000041228 11 1 0.000013620 0.000037987 -0.000009270 12 1 0.000009753 -0.000022038 -0.000004756 13 6 -0.000067578 -0.000094922 -0.000008749 14 1 -0.000013439 -0.000022469 0.000002062 15 1 0.000003416 -0.000002399 0.000010480 16 6 -0.000127335 0.000140875 0.000010030 17 1 0.000011814 0.000007215 0.000010885 18 6 0.000234852 0.000194986 0.000264231 19 1 -0.000238160 -0.000092392 0.000010153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552725 RMS 0.000164906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568459 RMS 0.000155180 Search for a saddle point. Step number 39 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 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00016 0.00065 0.00248 0.00689 0.00975 Eigenvalues --- 0.01305 0.01672 0.01838 0.01945 0.01958 Eigenvalues --- 0.02164 0.02305 0.02545 0.02803 0.03845 Eigenvalues --- 0.04413 0.04471 0.06763 0.07251 0.08366 Eigenvalues --- 0.08543 0.08622 0.10211 0.10629 0.10755 Eigenvalues --- 0.10841 0.11115 0.12403 0.14729 0.14955 Eigenvalues --- 0.16080 0.17680 0.24173 0.26124 0.26476 Eigenvalues --- 0.26885 0.26956 0.27252 0.27956 0.27970 Eigenvalues --- 0.28127 0.36974 0.37876 0.38954 0.43393 Eigenvalues --- 0.50230 0.54931 0.61457 0.69657 0.75367 Eigenvalues --- 0.76850 Eigenvectors required to have negative eigenvalues: R11 A11 D29 D30 D28 1 -0.77035 0.32154 -0.26091 -0.22705 -0.19263 D39 D36 A28 D5 D8 1 0.18690 0.18435 0.14425 -0.10779 -0.09837 RFO step: Lambda0=4.725745879D-10 Lambda=-2.38415816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01094365 RMS(Int)= 0.00003419 Iteration 2 RMS(Cart)= 0.00004803 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75821 -0.00007 0.00000 -0.00027 -0.00027 2.75794 R2 2.06124 -0.00003 0.00000 -0.00015 -0.00015 2.06109 R3 2.54524 -0.00021 0.00000 -0.00020 -0.00020 2.54504 R4 2.81154 0.00000 0.00000 0.00012 0.00012 2.81166 R5 2.53727 -0.00006 0.00000 -0.00023 -0.00023 2.53704 R6 2.78525 0.00007 0.00000 0.00041 0.00041 2.78567 R7 2.05707 0.00001 0.00000 0.00003 0.00003 2.05709 R8 2.54488 0.00029 0.00000 0.00064 0.00064 2.54552 R9 2.65591 0.00046 0.00000 0.00047 0.00047 2.65639 R10 2.65914 0.00007 0.00000 -0.00005 -0.00005 2.65910 R11 9.69252 -0.00001 0.00000 -0.00028 -0.00028 9.69225 R12 2.53724 -0.00008 0.00000 -0.00022 -0.00022 2.53701 R13 2.78369 0.00018 0.00000 0.00001 0.00001 2.78370 R14 2.04016 0.00001 0.00000 0.00009 0.00009 2.04025 R15 2.04014 0.00002 0.00000 0.00008 0.00008 2.04023 R16 2.04026 0.00000 0.00000 0.00004 0.00004 2.04030 R17 2.03984 0.00000 0.00000 0.00001 0.00001 2.03985 R18 2.05849 0.00001 0.00000 -0.00005 -0.00005 2.05844 R19 2.05975 0.00002 0.00000 0.00009 0.00009 2.05984 A1 2.05419 0.00001 0.00000 0.00025 0.00025 2.05444 A2 2.10567 -0.00005 0.00000 -0.00068 -0.00068 2.10498 A3 2.12323 0.00003 0.00000 0.00046 0.00046 2.12369 A4 2.14211 -0.00005 0.00000 -0.00034 -0.00034 2.14177 A5 2.03609 -0.00008 0.00000 -0.00040 -0.00040 2.03569 A6 2.10479 0.00013 0.00000 0.00070 0.00070 2.10549 A7 2.04729 -0.00004 0.00000 0.00001 0.00001 2.04731 A8 2.10487 0.00005 0.00000 0.00003 0.00003 2.10490 A9 2.13102 -0.00001 0.00000 -0.00004 -0.00004 2.13098 A10 2.39902 0.00021 0.00000 0.00238 0.00238 2.40139 A11 0.59303 0.00051 0.00000 0.00655 0.00655 0.59958 A12 2.14142 -0.00007 0.00000 -0.00008 -0.00008 2.14135 A13 2.03496 0.00004 0.00000 -0.00073 -0.00074 2.03422 A14 2.10655 0.00003 0.00000 0.00082 0.00082 2.10737 A15 2.15878 -0.00002 0.00000 -0.00027 -0.00027 2.15851 A16 2.15236 -0.00001 0.00000 0.00005 0.00005 2.15241 A17 1.97198 0.00002 0.00000 0.00022 0.00022 1.97220 A18 2.15805 -0.00002 0.00000 -0.00023 -0.00023 2.15782 A19 2.15336 0.00000 0.00000 0.00003 0.00003 2.15340 A20 1.97176 0.00002 0.00000 0.00020 0.00020 1.97196 A21 2.12502 -0.00002 0.00000 -0.00013 -0.00013 2.12489 A22 2.03239 0.00002 0.00000 0.00010 0.00010 2.03249 A23 2.12570 0.00000 0.00000 0.00004 0.00004 2.12575 A24 1.69982 -0.00057 0.00000 -0.01106 -0.01106 1.68876 A25 2.12547 0.00009 0.00000 0.00098 0.00098 2.12645 A26 2.11783 0.00005 0.00000 0.00032 0.00033 2.11816 A27 1.96676 0.00056 0.00000 0.00682 0.00682 1.97359 A28 1.03111 0.00008 0.00000 0.00628 0.00629 1.03740 A29 2.03983 -0.00014 0.00000 -0.00130 -0.00132 2.03851 D1 -0.10614 0.00009 0.00000 -0.00059 -0.00059 -0.10673 D2 3.03370 0.00017 0.00000 0.00003 0.00003 3.03373 D3 3.05022 0.00001 0.00000 -0.00290 -0.00290 3.04733 D4 -0.09312 0.00009 0.00000 -0.00228 -0.00228 -0.09539 D5 2.12756 0.00033 0.00000 0.00283 0.00284 2.13040 D6 -0.01120 0.00001 0.00000 0.00249 0.00249 -0.00871 D7 -3.14071 0.00006 0.00000 0.00320 0.00320 -3.13752 D8 -0.99867 0.00025 0.00000 0.00043 0.00045 -0.99822 D9 -3.13743 -0.00007 0.00000 0.00009 0.00009 -3.13734 D10 0.01624 -0.00003 0.00000 0.00081 0.00080 0.01704 D11 -0.33219 0.00013 0.00000 -0.00526 -0.00526 -0.33744 D12 2.83338 0.00012 0.00000 -0.00559 -0.00559 2.82779 D13 2.83075 0.00016 0.00000 -0.00332 -0.00332 2.82743 D14 -0.28686 0.00015 0.00000 -0.00366 -0.00365 -0.29052 D15 -0.00696 0.00003 0.00000 0.00118 0.00118 -0.00578 D16 3.13897 0.00001 0.00000 0.00088 0.00088 3.13984 D17 3.11248 0.00000 0.00000 -0.00085 -0.00085 3.11163 D18 -0.02479 -0.00002 0.00000 -0.00115 -0.00115 -0.02594 D19 0.19966 -0.00006 0.00000 0.00416 0.00416 0.20382 D20 -2.95505 -0.00005 0.00000 0.00507 0.00507 -2.94998 D21 -2.92107 -0.00003 0.00000 0.00606 0.00606 -2.91501 D22 0.20740 -0.00002 0.00000 0.00698 0.00698 0.21438 D23 -0.00822 -0.00006 0.00000 -0.00118 -0.00118 -0.00939 D24 -3.13599 -0.00007 0.00000 -0.00214 -0.00214 -3.13813 D25 3.13154 0.00002 0.00000 -0.00053 -0.00053 3.13102 D26 0.00377 0.00001 0.00000 -0.00149 -0.00149 0.00228 D27 1.31043 0.00017 0.00000 0.00547 0.00547 1.31589 D28 -0.07139 0.00032 0.00000 0.01283 0.01283 -0.05856 D29 2.18078 0.00036 0.00000 0.01033 0.01030 2.19108 D30 -2.20515 -0.00007 0.00000 0.00693 0.00696 -2.19819 D31 -0.00889 0.00003 0.00000 0.00034 0.00034 -0.00854 D32 -3.13807 0.00000 0.00000 -0.00019 -0.00019 -3.13826 D33 3.10778 0.00003 0.00000 0.00067 0.00067 3.10844 D34 -0.02141 0.00001 0.00000 0.00013 0.00013 -0.02128 D35 0.20245 -0.00011 0.00000 0.00057 0.00057 0.20302 D36 -1.80516 0.00011 0.00000 0.00928 0.00929 -1.79587 D37 -2.95071 -0.00015 0.00000 -0.00010 -0.00010 -2.95081 D38 -2.91568 -0.00012 0.00000 0.00026 0.00026 -2.91543 D39 1.35990 0.00011 0.00000 0.00897 0.00897 1.36887 D40 0.21435 -0.00016 0.00000 -0.00042 -0.00041 0.21393 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.030289 0.001800 NO RMS Displacement 0.010938 0.001200 NO Predicted change in Energy=-1.192103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248562 -1.151202 1.176514 2 6 0 -1.648993 0.967055 0.824077 3 6 0 0.038718 -0.158039 2.225110 4 1 0 1.055827 -1.871541 1.314432 5 1 0 0.633136 -0.256000 3.131780 6 16 0 2.936690 -0.689869 -1.968678 7 8 0 3.272482 -0.630553 -3.332393 8 8 0 2.575045 -1.673405 -1.029587 9 6 0 -1.612954 -0.183948 -0.118068 10 6 0 -2.529711 -0.360216 -1.082885 11 1 0 -3.362386 0.307242 -1.246612 12 1 0 -2.515131 -1.192901 -1.769942 13 6 0 -2.337868 2.091106 0.570347 14 1 0 -2.910943 2.250781 -0.330654 15 1 0 -2.372739 2.931733 1.246603 16 6 0 -0.857479 0.834048 2.060531 17 1 0 -1.027402 1.587286 2.828830 18 6 0 -0.525172 -1.158476 0.074203 19 1 0 -0.381706 -1.896822 -0.714724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865649 0.000000 3 C 1.459439 2.465177 0.000000 4 H 1.090682 3.951472 2.190876 0.000000 5 H 2.184571 3.468352 1.088567 2.468075 0.000000 6 S 4.163063 5.619019 5.125324 3.963939 5.613313 7 O 5.453935 6.636980 6.447196 5.295903 6.992279 8 O 3.248399 5.315129 4.395719 2.800305 4.805936 9 C 2.465110 1.487865 2.866910 3.467336 3.951154 10 C 3.667335 2.484716 4.192915 4.570265 5.270471 11 H 4.586671 2.767458 4.882300 5.552176 5.954138 12 H 4.039968 3.484901 4.853197 4.767143 5.900529 13 C 4.191614 1.342542 3.666750 5.270048 4.571292 14 H 4.881344 2.138662 4.586376 5.952740 5.552737 15 H 4.852473 2.135953 4.039714 5.901789 4.769782 16 C 2.438449 1.474111 1.347031 3.396707 2.134880 17 H 3.443480 2.188629 2.132428 4.312393 2.499373 18 C 1.346777 2.518564 2.438288 2.132180 3.391890 19 H 2.128372 3.489371 3.441329 2.486888 4.303230 6 7 8 9 10 6 S 0.000000 7 O 1.405700 0.000000 8 O 1.407133 2.622379 0.000000 9 C 4.937609 5.865051 4.537475 0.000000 10 C 5.547508 6.228869 5.271228 1.342530 0.000000 11 H 6.418254 7.017935 6.262839 2.139017 1.079655 12 H 5.478585 6.021125 5.166130 2.135556 1.079641 13 C 6.480852 7.356278 6.392812 2.485012 2.962931 14 H 6.747249 7.453003 6.781136 2.767286 2.743809 15 H 7.186381 8.094788 7.132244 3.485264 4.035849 16 C 5.740433 6.948759 5.255318 2.520585 3.755488 17 H 6.626881 7.833803 6.204604 3.487743 4.620737 18 C 4.046906 5.128915 3.330893 1.473072 2.448315 19 H 3.747117 4.669980 2.981850 2.192238 2.666576 11 12 13 14 15 11 H 0.000000 12 H 1.800596 0.000000 13 C 2.744659 4.036469 0.000000 14 H 2.195478 3.753287 1.079682 0.000000 15 H 3.752795 5.111988 1.079440 1.800305 0.000000 16 C 4.182019 4.639919 2.447936 3.455663 2.712706 17 H 4.868254 5.575974 2.659305 3.737686 2.474048 18 C 3.455817 2.713299 3.753906 4.180771 4.638732 19 H 3.745031 2.482034 4.624018 4.873105 5.579064 16 17 18 19 16 C 0.000000 17 H 1.089277 0.000000 18 C 2.833033 3.921660 0.000000 19 H 3.922505 5.011258 1.090019 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 -0.580691 -1.412576 -0.834321 2 6 0 -2.517472 0.231762 0.491187 3 6 0 -1.582269 -2.005323 0.046278 4 1 0 0.198296 -2.066145 -1.228801 5 1 0 -1.554880 -3.085568 0.177807 6 16 0 3.098243 0.041148 0.463073 7 8 0 4.068045 1.048478 0.607163 8 8 0 2.593240 -0.775307 -0.565711 9 6 0 -1.666472 0.787593 -0.595365 10 6 0 -1.843924 2.020320 -1.096645 11 1 0 -2.614706 2.697773 -0.761076 12 1 0 -1.234610 2.432688 -1.886781 13 6 0 -3.255124 1.005862 1.303011 14 1 0 -3.285888 2.083077 1.236870 15 1 0 -3.877276 0.614147 2.093376 16 6 0 -2.495610 -1.231960 0.664510 17 1 0 -3.249673 -1.653319 1.328114 18 6 0 -0.619076 -0.099316 -1.130432 19 1 0 0.120403 0.355433 -1.789611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5451455 0.4136859 0.3776544 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 311.7413905033 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003192 -0.000306 -0.001853 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137763349173E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9996 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 0.000143437 0.000234067 -0.000300697 2 6 0.000041747 0.000002994 0.000106663 3 6 -0.000096136 0.000163956 -0.000012359 4 1 0.000010816 -0.000036949 -0.000000210 5 1 0.000022353 0.000028156 -0.000021516 6 16 0.000059795 -0.000494639 0.000077964 7 8 -0.000042726 0.000261130 0.000041806 8 8 0.000096282 0.000032931 0.000027377 9 6 -0.000181515 -0.000068513 0.000219698 10 6 0.000091986 0.000102619 -0.000128749 11 1 0.000006956 0.000002722 -0.000009203 12 1 0.000001196 -0.000002385 0.000005981 13 6 -0.000142246 -0.000033945 0.000059074 14 1 -0.000012003 -0.000001145 0.000006709 15 1 0.000001131 0.000001512 0.000004710 16 6 -0.000028092 -0.000159065 -0.000004306 17 1 0.000051352 0.000029801 -0.000029121 18 6 0.000140574 0.000035139 -0.000068813 19 1 -0.000164907 -0.000098386 0.000024993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494639 RMS 0.000118179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632311 RMS 0.000141989 Search for a saddle point. Step number 40 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 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00148 0.00095 0.00222 0.00716 0.00971 Eigenvalues --- 0.01004 0.01670 0.01838 0.01939 0.01963 Eigenvalues --- 0.02155 0.02304 0.02537 0.02773 0.03613 Eigenvalues --- 0.04412 0.04471 0.05444 0.07059 0.07799 Eigenvalues --- 0.08542 0.08616 0.10208 0.10626 0.10753 Eigenvalues --- 0.10840 0.11115 0.12408 0.14723 0.14952 Eigenvalues --- 0.16069 0.17675 0.23997 0.26124 0.26469 Eigenvalues --- 0.26885 0.26956 0.27251 0.27954 0.27970 Eigenvalues --- 0.28126 0.36933 0.37871 0.38952 0.43391 Eigenvalues --- 0.50191 0.54911 0.61441 0.69649 0.75367 Eigenvalues --- 0.76849 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.50273 0.35633 0.35298 0.35072 -0.31165 A27 A28 D11 D12 D13 1 0.19766 0.18540 -0.15497 -0.15275 -0.14053 RFO step: Lambda0=1.618135327D-04 Lambda=-1.84912999D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.08224686 RMS(Int)= 0.00959566 Iteration 2 RMS(Cart)= 0.01524995 RMS(Int)= 0.00008776 Iteration 3 RMS(Cart)= 0.00010287 RMS(Int)= 0.00006588 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75794 0.00008 0.00000 -0.00007 -0.00006 2.75788 R2 2.06109 0.00003 0.00000 -0.00020 -0.00020 2.06089 R3 2.54504 -0.00014 0.00000 0.00000 0.00004 2.54508 R4 2.81166 0.00003 0.00000 0.00028 0.00028 2.81193 R5 2.53704 0.00004 0.00000 -0.00001 -0.00001 2.53702 R6 2.78567 -0.00011 0.00000 -0.00033 -0.00037 2.78529 R7 2.05709 -0.00001 0.00000 -0.00013 -0.00013 2.05696 R8 2.54552 -0.00013 0.00000 -0.00062 -0.00065 2.54487 R9 2.65639 0.00008 0.00000 -0.00076 -0.00076 2.65563 R10 2.65910 -0.00003 0.00000 -0.00036 -0.00036 2.65874 R11 9.69225 -0.00003 0.00000 0.27523 0.27523 9.96748 R12 2.53701 0.00001 0.00000 -0.00001 -0.00001 2.53701 R13 2.78370 0.00014 0.00000 0.00052 0.00055 2.78426 R14 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 R15 2.04023 0.00000 0.00000 -0.00015 -0.00015 2.04008 R16 2.04030 0.00000 0.00000 0.00002 0.00002 2.04032 R17 2.03985 0.00000 0.00000 0.00003 0.00003 2.03988 R18 2.05844 -0.00001 0.00000 -0.00003 -0.00003 2.05840 R19 2.05984 0.00003 0.00000 0.00041 0.00041 2.06025 A1 2.05444 0.00001 0.00000 0.00034 0.00030 2.05474 A2 2.10498 0.00000 0.00000 0.00108 0.00116 2.10614 A3 2.12369 -0.00002 0.00000 -0.00139 -0.00143 2.12226 A4 2.14177 0.00002 0.00000 -0.00058 -0.00057 2.14120 A5 2.03569 -0.00002 0.00000 0.00097 0.00095 2.03664 A6 2.10549 0.00000 0.00000 -0.00037 -0.00036 2.10513 A7 2.04731 -0.00003 0.00000 0.00002 0.00002 2.04733 A8 2.10490 0.00007 0.00000 0.00036 0.00036 2.10526 A9 2.13098 -0.00004 0.00000 -0.00038 -0.00038 2.13060 A10 2.40139 0.00009 0.00000 0.00297 0.00297 2.40437 A11 0.59958 0.00052 0.00000 -0.10519 -0.10519 0.49439 A12 2.14135 -0.00002 0.00000 -0.00093 -0.00096 2.14039 A13 2.03422 0.00006 0.00000 0.00189 0.00195 2.03617 A14 2.10737 -0.00003 0.00000 -0.00094 -0.00096 2.10641 A15 2.15851 0.00001 0.00000 -0.00019 -0.00019 2.15832 A16 2.15241 -0.00001 0.00000 0.00006 0.00006 2.15247 A17 1.97220 0.00000 0.00000 0.00012 0.00012 1.97233 A18 2.15782 0.00001 0.00000 -0.00006 -0.00006 2.15776 A19 2.15340 -0.00001 0.00000 -0.00004 -0.00004 2.15335 A20 1.97196 0.00000 0.00000 0.00010 0.00010 1.97206 A21 2.12489 0.00001 0.00000 0.00028 0.00024 2.12512 A22 2.03249 0.00000 0.00000 -0.00018 -0.00016 2.03233 A23 2.12575 -0.00001 0.00000 -0.00010 -0.00008 2.12567 A24 1.68876 -0.00055 0.00000 0.02054 0.02031 1.70907 A25 2.12645 -0.00008 0.00000 -0.00087 -0.00105 2.12540 A26 2.11816 0.00008 0.00000 -0.00223 -0.00219 2.11597 A27 1.97359 0.00063 0.00000 0.01698 0.01678 1.99037 A28 1.03740 0.00006 0.00000 -0.04533 -0.04520 0.99220 A29 2.03851 0.00000 0.00000 0.00312 0.00326 2.04177 D1 -0.10673 0.00008 0.00000 0.00643 0.00643 -0.10030 D2 3.03373 0.00016 0.00000 0.00796 0.00796 3.04169 D3 3.04733 0.00003 0.00000 0.00318 0.00318 3.05051 D4 -0.09539 0.00011 0.00000 0.00471 0.00471 -0.09068 D5 2.13040 0.00032 0.00000 0.04106 0.04107 2.17147 D6 -0.00871 -0.00001 0.00000 0.00287 0.00286 -0.00585 D7 -3.13752 0.00002 0.00000 0.00064 0.00062 -3.13690 D8 -0.99822 0.00028 0.00000 0.03767 0.03768 -0.96054 D9 -3.13734 -0.00006 0.00000 -0.00052 -0.00053 -3.13786 D10 0.01704 -0.00003 0.00000 -0.00275 -0.00277 0.01427 D11 -0.33744 0.00014 0.00000 0.01745 0.01745 -0.32000 D12 2.82779 0.00013 0.00000 0.01608 0.01608 2.84387 D13 2.82743 0.00015 0.00000 0.01649 0.01648 2.84392 D14 -0.29052 0.00015 0.00000 0.01512 0.01511 -0.27541 D15 -0.00578 0.00002 0.00000 0.00088 0.00088 -0.00490 D16 3.13984 0.00001 0.00000 0.00053 0.00053 3.14038 D17 3.11163 0.00000 0.00000 0.00189 0.00190 3.11352 D18 -0.02594 -0.00001 0.00000 0.00155 0.00155 -0.02439 D19 0.20382 -0.00006 0.00000 -0.00872 -0.00872 0.19509 D20 -2.94998 -0.00008 0.00000 -0.00837 -0.00837 -2.95835 D21 -2.91501 -0.00005 0.00000 -0.00965 -0.00966 -2.92467 D22 0.21438 -0.00007 0.00000 -0.00930 -0.00931 0.20507 D23 -0.00939 -0.00008 0.00000 -0.00146 -0.00146 -0.01085 D24 -3.13813 -0.00006 0.00000 -0.00183 -0.00183 -3.13996 D25 3.13102 0.00000 0.00000 0.00014 0.00014 3.13116 D26 0.00228 0.00003 0.00000 -0.00023 -0.00023 0.00205 D27 1.31589 0.00017 0.00000 0.03992 0.03992 1.35581 D28 -0.05856 0.00037 0.00000 0.08225 0.08197 0.02341 D29 2.19108 0.00024 0.00000 0.10284 0.10317 2.29425 D30 -2.19819 -0.00005 0.00000 0.08699 0.08694 -2.11125 D31 -0.00854 0.00001 0.00000 0.00056 0.00056 -0.00798 D32 -3.13826 0.00000 0.00000 0.00115 0.00115 -3.13711 D33 3.10844 0.00001 0.00000 0.00203 0.00203 3.11047 D34 -0.02128 0.00001 0.00000 0.00261 0.00261 -0.01866 D35 0.20302 -0.00012 0.00000 -0.01280 -0.01279 0.19023 D36 -1.79587 0.00015 0.00000 -0.05572 -0.05577 -1.85165 D37 -2.95081 -0.00015 0.00000 -0.01070 -0.01067 -2.96148 D38 -2.91543 -0.00012 0.00000 -0.01414 -0.01413 -2.92956 D39 1.36887 0.00014 0.00000 -0.05706 -0.05711 1.31175 D40 0.21393 -0.00015 0.00000 -0.01204 -0.01201 0.20192 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.388727 0.001800 NO RMS Displacement 0.091301 0.001200 NO Predicted change in Energy=-1.303897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261258 -1.109206 1.217801 2 6 0 -1.674550 0.972558 0.853756 3 6 0 0.013966 -0.129878 2.271189 4 1 0 1.076661 -1.818212 1.365383 5 1 0 0.595261 -0.223760 3.186672 6 16 0 2.948326 -0.794553 -2.092993 7 8 0 3.419669 -0.691883 -3.412899 8 8 0 2.463383 -1.798879 -1.235292 9 6 0 -1.590353 -0.162350 -0.104926 10 6 0 -2.475968 -0.338030 -1.098505 11 1 0 -3.314822 0.318225 -1.275479 12 1 0 -2.427885 -1.159244 -1.797613 13 6 0 -2.391997 2.079760 0.605212 14 1 0 -2.955796 2.235790 -0.302268 15 1 0 -2.461802 2.908976 1.292785 16 6 0 -0.900435 0.844088 2.101419 17 1 0 -1.099209 1.585625 2.874139 18 6 0 -0.490811 -1.121291 0.100611 19 1 0 -0.316920 -1.851458 -0.690105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865942 0.000000 3 C 1.459405 2.464868 0.000000 4 H 1.090574 3.952129 2.190953 0.000000 5 H 2.184496 3.467812 1.088497 2.468018 0.000000 6 S 4.275593 5.759948 5.300787 4.063419 5.808406 7 O 5.620774 6.850240 6.650077 5.439695 7.193800 8 O 3.367888 5.400693 4.591364 2.947352 5.052192 9 C 2.464671 1.488011 2.867197 3.466503 3.951619 10 C 3.667750 2.484197 4.194990 4.569776 5.273352 11 H 4.587193 2.766276 4.884719 5.551903 5.957624 12 H 4.040633 3.484516 4.855655 4.766616 5.904036 13 C 4.193391 1.342534 3.666966 5.272915 4.570979 14 H 4.883548 2.138629 4.586780 5.956232 5.552666 15 H 4.854530 2.135936 4.039967 5.905277 4.769327 16 C 2.438374 1.473914 1.346685 3.396836 2.134287 17 H 3.443318 2.188337 2.132055 4.312408 2.498556 18 C 1.346798 2.520450 2.439079 2.131270 3.392474 19 H 2.127283 3.493098 3.441306 2.483587 4.302426 6 7 8 9 10 6 S 0.000000 7 O 1.405296 0.000000 8 O 1.406944 2.623337 0.000000 9 C 4.995167 6.026891 4.515388 0.000000 10 C 5.533569 6.343514 5.152668 1.342527 0.000000 11 H 6.413550 7.137384 6.153974 2.138911 1.079660 12 H 5.396656 6.084527 4.964861 2.135521 1.079563 13 C 6.637849 7.589643 6.481205 2.484751 2.958954 14 H 6.873742 7.674233 6.820307 2.766669 2.736563 15 H 7.378963 8.348733 7.267222 3.485120 4.032557 16 C 5.923782 7.171486 5.425328 2.521282 3.757555 17 H 6.835217 8.070574 6.405807 3.488764 4.623615 18 C 4.092226 5.274561 3.312254 1.473365 2.447903 19 H 3.707691 4.766583 2.833739 2.194801 2.668098 11 12 13 14 15 11 H 0.000000 12 H 1.800609 0.000000 13 C 2.737081 4.033113 0.000000 14 H 2.180160 3.747133 1.079692 0.000000 15 H 3.746413 5.109024 1.079457 1.800390 0.000000 16 C 4.184404 4.642079 2.447504 3.455294 2.712106 17 H 4.871814 5.578975 2.657725 3.736201 2.471558 18 C 3.455556 2.712370 3.757107 4.184311 4.642104 19 H 3.746679 2.482319 4.630147 4.880541 5.585168 16 17 18 19 16 C 0.000000 17 H 1.089260 0.000000 18 C 2.834385 3.923009 0.000000 19 H 3.924164 5.012919 1.090236 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 -0.654444 -1.457092 -0.764750 2 6 0 -2.583453 0.269031 0.465311 3 6 0 -1.712780 -2.004204 0.078135 4 1 0 0.111919 -2.143470 -1.126586 5 1 0 -1.731076 -3.083370 0.219175 6 16 0 3.171228 0.024090 0.439839 7 8 0 4.233093 0.912380 0.681175 8 8 0 2.616759 -0.663408 -0.655333 9 6 0 -1.659035 0.785947 -0.579881 10 6 0 -1.757186 2.026361 -1.083982 11 1 0 -2.510326 2.737882 -0.780365 12 1 0 -1.095380 2.411404 -1.845042 13 6 0 -3.334797 1.075556 1.231731 14 1 0 -3.325439 2.152484 1.155092 15 1 0 -4.009655 0.712831 1.992141 16 6 0 -2.622413 -1.192687 0.650472 17 1 0 -3.419175 -1.580315 1.284035 18 6 0 -0.628352 -0.145684 -1.070353 19 1 0 0.155427 0.271982 -1.702698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5862927 0.3954995 0.3621107 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 310.5089115654 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.002858 0.001727 0.008665 Ang= 1.06 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) = -0.138180500782E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9996 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 0.000410263 0.000095923 -0.000242409 2 6 0.000127749 -0.000173441 -0.000026819 3 6 0.000182843 -0.000255350 -0.000017101 4 1 -0.000251067 0.000026637 0.000169856 5 1 0.000054748 0.000012965 0.000007124 6 16 0.000004061 -0.000469746 0.000195606 7 8 0.000029262 0.000250882 -0.000109408 8 8 -0.000116298 0.000085460 -0.000003007 9 6 -0.000048260 -0.000227854 0.000183841 10 6 0.000000333 -0.000006449 -0.000184688 11 1 -0.000026936 -0.000008172 -0.000033787 12 1 0.000029077 -0.000022918 -0.000041075 13 6 -0.000195079 0.000100997 0.000084937 14 1 -0.000002595 0.000039253 0.000009951 15 1 -0.000011337 -0.000005673 -0.000004002 16 6 -0.000237397 0.000100774 -0.000089793 17 1 0.000057460 0.000064125 -0.000003916 18 6 0.000113997 0.000463526 0.000360125 19 1 -0.000120823 -0.000070937 -0.000255434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469746 RMS 0.000164508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387568 RMS 0.000125370 Search for a saddle point. Step number 41 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 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00172 0.00097 0.00216 0.00714 0.00907 Eigenvalues --- 0.00978 0.01669 0.01838 0.01936 0.01962 Eigenvalues --- 0.02150 0.02303 0.02526 0.02757 0.03472 Eigenvalues --- 0.04411 0.04471 0.05104 0.07052 0.07762 Eigenvalues --- 0.08542 0.08616 0.10205 0.10625 0.10751 Eigenvalues --- 0.10838 0.11115 0.12338 0.14728 0.14952 Eigenvalues --- 0.16062 0.17672 0.23901 0.26124 0.26465 Eigenvalues --- 0.26885 0.26956 0.27247 0.27953 0.27970 Eigenvalues --- 0.28125 0.36918 0.37867 0.38952 0.43391 Eigenvalues --- 0.50185 0.54906 0.61430 0.69643 0.75368 Eigenvalues --- 0.76848 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.60985 0.38506 0.32679 0.32338 -0.25184 A28 D11 D12 A27 D13 1 0.19477 -0.13188 -0.12850 0.12243 -0.11939 RFO step: Lambda0=6.081903329D-06 Lambda=-7.06615321D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07174436 RMS(Int)= 0.00133443 Iteration 2 RMS(Cart)= 0.00177504 RMS(Int)= 0.00020990 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00020990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75788 -0.00012 0.00000 0.00107 0.00111 2.75899 R2 2.06089 -0.00018 0.00000 -0.00037 -0.00037 2.06051 R3 2.54508 -0.00002 0.00000 -0.00034 -0.00039 2.54469 R4 2.81193 0.00001 0.00000 -0.00067 -0.00070 2.81124 R5 2.53702 0.00021 0.00000 -0.00015 -0.00015 2.53687 R6 2.78529 -0.00001 0.00000 -0.00009 -0.00005 2.78525 R7 2.05696 0.00003 0.00000 -0.00001 -0.00001 2.05695 R8 2.54487 0.00026 0.00000 -0.00020 -0.00012 2.54474 R9 2.65563 0.00025 0.00000 -0.00104 -0.00104 2.65459 R10 2.65874 -0.00002 0.00000 -0.00117 -0.00117 2.65757 R11 9.96748 -0.00013 0.00000 0.05443 0.05443 10.02191 R12 2.53701 0.00020 0.00000 -0.00015 -0.00015 2.53686 R13 2.78426 -0.00011 0.00000 -0.00054 -0.00063 2.78363 R14 2.04026 0.00002 0.00000 0.00000 0.00000 2.04026 R15 2.04008 0.00005 0.00000 0.00034 0.00034 2.04042 R16 2.04032 0.00000 0.00000 -0.00009 -0.00009 2.04023 R17 2.03988 -0.00001 0.00000 0.00004 0.00004 2.03992 R18 2.05840 0.00003 0.00000 -0.00015 -0.00015 2.05825 R19 2.06025 0.00021 0.00000 0.00132 0.00132 2.06157 A1 2.05474 -0.00008 0.00000 -0.00049 -0.00039 2.05436 A2 2.10614 -0.00008 0.00000 -0.00132 -0.00154 2.10460 A3 2.12226 0.00015 0.00000 0.00186 0.00196 2.12422 A4 2.14120 0.00015 0.00000 0.00097 0.00105 2.14225 A5 2.03664 -0.00006 0.00000 -0.00236 -0.00253 2.03410 A6 2.10513 -0.00010 0.00000 0.00129 0.00137 2.10650 A7 2.04733 0.00000 0.00000 -0.00017 -0.00014 2.04718 A8 2.10526 -0.00003 0.00000 -0.00034 -0.00041 2.10486 A9 2.13060 0.00003 0.00000 0.00051 0.00054 2.13114 A10 2.40437 0.00019 0.00000 0.01228 0.01228 2.41665 A11 0.49439 -0.00034 0.00000 0.00416 0.00416 0.49854 A12 2.14039 0.00019 0.00000 0.00132 0.00149 2.14188 A13 2.03617 -0.00001 0.00000 -0.00277 -0.00311 2.03306 A14 2.10641 -0.00018 0.00000 0.00145 0.00162 2.10803 A15 2.15832 0.00006 0.00000 0.00013 0.00013 2.15845 A16 2.15247 -0.00004 0.00000 -0.00042 -0.00042 2.15205 A17 1.97233 -0.00002 0.00000 0.00030 0.00030 1.97263 A18 2.15776 0.00005 0.00000 0.00013 0.00013 2.15790 A19 2.15335 -0.00002 0.00000 -0.00024 -0.00024 2.15311 A20 1.97206 -0.00003 0.00000 0.00010 0.00010 1.97217 A21 2.12512 0.00003 0.00000 -0.00155 -0.00162 2.12351 A22 2.03233 -0.00001 0.00000 0.00045 0.00048 2.03281 A23 2.12567 -0.00003 0.00000 0.00103 0.00106 2.12672 A24 1.70907 -0.00030 0.00000 -0.06751 -0.06704 1.64203 A25 2.12540 0.00015 0.00000 0.00002 0.00029 2.12569 A26 2.11597 0.00008 0.00000 0.00068 0.00070 2.11667 A27 1.99037 0.00032 0.00000 0.06913 0.06915 2.05952 A28 0.99220 0.00000 0.00000 0.01121 0.01190 1.00410 A29 2.04177 -0.00024 0.00000 -0.00073 -0.00103 2.04074 D1 -0.10030 0.00011 0.00000 -0.00628 -0.00623 -0.10653 D2 3.04169 0.00016 0.00000 -0.00320 -0.00311 3.03858 D3 3.05051 0.00003 0.00000 -0.01209 -0.01205 3.03846 D4 -0.09068 0.00008 0.00000 -0.00902 -0.00894 -0.09962 D5 2.17147 0.00021 0.00000 0.03787 0.03838 2.20986 D6 -0.00585 -0.00005 0.00000 0.00401 0.00388 -0.00197 D7 -3.13690 -0.00001 0.00000 0.00799 0.00778 -3.12912 D8 -0.96054 0.00012 0.00000 0.03184 0.03234 -0.92820 D9 -3.13786 -0.00014 0.00000 -0.00202 -0.00216 -3.14003 D10 0.01427 -0.00009 0.00000 0.00196 0.00174 0.01601 D11 -0.32000 0.00010 0.00000 -0.04110 -0.04107 -0.36107 D12 2.84387 0.00009 0.00000 -0.04127 -0.04126 2.80261 D13 2.84392 0.00010 0.00000 -0.03607 -0.03602 2.80789 D14 -0.27541 0.00009 0.00000 -0.03624 -0.03621 -0.31161 D15 -0.00490 -0.00001 0.00000 0.00024 0.00026 -0.00464 D16 3.14038 -0.00001 0.00000 0.00149 0.00150 -3.14131 D17 3.11352 -0.00001 0.00000 -0.00503 -0.00505 3.10848 D18 -0.02439 -0.00001 0.00000 -0.00378 -0.00380 -0.02819 D19 0.19509 -0.00006 0.00000 0.03323 0.03321 0.22830 D20 -2.95835 -0.00006 0.00000 0.02712 0.02712 -2.93123 D21 -2.92467 -0.00006 0.00000 0.03816 0.03815 -2.88652 D22 0.20507 -0.00007 0.00000 0.03204 0.03206 0.23713 D23 -0.01085 -0.00002 0.00000 -0.01058 -0.01057 -0.02142 D24 -3.13996 -0.00002 0.00000 -0.00413 -0.00415 3.13908 D25 3.13116 0.00003 0.00000 -0.00736 -0.00731 3.12386 D26 0.00205 0.00003 0.00000 -0.00091 -0.00088 0.00117 D27 1.35581 -0.00022 0.00000 0.01818 0.01818 1.37399 D28 0.02341 0.00023 0.00000 0.09086 0.09153 0.11494 D29 2.29425 0.00039 0.00000 0.08215 0.08101 2.37527 D30 -2.11125 -0.00008 0.00000 0.04659 0.04705 -2.06420 D31 -0.00798 0.00000 0.00000 -0.00325 -0.00325 -0.01123 D32 -3.13711 -0.00003 0.00000 -0.00321 -0.00321 -3.14032 D33 3.11047 0.00000 0.00000 -0.00312 -0.00312 3.10735 D34 -0.01866 -0.00002 0.00000 -0.00308 -0.00308 -0.02174 D35 0.19023 -0.00002 0.00000 0.01903 0.01909 0.20932 D36 -1.85165 -0.00001 0.00000 0.05190 0.05181 -1.79984 D37 -2.96148 -0.00006 0.00000 0.01522 0.01536 -2.94612 D38 -2.92956 -0.00003 0.00000 0.01886 0.01891 -2.91064 D39 1.31175 -0.00002 0.00000 0.05173 0.05163 1.36338 D40 0.20192 -0.00007 0.00000 0.01505 0.01518 0.21710 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.276601 0.001800 NO RMS Displacement 0.071450 0.001200 NO Predicted change in Energy=-3.386374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279671 -1.076170 1.152633 2 6 0 -1.694735 0.976866 0.856544 3 6 0 0.035384 -0.118025 2.226813 4 1 0 1.113971 -1.768227 1.270630 5 1 0 0.636087 -0.215990 3.129238 6 16 0 3.050071 -0.855517 -2.023839 7 8 0 3.566040 -0.698471 -3.320922 8 8 0 2.488569 -1.871660 -1.230168 9 6 0 -1.629649 -0.156368 -0.105032 10 6 0 -2.551704 -0.350587 -1.061199 11 1 0 -3.411439 0.287123 -1.202056 12 1 0 -2.514355 -1.170215 -1.763095 13 6 0 -2.405679 2.090595 0.619173 14 1 0 -2.978414 2.253957 -0.281339 15 1 0 -2.459751 2.918784 1.309429 16 6 0 -0.901997 0.839252 2.091444 17 1 0 -1.102691 1.562866 2.880378 18 6 0 -0.503297 -1.091702 0.057175 19 1 0 -0.338106 -1.810230 -0.746923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.863722 0.000000 3 C 1.459993 2.463683 0.000000 4 H 1.090377 3.949155 2.191073 0.000000 5 H 2.184928 3.467098 1.088491 2.468246 0.000000 6 S 4.220637 5.845290 5.263104 3.928746 5.726300 7 O 5.563773 6.923419 6.601501 5.314073 7.100844 8 O 3.345112 5.474349 4.587381 2.855557 5.017704 9 C 2.464398 1.487643 2.865537 3.466696 3.949381 10 C 3.666634 2.484807 4.190242 4.569934 5.266867 11 H 4.585567 2.767789 4.878717 5.551394 5.949428 12 H 4.039418 3.484859 4.850530 4.767164 5.896673 13 C 4.186178 1.342453 3.663509 5.263349 4.568709 14 H 4.874540 2.138592 4.582587 5.944257 5.549531 15 H 4.846512 2.135744 4.036025 5.894155 4.766836 16 C 2.438554 1.473889 1.346620 3.396587 2.134538 17 H 3.443914 2.188565 2.132547 4.312895 2.499922 18 C 1.346592 2.517436 2.438350 2.132068 3.391554 19 H 2.128098 3.489907 3.441824 2.486123 4.302938 6 7 8 9 10 6 S 0.000000 7 O 1.404747 0.000000 8 O 1.406323 2.628416 0.000000 9 C 5.105919 6.134412 4.600856 0.000000 10 C 5.706270 6.531015 5.267501 1.342447 0.000000 11 H 6.613023 7.358411 6.282614 2.138907 1.079658 12 H 5.579413 6.294487 5.079890 2.135361 1.079742 13 C 6.740200 7.678845 6.563016 2.485063 2.967211 14 H 7.003411 7.796523 6.914398 2.767656 2.752075 15 H 7.464192 8.416343 7.340557 3.485158 4.039445 16 C 5.952028 7.184821 5.466085 2.518976 3.751854 17 H 6.866248 8.084975 6.449008 3.485128 4.614864 18 C 4.124661 5.303364 3.349156 1.473034 2.448669 19 H 3.744560 4.806645 2.868342 2.194395 2.670083 11 12 13 14 15 11 H 0.000000 12 H 1.800934 0.000000 13 C 2.753350 4.039789 0.000000 14 H 2.214422 3.759775 1.079646 0.000000 15 H 3.760173 5.115007 1.079479 1.800430 0.000000 16 C 4.177235 4.636284 2.448368 3.455865 2.713412 17 H 4.860463 5.569953 2.662579 3.740642 2.479518 18 C 3.456025 2.713651 3.749921 4.175432 4.634636 19 H 3.748522 2.485616 4.621419 4.868841 5.576158 16 17 18 19 16 C 0.000000 17 H 1.089180 0.000000 18 C 2.832983 3.921286 0.000000 19 H 3.923525 5.011954 1.090937 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 -0.586499 -1.361886 -0.791062 2 6 0 -2.624757 0.198615 0.478287 3 6 0 -1.627987 -2.004228 0.005355 4 1 0 0.226007 -1.987187 -1.162213 5 1 0 -1.588584 -3.088073 0.097766 6 16 0 3.217164 0.008931 0.420044 7 8 0 4.258427 0.884765 0.769327 8 8 0 2.658713 -0.551949 -0.742406 9 6 0 -1.732828 0.805844 -0.545831 10 6 0 -1.913750 2.048371 -1.020760 11 1 0 -2.718427 2.697123 -0.708870 12 1 0 -1.273078 2.497865 -1.764626 13 6 0 -3.402576 0.931910 1.290356 14 1 0 -3.440177 2.010687 1.268894 15 1 0 -4.053113 0.502016 2.036859 16 6 0 -2.593179 -1.270581 0.591489 17 1 0 -3.381066 -1.728611 1.187942 18 6 0 -0.637106 -0.040989 -1.047924 19 1 0 0.128775 0.448414 -1.651294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6125994 0.3858155 0.3562510 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 310.0144612597 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.028254 -0.001377 -0.008794 Ang= -3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138602432196E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9996 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 0.000176404 0.000327457 0.000231121 2 6 -0.000249008 0.000063636 0.000027518 3 6 0.000218686 -0.000467296 -0.000017007 4 1 -0.000125614 -0.000091172 -0.000018060 5 1 -0.000007766 0.000001325 -0.000010954 6 16 0.000036247 -0.000065437 0.000179077 7 8 -0.000080080 -0.000038624 0.000058357 8 8 -0.000070663 0.000028344 -0.000080751 9 6 -0.000176271 -0.000071767 -0.000134063 10 6 0.000058026 0.000092142 -0.000046620 11 1 0.000028495 0.000015753 -0.000005609 12 1 -0.000008329 0.000011616 0.000021221 13 6 -0.000197070 -0.000133367 0.000098254 14 1 0.000008310 -0.000019393 0.000001603 15 1 -0.000015972 -0.000010252 -0.000008824 16 6 0.000097443 0.000434815 -0.000045221 17 1 0.000049526 0.000049707 0.000001408 18 6 0.000339811 -0.000277407 -0.000243801 19 1 -0.000082176 0.000149920 -0.000007649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467296 RMS 0.000147182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402803 RMS 0.000116607 Search for a saddle point. Step number 42 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 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00171 0.00084 0.00207 0.00716 0.00908 Eigenvalues --- 0.00980 0.01668 0.01836 0.01936 0.01962 Eigenvalues --- 0.02149 0.02304 0.02524 0.02757 0.03459 Eigenvalues --- 0.04411 0.04471 0.05071 0.07050 0.07674 Eigenvalues --- 0.08542 0.08615 0.10200 0.10621 0.10748 Eigenvalues --- 0.10835 0.11110 0.12248 0.14699 0.14947 Eigenvalues --- 0.16059 0.17668 0.23879 0.26122 0.26463 Eigenvalues --- 0.26885 0.26956 0.27241 0.27948 0.27969 Eigenvalues --- 0.28125 0.36897 0.37853 0.38943 0.43372 Eigenvalues --- 0.50183 0.54905 0.61371 0.69628 0.75366 Eigenvalues --- 0.76847 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.60238 0.38345 0.33142 0.32820 -0.25049 A28 D11 D12 A27 D13 1 0.19741 -0.13430 -0.13111 0.12358 -0.12119 RFO step: Lambda0=1.010130007D-08 Lambda=-3.09998255D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04004753 RMS(Int)= 0.00056188 Iteration 2 RMS(Cart)= 0.00076610 RMS(Int)= 0.00005581 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 -0.00015 0.00000 -0.00085 -0.00085 2.75814 R2 2.06051 -0.00004 0.00000 0.00002 0.00002 2.06053 R3 2.54469 0.00014 0.00000 0.00045 0.00043 2.54512 R4 2.81124 0.00012 0.00000 0.00042 0.00042 2.81166 R5 2.53687 -0.00004 0.00000 -0.00034 -0.00034 2.53653 R6 2.78525 0.00019 0.00000 0.00056 0.00058 2.78583 R7 2.05695 -0.00001 0.00000 -0.00013 -0.00013 2.05682 R8 2.54474 0.00039 0.00000 0.00097 0.00100 2.54574 R9 2.65459 0.00011 0.00000 0.00034 0.00034 2.65493 R10 2.65757 -0.00004 0.00000 -0.00002 -0.00002 2.65754 R11 10.02191 -0.00019 0.00000 0.05143 0.05143 10.07334 R12 2.53686 -0.00005 0.00000 -0.00033 -0.00033 2.53653 R13 2.78363 0.00022 0.00000 0.00027 0.00025 2.78388 R14 2.04026 -0.00001 0.00000 0.00005 0.00005 2.04030 R15 2.04042 -0.00002 0.00000 -0.00005 -0.00005 2.04037 R16 2.04023 -0.00001 0.00000 0.00005 0.00005 2.04028 R17 2.03992 -0.00001 0.00000 -0.00008 -0.00008 2.03984 R18 2.05825 0.00002 0.00000 -0.00007 -0.00007 2.05818 R19 2.06157 -0.00011 0.00000 -0.00040 -0.00040 2.06117 A1 2.05436 0.00004 0.00000 0.00123 0.00126 2.05561 A2 2.10460 0.00008 0.00000 0.00036 0.00031 2.10491 A3 2.12422 -0.00012 0.00000 -0.00159 -0.00156 2.12266 A4 2.14225 -0.00008 0.00000 -0.00057 -0.00057 2.14168 A5 2.03410 -0.00001 0.00000 -0.00051 -0.00052 2.03359 A6 2.10650 0.00009 0.00000 0.00104 0.00104 2.10754 A7 2.04718 0.00000 0.00000 0.00047 0.00047 2.04765 A8 2.10486 0.00000 0.00000 -0.00026 -0.00027 2.10459 A9 2.13114 0.00000 0.00000 -0.00020 -0.00020 2.13094 A10 2.41665 -0.00009 0.00000 0.00194 0.00194 2.41859 A11 0.49854 -0.00019 0.00000 -0.00676 -0.00676 0.49178 A12 2.14188 -0.00009 0.00000 -0.00047 -0.00044 2.14144 A13 2.03306 0.00002 0.00000 -0.00082 -0.00088 2.03218 A14 2.10803 0.00006 0.00000 0.00125 0.00128 2.10931 A15 2.15845 -0.00002 0.00000 -0.00043 -0.00043 2.15802 A16 2.15205 0.00001 0.00000 0.00016 0.00016 2.15222 A17 1.97263 0.00001 0.00000 0.00027 0.00027 1.97290 A18 2.15790 -0.00003 0.00000 -0.00050 -0.00050 2.15740 A19 2.15311 0.00003 0.00000 0.00029 0.00029 2.15340 A20 1.97217 0.00001 0.00000 0.00021 0.00021 1.97238 A21 2.12351 -0.00002 0.00000 -0.00040 -0.00039 2.12311 A22 2.03281 0.00003 0.00000 0.00029 0.00028 2.03309 A23 2.12672 0.00000 0.00000 0.00020 0.00019 2.12691 A24 1.64203 -0.00030 0.00000 -0.03293 -0.03278 1.60926 A25 2.12569 -0.00002 0.00000 -0.00056 -0.00047 2.12522 A26 2.11667 0.00007 0.00000 0.00048 0.00039 2.11706 A27 2.05952 0.00040 0.00000 0.04028 0.04025 2.09978 A28 1.00410 0.00000 0.00000 -0.00025 -0.00001 1.00409 A29 2.04074 -0.00005 0.00000 0.00006 0.00007 2.04081 D1 -0.10653 0.00007 0.00000 -0.00288 -0.00287 -0.10940 D2 3.03858 0.00011 0.00000 -0.00333 -0.00332 3.03526 D3 3.03846 0.00005 0.00000 -0.00410 -0.00409 3.03437 D4 -0.09962 0.00009 0.00000 -0.00455 -0.00453 -0.10415 D5 2.20986 0.00017 0.00000 0.02306 0.02317 2.23303 D6 -0.00197 -0.00010 0.00000 -0.00175 -0.00178 -0.00375 D7 -3.12912 -0.00007 0.00000 -0.00041 -0.00046 -3.12958 D8 -0.92820 0.00015 0.00000 0.02179 0.02191 -0.90630 D9 -3.14003 -0.00012 0.00000 -0.00301 -0.00305 3.14011 D10 0.01601 -0.00009 0.00000 -0.00167 -0.00173 0.01428 D11 -0.36107 0.00016 0.00000 -0.01212 -0.01211 -0.37318 D12 2.80261 0.00018 0.00000 -0.01015 -0.01015 2.79246 D13 2.80789 0.00017 0.00000 -0.01022 -0.01022 2.79768 D14 -0.31161 0.00019 0.00000 -0.00826 -0.00825 -0.31987 D15 -0.00464 0.00001 0.00000 0.00050 0.00050 -0.00414 D16 -3.14131 0.00000 0.00000 0.00041 0.00041 -3.14089 D17 3.10848 -0.00001 0.00000 -0.00149 -0.00149 3.10698 D18 -0.02819 -0.00002 0.00000 -0.00158 -0.00158 -0.02977 D19 0.22830 -0.00021 0.00000 0.00255 0.00255 0.23085 D20 -2.93123 -0.00010 0.00000 0.00757 0.00757 -2.92366 D21 -2.88652 -0.00020 0.00000 0.00443 0.00443 -2.88209 D22 0.23713 -0.00008 0.00000 0.00945 0.00945 0.24658 D23 -0.02142 0.00007 0.00000 0.00394 0.00395 -0.01748 D24 3.13908 -0.00005 0.00000 -0.00135 -0.00135 3.13773 D25 3.12386 0.00012 0.00000 0.00347 0.00348 3.12734 D26 0.00117 -0.00001 0.00000 -0.00182 -0.00181 -0.00064 D27 1.37399 -0.00017 0.00000 0.00548 0.00548 1.37948 D28 0.11494 0.00018 0.00000 0.05776 0.05802 0.17296 D29 2.37527 0.00015 0.00000 0.05382 0.05358 2.42884 D30 -2.06420 -0.00012 0.00000 0.03318 0.03317 -2.03103 D31 -0.01123 0.00004 0.00000 0.00151 0.00151 -0.00972 D32 -3.14032 0.00002 0.00000 0.00094 0.00094 -3.13938 D33 3.10735 0.00001 0.00000 -0.00057 -0.00057 3.10678 D34 -0.02174 0.00000 0.00000 -0.00114 -0.00114 -0.02288 D35 0.20932 -0.00004 0.00000 0.00805 0.00808 0.21740 D36 -1.79984 0.00005 0.00000 0.01927 0.01922 -1.78062 D37 -2.94612 -0.00007 0.00000 0.00677 0.00681 -2.93931 D38 -2.91064 -0.00001 0.00000 0.01000 0.01002 -2.90062 D39 1.36338 0.00007 0.00000 0.02122 0.02117 1.38455 D40 0.21710 -0.00004 0.00000 0.00872 0.00876 0.22586 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.180336 0.001800 NO RMS Displacement 0.040401 0.001200 NO Predicted change in Energy=-1.579166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290303 -1.053693 1.121861 2 6 0 -1.707871 0.980495 0.861275 3 6 0 0.046755 -0.107688 2.206311 4 1 0 1.133215 -1.737805 1.223998 5 1 0 0.655876 -0.207747 3.102763 6 16 0 3.106228 -0.903668 -1.994640 7 8 0 3.661470 -0.717477 -3.271693 8 8 0 2.484471 -1.924544 -1.253737 9 6 0 -1.645485 -0.148625 -0.105646 10 6 0 -2.582625 -0.351436 -1.044969 11 1 0 -3.452325 0.276479 -1.167674 12 1 0 -2.548351 -1.168335 -1.750156 13 6 0 -2.427293 2.090757 0.634464 14 1 0 -3.009360 2.253342 -0.260216 15 1 0 -2.479768 2.916410 1.327813 16 6 0 -0.900533 0.842692 2.087029 17 1 0 -1.102103 1.556818 2.884289 18 6 0 -0.504748 -1.070139 0.034871 19 1 0 -0.339879 -1.779557 -0.777056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.863307 0.000000 3 C 1.459545 2.464138 0.000000 4 H 1.090386 3.948733 2.191486 0.000000 5 H 2.184775 3.467490 1.088424 2.469552 0.000000 6 S 4.202918 5.906087 5.257561 3.866290 5.698425 7 O 5.548074 6.985296 6.591398 5.257792 7.065912 8 O 3.349062 5.521617 4.606012 2.828415 5.026952 9 C 2.464385 1.487864 2.865396 3.466212 3.948879 10 C 3.666338 2.484553 4.188541 4.569212 5.264240 11 H 4.584604 2.766838 4.875953 5.550191 5.945454 12 H 4.039750 3.484745 4.849038 4.766951 5.894118 13 C 4.184550 1.342272 3.663985 5.261432 4.569634 14 H 4.871795 2.138166 4.582363 5.940797 5.549823 15 H 4.845351 2.135708 4.037356 5.892889 4.768969 16 C 2.438425 1.474197 1.347147 3.397045 2.134841 17 H 3.443794 2.188993 2.133099 4.313671 2.500382 18 C 1.346820 2.517051 2.438364 2.131367 3.391568 19 H 2.128354 3.489042 3.441672 2.485149 4.302918 6 7 8 9 10 6 S 0.000000 7 O 1.404929 0.000000 8 O 1.406310 2.629541 0.000000 9 C 5.168865 6.205740 4.639885 0.000000 10 C 5.793952 6.639353 5.309775 1.342271 0.000000 11 H 6.715001 7.484712 6.332255 2.138525 1.079681 12 H 5.666046 6.409385 5.113470 2.135273 1.079716 13 C 6.818990 7.759979 6.619167 2.484717 2.967985 14 H 7.097559 7.899033 6.973090 2.766494 2.753690 15 H 7.538902 8.489723 7.398844 3.485006 4.039739 16 C 5.980295 7.208461 5.502414 2.519025 3.750305 17 H 6.896955 8.109264 6.488964 3.484754 4.612207 18 C 4.145573 5.330582 3.365404 1.473164 2.449522 19 H 3.758370 4.833428 2.867960 2.194388 2.672306 11 12 13 14 15 11 H 0.000000 12 H 1.801095 0.000000 13 C 2.754994 4.040142 0.000000 14 H 2.219839 3.760362 1.079670 0.000000 15 H 3.760658 5.115050 1.079439 1.800545 0.000000 16 C 4.174366 4.635032 2.449206 3.456392 2.714903 17 H 4.856050 5.567421 2.665133 3.743085 2.483761 18 C 3.456545 2.715193 3.747927 4.172011 4.633030 19 H 3.750625 2.489551 4.618335 4.863900 5.573302 16 17 18 19 16 C 0.000000 17 H 1.089142 0.000000 18 C 2.833182 3.921342 0.000000 19 H 3.923455 5.011769 1.090725 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 -0.558717 -1.308543 -0.804084 2 6 0 -2.654252 0.160168 0.480496 3 6 0 -1.593778 -2.001530 -0.043366 4 1 0 0.276357 -1.899582 -1.181265 5 1 0 -1.528404 -3.086375 0.015834 6 16 0 3.249065 -0.004968 0.406703 7 8 0 4.289162 0.841292 0.826069 8 8 0 2.681603 -0.462093 -0.796098 9 6 0 -1.769271 0.818855 -0.517843 10 6 0 -1.985105 2.064990 -0.967572 11 1 0 -2.814229 2.679924 -0.651153 12 1 0 -1.350720 2.551762 -1.693104 13 6 0 -3.455929 0.850699 1.306435 14 1 0 -3.519406 1.928467 1.314991 15 1 0 -4.101618 0.384215 2.034903 16 6 0 -2.585138 -1.310661 0.552208 17 1 0 -3.369898 -1.806636 1.121761 18 6 0 -0.641617 0.017557 -1.024332 19 1 0 0.119600 0.544905 -1.600643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6353704 0.3791232 0.3515840 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 309.6456410993 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.018562 -0.000283 -0.003814 Ang= -2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138813431742E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9996 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 0.000069044 0.000061777 -0.000231786 2 6 0.000184247 -0.000002018 0.000030566 3 6 -0.000182820 0.000215676 0.000022723 4 1 -0.000080085 -0.000076494 0.000065415 5 1 0.000017849 0.000030151 -0.000020334 6 16 0.000125157 -0.000025649 -0.000090679 7 8 -0.000221392 -0.000128758 0.000350807 8 8 -0.000051305 0.000126212 -0.000080204 9 6 -0.000047463 -0.000017821 0.000158244 10 6 0.000058618 0.000091471 -0.000146114 11 1 0.000000813 -0.000011035 -0.000011720 12 1 0.000004942 0.000001320 0.000000294 13 6 -0.000283551 -0.000067514 0.000143625 14 1 -0.000012472 0.000007009 0.000007997 15 1 -0.000004192 0.000000456 -0.000001505 16 6 0.000047406 -0.000224784 0.000026115 17 1 0.000146396 0.000117623 -0.000092981 18 6 0.000296173 -0.000143268 -0.000048592 19 1 -0.000067365 0.000045644 -0.000081868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350807 RMS 0.000120106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361066 RMS 0.000100682 Search for a saddle point. Step number 43 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 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00173 0.00091 0.00204 0.00716 0.00908 Eigenvalues --- 0.00980 0.01668 0.01836 0.01936 0.01962 Eigenvalues --- 0.02148 0.02306 0.02521 0.02759 0.03449 Eigenvalues --- 0.04410 0.04471 0.04990 0.07049 0.07609 Eigenvalues --- 0.08542 0.08615 0.10199 0.10623 0.10747 Eigenvalues --- 0.10835 0.11114 0.12178 0.14696 0.14946 Eigenvalues --- 0.16063 0.17665 0.23856 0.26122 0.26462 Eigenvalues --- 0.26885 0.26956 0.27237 0.27947 0.27969 Eigenvalues --- 0.28125 0.36894 0.37858 0.38941 0.43367 Eigenvalues --- 0.50183 0.54903 0.61360 0.69629 0.75365 Eigenvalues --- 0.76846 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.60456 0.38474 0.33352 0.32988 -0.24897 A28 D11 D12 A27 D13 1 0.19897 -0.13192 -0.12833 0.12356 -0.11784 RFO step: Lambda0=3.240655943D-08 Lambda=-2.55153319D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03968280 RMS(Int)= 0.00061589 Iteration 2 RMS(Cart)= 0.00085643 RMS(Int)= 0.00005868 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00005868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75814 0.00009 0.00000 0.00061 0.00061 2.75875 R2 2.06053 -0.00001 0.00000 -0.00001 -0.00001 2.06052 R3 2.54512 -0.00011 0.00000 -0.00029 -0.00031 2.54481 R4 2.81166 0.00004 0.00000 -0.00011 -0.00011 2.81155 R5 2.53653 0.00009 0.00000 -0.00002 -0.00002 2.53651 R6 2.78583 -0.00008 0.00000 -0.00012 -0.00010 2.78573 R7 2.05682 -0.00001 0.00000 -0.00005 -0.00005 2.05677 R8 2.54574 -0.00023 0.00000 -0.00064 -0.00061 2.54513 R9 2.65493 -0.00020 0.00000 -0.00120 -0.00120 2.65373 R10 2.65754 -0.00011 0.00000 -0.00070 -0.00070 2.65684 R11 10.07334 -0.00023 0.00000 0.04126 0.04126 10.11460 R12 2.53653 0.00005 0.00000 -0.00006 -0.00006 2.53647 R13 2.78388 0.00007 0.00000 0.00001 -0.00002 2.78386 R14 2.04030 -0.00001 0.00000 -0.00003 -0.00003 2.04027 R15 2.04037 0.00000 0.00000 0.00007 0.00007 2.04044 R16 2.04028 0.00000 0.00000 0.00001 0.00001 2.04029 R17 2.03984 0.00000 0.00000 0.00002 0.00002 2.03986 R18 2.05818 -0.00002 0.00000 -0.00008 -0.00008 2.05810 R19 2.06117 0.00002 0.00000 0.00022 0.00022 2.06139 A1 2.05561 -0.00001 0.00000 -0.00008 -0.00006 2.05556 A2 2.10491 0.00001 0.00000 -0.00011 -0.00017 2.10474 A3 2.12266 0.00001 0.00000 0.00020 0.00023 2.12289 A4 2.14168 0.00003 0.00000 0.00013 0.00013 2.14181 A5 2.03359 0.00000 0.00000 -0.00046 -0.00046 2.03313 A6 2.10754 -0.00003 0.00000 0.00035 0.00035 2.10789 A7 2.04765 -0.00002 0.00000 -0.00017 -0.00017 2.04749 A8 2.10459 0.00005 0.00000 0.00005 0.00005 2.10464 A9 2.13094 -0.00003 0.00000 0.00012 0.00012 2.13106 A10 2.41859 0.00006 0.00000 0.00538 0.00538 2.42397 A11 0.49178 -0.00023 0.00000 -0.00830 -0.00830 0.48348 A12 2.14144 0.00003 0.00000 0.00015 0.00018 2.14162 A13 2.03218 0.00002 0.00000 -0.00035 -0.00041 2.03177 A14 2.10931 -0.00005 0.00000 0.00017 0.00020 2.10951 A15 2.15802 0.00002 0.00000 0.00006 0.00006 2.15808 A16 2.15222 -0.00002 0.00000 -0.00015 -0.00015 2.15206 A17 1.97290 -0.00001 0.00000 0.00009 0.00009 1.97299 A18 2.15740 0.00001 0.00000 -0.00001 -0.00001 2.15738 A19 2.15340 0.00000 0.00000 -0.00005 -0.00005 2.15335 A20 1.97238 -0.00001 0.00000 0.00006 0.00006 1.97244 A21 2.12311 0.00003 0.00000 -0.00029 -0.00028 2.12283 A22 2.03309 -0.00001 0.00000 -0.00007 -0.00007 2.03301 A23 2.12691 -0.00001 0.00000 0.00032 0.00032 2.12723 A24 1.60926 -0.00027 0.00000 -0.03345 -0.03327 1.57598 A25 2.12522 -0.00006 0.00000 -0.00036 -0.00026 2.12496 A26 2.11706 0.00006 0.00000 0.00011 0.00001 2.11707 A27 2.09978 0.00036 0.00000 0.04120 0.04116 2.14094 A28 1.00409 0.00001 0.00000 0.00018 0.00041 1.00450 A29 2.04081 0.00000 0.00000 0.00023 0.00023 2.04104 D1 -0.10940 0.00008 0.00000 0.00107 0.00109 -0.10832 D2 3.03526 0.00012 0.00000 0.00134 0.00136 3.03662 D3 3.03437 0.00007 0.00000 -0.00045 -0.00044 3.03393 D4 -0.10415 0.00012 0.00000 -0.00018 -0.00016 -0.10432 D5 2.23303 0.00014 0.00000 0.02461 0.02474 2.25777 D6 -0.00375 -0.00008 0.00000 -0.00110 -0.00113 -0.00488 D7 -3.12958 -0.00007 0.00000 0.00021 0.00016 -3.12942 D8 -0.90630 0.00013 0.00000 0.02303 0.02316 -0.88314 D9 3.14011 -0.00008 0.00000 -0.00268 -0.00271 3.13739 D10 0.01428 -0.00008 0.00000 -0.00137 -0.00143 0.01286 D11 -0.37318 0.00018 0.00000 -0.00655 -0.00655 -0.37973 D12 2.79246 0.00019 0.00000 -0.00514 -0.00514 2.78732 D13 2.79768 0.00015 0.00000 -0.00731 -0.00731 2.79037 D14 -0.31987 0.00016 0.00000 -0.00590 -0.00590 -0.32577 D15 -0.00414 -0.00001 0.00000 -0.00065 -0.00065 -0.00479 D16 -3.14089 -0.00002 0.00000 -0.00028 -0.00028 -3.14117 D17 3.10698 0.00002 0.00000 0.00012 0.00012 3.10711 D18 -0.02977 0.00001 0.00000 0.00050 0.00050 -0.02927 D19 0.23085 -0.00013 0.00000 0.00495 0.00494 0.23579 D20 -2.92366 -0.00015 0.00000 0.00187 0.00188 -2.92178 D21 -2.88209 -0.00015 0.00000 0.00421 0.00420 -2.87789 D22 0.24658 -0.00017 0.00000 0.00113 0.00114 0.24772 D23 -0.01748 -0.00001 0.00000 -0.00188 -0.00188 -0.01935 D24 3.13773 0.00001 0.00000 0.00136 0.00136 3.13908 D25 3.12734 0.00003 0.00000 -0.00160 -0.00159 3.12575 D26 -0.00064 0.00005 0.00000 0.00164 0.00164 0.00100 D27 1.37948 -0.00019 0.00000 -0.00689 -0.00689 1.37259 D28 0.17296 0.00013 0.00000 0.05197 0.05223 0.22519 D29 2.42884 0.00004 0.00000 0.04694 0.04669 2.47553 D30 -2.03103 -0.00014 0.00000 0.02645 0.02644 -2.00459 D31 -0.00972 0.00001 0.00000 0.00021 0.00021 -0.00952 D32 -3.13938 0.00000 0.00000 -0.00005 -0.00005 -3.13943 D33 3.10678 0.00000 0.00000 -0.00127 -0.00127 3.10551 D34 -0.02288 -0.00001 0.00000 -0.00153 -0.00153 -0.02440 D35 0.21740 -0.00007 0.00000 0.00418 0.00421 0.22160 D36 -1.78062 0.00005 0.00000 0.01555 0.01551 -1.76511 D37 -2.93931 -0.00007 0.00000 0.00293 0.00297 -2.93634 D38 -2.90062 -0.00006 0.00000 0.00556 0.00559 -2.89503 D39 1.38455 0.00006 0.00000 0.01693 0.01689 1.40144 D40 0.22586 -0.00007 0.00000 0.00431 0.00435 0.23021 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.172848 0.001800 NO RMS Displacement 0.040190 0.001200 NO Predicted change in Energy=-1.295320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302589 -1.030258 1.089396 2 6 0 -1.720529 0.982980 0.866356 3 6 0 0.060238 -0.095123 2.183926 4 1 0 1.153941 -1.705826 1.177375 5 1 0 0.680666 -0.194846 3.072596 6 16 0 3.155728 -0.954789 -1.963745 7 8 0 3.752937 -0.748221 -3.217822 8 8 0 2.465702 -1.966349 -1.272898 9 6 0 -1.658742 -0.140156 -0.107460 10 6 0 -2.607752 -0.350544 -1.033057 11 1 0 -3.487359 0.266502 -1.138990 12 1 0 -2.573663 -1.163370 -1.743003 13 6 0 -2.452007 2.088146 0.653710 14 1 0 -3.044718 2.250890 -0.233929 15 1 0 -2.504268 2.909273 1.352442 16 6 0 -0.899346 0.844500 2.082739 17 1 0 -1.099585 1.551106 2.886948 18 6 0 -0.504788 -1.048100 0.011759 19 1 0 -0.341066 -1.749536 -0.807458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.862845 0.000000 3 C 1.459866 2.463620 0.000000 4 H 1.090382 3.948289 2.191734 0.000000 5 H 2.184935 3.467060 1.088398 2.469598 0.000000 6 S 4.179446 5.961737 5.246357 3.799716 5.662878 7 O 5.525990 7.045310 6.575823 5.195146 7.022423 8 O 3.337028 5.549728 4.608403 2.791491 5.020746 9 C 2.464055 1.487807 2.864851 3.466022 3.948238 10 C 3.665638 2.484597 4.187170 4.568712 5.262540 11 H 4.583775 2.767027 4.874216 5.549530 5.943293 12 H 4.038939 3.484740 4.847613 4.766330 5.892257 13 C 4.183546 1.342263 3.663276 5.260352 4.569103 14 H 4.870480 2.138153 4.581544 5.939370 5.549164 15 H 4.844331 2.135680 4.036639 5.891713 4.768469 16 C 2.438462 1.474146 1.346822 3.397033 2.134595 17 H 3.443940 2.188865 2.132955 4.313771 2.500422 18 C 1.346654 2.516674 2.438387 2.131349 3.391470 19 H 2.128311 3.488727 3.441876 2.485261 4.303001 6 7 8 9 10 6 S 0.000000 7 O 1.404292 0.000000 8 O 1.405937 2.631262 0.000000 9 C 5.223844 6.271393 4.658784 0.000000 10 C 5.869326 6.737188 5.329942 1.342242 0.000000 11 H 6.804585 7.600861 6.359441 2.138519 1.079665 12 H 5.737435 6.509478 5.124547 2.135193 1.079755 13 C 6.896174 7.844428 6.658423 2.484749 2.969285 14 H 7.191257 8.006647 7.016358 2.766590 2.756267 15 H 7.613385 8.568383 7.440746 3.485003 4.040758 16 C 6.004590 7.230245 5.521297 2.518571 3.748996 17 H 6.922169 8.130319 6.510613 3.484179 4.610562 18 C 4.160613 5.352414 3.364124 1.473155 2.449629 19 H 3.767784 4.855239 2.853347 2.194623 2.673188 11 12 13 14 15 11 H 0.000000 12 H 1.801168 0.000000 13 C 2.757556 4.041211 0.000000 14 H 2.225502 3.762495 1.079673 0.000000 15 H 3.762703 5.115957 1.079448 1.800590 0.000000 16 C 4.172700 4.633701 2.449394 3.456516 2.715216 17 H 4.853848 5.565764 2.665484 3.743408 2.484444 18 C 3.456607 2.715275 3.746972 4.170724 4.632079 19 H 3.751464 2.490647 4.617238 4.862312 5.572173 16 17 18 19 16 C 0.000000 17 H 1.089100 0.000000 18 C 2.833120 3.921271 0.000000 19 H 3.923511 5.011809 1.090841 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 -0.528904 -1.250145 -0.818642 2 6 0 -2.681501 0.120108 0.479283 3 6 0 -1.558140 -1.994768 -0.099325 4 1 0 0.326785 -1.806853 -1.201794 5 1 0 -1.465408 -3.078945 -0.075411 6 16 0 3.277923 -0.021051 0.391800 7 8 0 4.321165 0.784059 0.877061 8 8 0 2.688002 -0.363068 -0.837703 9 6 0 -1.800523 0.833757 -0.484125 10 6 0 -2.045522 2.086029 -0.900539 11 1 0 -2.897117 2.667206 -0.580076 12 1 0 -1.413994 2.612255 -1.600631 13 6 0 -3.510895 0.762190 1.316842 14 1 0 -3.601147 1.837173 1.361121 15 1 0 -4.154161 0.255385 2.020096 16 6 0 -2.576700 -1.350140 0.501444 17 1 0 -3.356949 -1.884569 1.041570 18 6 0 -0.643070 0.079871 -0.996125 19 1 0 0.113417 0.645828 -1.541428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639695 0.3736130 0.3475942 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 309.4307105514 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.021071 -0.000082 -0.003403 Ang= -2.45 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) = -0.138996156010E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9996 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 0.000117119 0.000156580 0.000087114 2 6 -0.000022439 -0.000013498 0.000035519 3 6 0.000107197 -0.000194364 -0.000023990 4 1 -0.000083772 -0.000079533 0.000018596 5 1 0.000008011 0.000011592 -0.000010699 6 16 0.000059498 0.000128775 0.000175096 7 8 -0.000126758 -0.000170266 0.000043740 8 8 -0.000086457 0.000047031 -0.000035040 9 6 -0.000078462 -0.000014176 0.000116843 10 6 0.000085114 0.000115356 -0.000157833 11 1 0.000006211 0.000000556 -0.000009342 12 1 -0.000000130 0.000002218 0.000006845 13 6 -0.000251547 -0.000091989 0.000139913 14 1 0.000002921 0.000002138 0.000007311 15 1 -0.000008909 -0.000006294 -0.000008047 16 6 0.000008357 0.000196407 -0.000075968 17 1 0.000088506 0.000084598 -0.000035384 18 6 0.000231787 -0.000222090 -0.000183928 19 1 -0.000056247 0.000046958 -0.000090746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251547 RMS 0.000101622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307075 RMS 0.000090938 Search for a saddle point. Step number 44 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 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00174 0.00104 0.00202 0.00716 0.00907 Eigenvalues --- 0.00980 0.01668 0.01835 0.01935 0.01963 Eigenvalues --- 0.02147 0.02308 0.02519 0.02755 0.03433 Eigenvalues --- 0.04410 0.04471 0.04870 0.07046 0.07538 Eigenvalues --- 0.08541 0.08615 0.10198 0.10621 0.10746 Eigenvalues --- 0.10834 0.11111 0.12093 0.14691 0.14945 Eigenvalues --- 0.16062 0.17663 0.23829 0.26121 0.26461 Eigenvalues --- 0.26885 0.26955 0.27232 0.27945 0.27969 Eigenvalues --- 0.28125 0.36884 0.37858 0.38938 0.43361 Eigenvalues --- 0.50182 0.54900 0.61340 0.69623 0.75365 Eigenvalues --- 0.76845 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.60110 0.38429 0.33506 0.33170 -0.24330 A28 D11 D12 D13 A27 1 0.19977 -0.13412 -0.13082 -0.11913 0.11897 RFO step: Lambda0=5.506196336D-08 Lambda=-2.30481457D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04134026 RMS(Int)= 0.00059310 Iteration 2 RMS(Cart)= 0.00073084 RMS(Int)= 0.00006908 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00006908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 -0.00007 0.00000 -0.00058 -0.00058 2.75816 R2 2.06052 -0.00001 0.00000 0.00009 0.00009 2.06061 R3 2.54481 0.00007 0.00000 0.00031 0.00028 2.54509 R4 2.81155 0.00007 0.00000 0.00007 0.00007 2.81162 R5 2.53651 0.00004 0.00000 -0.00004 -0.00004 2.53646 R6 2.78573 0.00002 0.00000 0.00019 0.00022 2.78595 R7 2.05677 -0.00001 0.00000 -0.00006 -0.00006 2.05671 R8 2.54513 0.00018 0.00000 0.00062 0.00065 2.54577 R9 2.65373 0.00011 0.00000 0.00008 0.00008 2.65381 R10 2.65684 -0.00001 0.00000 -0.00013 -0.00013 2.65671 R11 10.11460 -0.00023 0.00000 0.02548 0.02548 10.14007 R12 2.53647 0.00003 0.00000 -0.00004 -0.00004 2.53643 R13 2.78386 0.00013 0.00000 -0.00004 -0.00007 2.78379 R14 2.04027 0.00000 0.00000 0.00002 0.00002 2.04029 R15 2.04044 -0.00001 0.00000 0.00003 0.00003 2.04047 R16 2.04029 -0.00001 0.00000 0.00000 0.00000 2.04028 R17 2.03986 -0.00001 0.00000 -0.00005 -0.00005 2.03981 R18 2.05810 0.00001 0.00000 0.00002 0.00002 2.05812 R19 2.06139 0.00003 0.00000 0.00021 0.00021 2.06160 A1 2.05556 0.00002 0.00000 0.00084 0.00088 2.05643 A2 2.10474 0.00003 0.00000 0.00007 0.00000 2.10474 A3 2.12289 -0.00005 0.00000 -0.00092 -0.00088 2.12201 A4 2.14181 0.00001 0.00000 -0.00008 -0.00008 2.14173 A5 2.03313 0.00000 0.00000 -0.00005 -0.00005 2.03308 A6 2.10789 0.00000 0.00000 0.00012 0.00011 2.10800 A7 2.04749 -0.00001 0.00000 0.00033 0.00033 2.04782 A8 2.10464 0.00001 0.00000 -0.00018 -0.00019 2.10445 A9 2.13106 -0.00001 0.00000 -0.00015 -0.00014 2.13091 A10 2.42397 0.00002 0.00000 0.00331 0.00331 2.42728 A11 0.48348 -0.00019 0.00000 -0.00243 -0.00243 0.48106 A12 2.14162 -0.00001 0.00000 0.00009 0.00013 2.14174 A13 2.03177 0.00004 0.00000 -0.00023 -0.00030 2.03147 A14 2.10951 -0.00003 0.00000 0.00014 0.00017 2.10969 A15 2.15808 0.00001 0.00000 -0.00007 -0.00007 2.15801 A16 2.15206 -0.00001 0.00000 -0.00005 -0.00005 2.15202 A17 1.97299 0.00000 0.00000 0.00012 0.00012 1.97312 A18 2.15738 0.00000 0.00000 -0.00013 -0.00013 2.15726 A19 2.15335 0.00001 0.00000 0.00010 0.00010 2.15345 A20 1.97244 -0.00001 0.00000 0.00002 0.00002 1.97246 A21 2.12283 0.00001 0.00000 0.00011 0.00013 2.12296 A22 2.03301 0.00000 0.00000 0.00007 0.00006 2.03307 A23 2.12723 -0.00001 0.00000 -0.00015 -0.00016 2.12707 A24 1.57598 -0.00024 0.00000 -0.03639 -0.03617 1.53981 A25 2.12496 -0.00003 0.00000 0.00007 0.00020 2.12515 A26 2.11707 0.00004 0.00000 -0.00034 -0.00042 2.11665 A27 2.14094 0.00031 0.00000 0.04193 0.04186 2.18280 A28 1.00450 0.00001 0.00000 0.00331 0.00353 1.00803 A29 2.04104 0.00000 0.00000 0.00026 0.00021 2.04125 D1 -0.10832 0.00006 0.00000 -0.00017 -0.00015 -0.10846 D2 3.03662 0.00010 0.00000 -0.00034 -0.00031 3.03631 D3 3.03393 0.00006 0.00000 -0.00056 -0.00055 3.03338 D4 -0.10432 0.00010 0.00000 -0.00074 -0.00071 -0.10503 D5 2.25777 0.00011 0.00000 0.02312 0.02330 2.28107 D6 -0.00488 -0.00008 0.00000 -0.00142 -0.00147 -0.00635 D7 -3.12942 -0.00008 0.00000 -0.00072 -0.00078 -3.13020 D8 -0.88314 0.00011 0.00000 0.02271 0.02288 -0.86026 D9 3.13739 -0.00008 0.00000 -0.00183 -0.00189 3.13551 D10 0.01286 -0.00007 0.00000 -0.00113 -0.00120 0.01166 D11 -0.37973 0.00019 0.00000 -0.00147 -0.00146 -0.38119 D12 2.78732 0.00019 0.00000 -0.00130 -0.00130 2.78603 D13 2.79037 0.00019 0.00000 -0.00089 -0.00088 2.78949 D14 -0.32577 0.00019 0.00000 -0.00072 -0.00071 -0.32648 D15 -0.00479 0.00000 0.00000 0.00007 0.00007 -0.00472 D16 -3.14117 0.00000 0.00000 0.00015 0.00016 -3.14101 D17 3.10711 0.00000 0.00000 -0.00053 -0.00054 3.10657 D18 -0.02927 -0.00001 0.00000 -0.00045 -0.00045 -0.02972 D19 0.23579 -0.00018 0.00000 -0.00130 -0.00131 0.23448 D20 -2.92178 -0.00012 0.00000 0.00120 0.00120 -2.92058 D21 -2.87789 -0.00017 0.00000 -0.00073 -0.00073 -2.87862 D22 0.24772 -0.00012 0.00000 0.00177 0.00178 0.24950 D23 -0.01935 0.00003 0.00000 0.00211 0.00211 -0.01724 D24 3.13908 -0.00003 0.00000 -0.00054 -0.00054 3.13854 D25 3.12575 0.00007 0.00000 0.00192 0.00194 3.12769 D26 0.00100 0.00002 0.00000 -0.00072 -0.00071 0.00029 D27 1.37259 -0.00018 0.00000 -0.01165 -0.01165 1.36094 D28 0.22519 0.00007 0.00000 0.04784 0.04811 0.27330 D29 2.47553 -0.00001 0.00000 0.03978 0.03945 2.51499 D30 -2.00459 -0.00016 0.00000 0.02076 0.02083 -1.98377 D31 -0.00952 0.00001 0.00000 0.00012 0.00012 -0.00940 D32 -3.13943 0.00000 0.00000 -0.00019 -0.00019 -3.13962 D33 3.10551 0.00001 0.00000 -0.00006 -0.00006 3.10545 D34 -0.02440 0.00000 0.00000 -0.00037 -0.00037 -0.02477 D35 0.22160 -0.00007 0.00000 0.00211 0.00214 0.22374 D36 -1.76511 0.00004 0.00000 0.01738 0.01737 -1.74774 D37 -2.93634 -0.00007 0.00000 0.00143 0.00147 -2.93486 D38 -2.89503 -0.00007 0.00000 0.00228 0.00230 -2.89273 D39 1.40144 0.00004 0.00000 0.01754 0.01753 1.41897 D40 0.23021 -0.00007 0.00000 0.00160 0.00163 0.23185 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.158174 0.001800 NO RMS Displacement 0.041661 0.001200 NO Predicted change in Energy=-1.165162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315196 -1.007381 1.052997 2 6 0 -1.732908 0.984820 0.870907 3 6 0 0.078022 -0.082345 2.156794 4 1 0 1.174390 -1.675037 1.124111 5 1 0 0.711066 -0.181359 3.036561 6 16 0 3.203099 -1.005240 -1.921883 7 8 0 3.836639 -0.781191 -3.155004 8 8 0 2.450517 -2.004550 -1.280427 9 6 0 -1.672880 -0.131846 -0.110489 10 6 0 -2.633246 -0.348074 -1.022905 11 1 0 -3.521455 0.259264 -1.111912 12 1 0 -2.600259 -1.156257 -1.738207 13 6 0 -2.479090 2.083227 0.675155 14 1 0 -3.085954 2.244594 -0.203120 15 1 0 -2.530266 2.899742 1.379308 16 6 0 -0.892546 0.848285 2.074482 17 1 0 -1.089563 1.547084 2.886287 18 6 0 -0.506744 -1.026747 -0.013735 19 1 0 -0.346040 -1.720709 -0.840034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.862997 0.000000 3 C 1.459558 2.464105 0.000000 4 H 1.090429 3.948586 2.192059 0.000000 5 H 2.184845 3.467426 1.088365 2.470466 0.000000 6 S 4.146071 6.010339 5.220483 3.720534 5.610274 7 O 5.491721 7.095534 6.544523 5.118335 6.961643 8 O 3.316446 5.573653 4.597618 2.742059 4.998610 9 C 2.464287 1.487845 2.865079 3.465923 3.948363 10 C 3.665701 2.484700 4.187131 4.568216 5.262269 11 H 4.583788 2.767110 4.874153 5.549079 5.942912 12 H 4.038918 3.484822 4.847423 4.765498 5.891834 13 C 4.183618 1.342239 3.663848 5.260611 4.569648 14 H 4.870420 2.138059 4.581984 5.939324 5.549607 15 H 4.844455 2.135692 4.037387 5.892215 4.769267 16 C 2.438353 1.474260 1.347164 3.397437 2.134792 17 H 3.443776 2.189016 2.133179 4.314256 2.500473 18 C 1.346803 2.516440 2.438246 2.131006 3.391467 19 H 2.128294 3.488639 3.441662 2.484283 4.302913 6 7 8 9 10 6 S 0.000000 7 O 1.404335 0.000000 8 O 1.405868 2.632865 0.000000 9 C 5.274385 6.328153 4.677412 0.000000 10 C 5.941629 6.825895 5.353025 1.342222 0.000000 11 H 6.890185 7.707030 6.388873 2.138467 1.079674 12 H 5.808227 6.601639 5.141935 2.135162 1.079771 13 C 6.969255 7.922338 6.695913 2.484705 2.969578 14 H 7.284762 8.111182 7.061750 2.766374 2.756613 15 H 7.682332 8.639834 7.478935 3.484986 4.040982 16 C 6.015048 7.236567 5.529028 2.518665 3.749015 17 H 6.932518 8.135448 6.519799 3.484211 4.610462 18 C 4.171862 5.365896 3.362440 1.473120 2.449700 19 H 3.778714 4.872020 2.845214 2.194818 2.673739 11 12 13 14 15 11 H 0.000000 12 H 1.801263 0.000000 13 C 2.758074 4.041443 0.000000 14 H 2.226454 3.762735 1.079671 0.000000 15 H 3.763078 5.116144 1.079419 1.800579 0.000000 16 C 4.172674 4.633688 2.449555 3.456615 2.715487 17 H 4.853676 5.565627 2.665959 3.743866 2.485215 18 C 3.456631 2.715397 3.746553 4.170115 4.631687 19 H 3.751995 2.491349 4.616885 4.861729 5.571793 16 17 18 19 16 C 0.000000 17 H 1.089111 0.000000 18 C 2.832885 3.921022 0.000000 19 H 3.923366 5.011662 1.090953 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 -0.494075 -1.183900 -0.834919 2 6 0 -2.706539 0.075481 0.474935 3 6 0 -1.512380 -1.983825 -0.161505 4 1 0 0.383698 -1.700484 -1.224393 5 1 0 -1.389099 -3.065083 -0.176411 6 16 0 3.301922 -0.037860 0.376240 7 8 0 4.344761 0.726412 0.924446 8 8 0 2.691773 -0.263062 -0.870142 9 6 0 -1.831765 0.849042 -0.447050 10 6 0 -2.107435 2.107650 -0.823179 11 1 0 -2.981277 2.651581 -0.497242 12 1 0 -1.480438 2.677056 -1.492923 13 6 0 -3.567379 0.662391 1.321159 14 1 0 -3.689622 1.732017 1.402691 15 1 0 -4.206471 0.112036 1.994818 16 6 0 -2.558525 -1.391044 0.445983 17 1 0 -3.331717 -1.967366 0.952136 18 6 0 -0.644074 0.148188 -0.965003 19 1 0 0.104932 0.755307 -1.475469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6944603 0.3692222 0.3443197 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 309.2963326270 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.023171 0.000127 -0.003841 Ang= -2.69 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) = -0.139160877270E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9996 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 0.000024673 0.000075906 -0.000166375 2 6 0.000138460 0.000001423 0.000049294 3 6 -0.000168958 0.000191189 0.000019479 4 1 -0.000079482 -0.000092693 0.000043245 5 1 0.000009549 0.000030620 -0.000021851 6 16 0.000158594 0.000200055 0.000004467 7 8 -0.000277565 -0.000277736 0.000248804 8 8 -0.000019113 0.000118551 -0.000069972 9 6 -0.000023892 0.000035156 0.000167778 10 6 0.000083972 0.000127682 -0.000159885 11 1 0.000005102 -0.000007846 -0.000008834 12 1 0.000000609 0.000002985 0.000006734 13 6 -0.000264248 -0.000096389 0.000152001 14 1 -0.000008623 0.000002970 0.000007217 15 1 -0.000002676 0.000000757 -0.000002271 16 6 0.000069580 -0.000175189 0.000005003 17 1 0.000130035 0.000111955 -0.000087612 18 6 0.000304460 -0.000293294 -0.000107350 19 1 -0.000080476 0.000043898 -0.000079872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304460 RMS 0.000125599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256090 RMS 0.000087870 Search for a saddle point. Step number 45 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 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00175 0.00115 0.00205 0.00717 0.00906 Eigenvalues --- 0.00978 0.01668 0.01833 0.01934 0.01961 Eigenvalues --- 0.02147 0.02306 0.02516 0.02749 0.03403 Eigenvalues --- 0.04407 0.04471 0.04616 0.07041 0.07456 Eigenvalues --- 0.08541 0.08614 0.10196 0.10622 0.10744 Eigenvalues --- 0.10834 0.11112 0.11993 0.14692 0.14944 Eigenvalues --- 0.16063 0.17660 0.23796 0.26121 0.26460 Eigenvalues --- 0.26885 0.26955 0.27226 0.27945 0.27969 Eigenvalues --- 0.28125 0.36875 0.37861 0.38937 0.43357 Eigenvalues --- 0.50181 0.54896 0.61326 0.69619 0.75365 Eigenvalues --- 0.76843 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.58817 0.38398 0.34199 0.33840 -0.24721 A28 D11 D12 A27 D13 1 0.20193 -0.13610 -0.13257 0.12521 -0.12103 RFO step: Lambda0=2.907711330D-09 Lambda=-2.11218565D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03705574 RMS(Int)= 0.00050099 Iteration 2 RMS(Cart)= 0.00052604 RMS(Int)= 0.00005631 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75816 0.00008 0.00000 0.00017 0.00017 2.75833 R2 2.06061 0.00000 0.00000 0.00008 0.00008 2.06070 R3 2.54509 -0.00010 0.00000 -0.00018 -0.00020 2.54489 R4 2.81162 0.00004 0.00000 0.00007 0.00007 2.81169 R5 2.53646 0.00005 0.00000 0.00007 0.00007 2.53654 R6 2.78595 -0.00008 0.00000 -0.00015 -0.00012 2.78582 R7 2.05671 -0.00001 0.00000 -0.00006 -0.00006 2.05665 R8 2.54577 -0.00021 0.00000 -0.00058 -0.00056 2.54521 R9 2.65381 -0.00017 0.00000 -0.00122 -0.00122 2.65259 R10 2.65671 -0.00011 0.00000 -0.00063 -0.00063 2.65608 R11 10.14007 -0.00022 0.00000 0.02125 0.02125 10.16133 R12 2.53643 0.00003 0.00000 0.00004 0.00004 2.53647 R13 2.78379 0.00010 0.00000 0.00014 0.00011 2.78391 R14 2.04029 -0.00001 0.00000 -0.00003 -0.00003 2.04026 R15 2.04047 -0.00001 0.00000 0.00001 0.00001 2.04048 R16 2.04028 0.00000 0.00000 0.00002 0.00002 2.04030 R17 2.03981 0.00000 0.00000 -0.00001 -0.00001 2.03980 R18 2.05812 -0.00002 0.00000 -0.00002 -0.00002 2.05810 R19 2.06160 0.00002 0.00000 0.00012 0.00012 2.06172 A1 2.05643 0.00000 0.00000 0.00011 0.00015 2.05658 A2 2.10474 0.00003 0.00000 0.00042 0.00036 2.10510 A3 2.12201 -0.00003 0.00000 -0.00053 -0.00050 2.12151 A4 2.14173 0.00002 0.00000 -0.00009 -0.00009 2.14164 A5 2.03308 0.00000 0.00000 0.00050 0.00050 2.03358 A6 2.10800 -0.00002 0.00000 -0.00037 -0.00037 2.10764 A7 2.04782 -0.00002 0.00000 -0.00010 -0.00010 2.04772 A8 2.10445 0.00005 0.00000 0.00016 0.00015 2.10460 A9 2.13091 -0.00004 0.00000 -0.00006 -0.00006 2.13086 A10 2.42728 0.00003 0.00000 0.00457 0.00457 2.43185 A11 0.48106 -0.00009 0.00000 0.00263 0.00263 0.48368 A12 2.14174 0.00000 0.00000 -0.00017 -0.00014 2.14160 A13 2.03147 0.00004 0.00000 0.00073 0.00066 2.03213 A14 2.10969 -0.00003 0.00000 -0.00057 -0.00053 2.10915 A15 2.15801 0.00001 0.00000 0.00008 0.00008 2.15809 A16 2.15202 -0.00001 0.00000 -0.00006 -0.00006 2.15195 A17 1.97312 -0.00001 0.00000 -0.00001 -0.00001 1.97310 A18 2.15726 0.00001 0.00000 0.00000 0.00000 2.15726 A19 2.15345 0.00000 0.00000 0.00001 0.00001 2.15346 A20 1.97246 -0.00001 0.00000 -0.00001 -0.00001 1.97246 A21 2.12296 0.00001 0.00000 0.00025 0.00027 2.12323 A22 2.03307 -0.00001 0.00000 -0.00021 -0.00022 2.03286 A23 2.12707 -0.00001 0.00000 -0.00005 -0.00006 2.12701 A24 1.53981 -0.00017 0.00000 -0.03116 -0.03097 1.50885 A25 2.12515 -0.00009 0.00000 -0.00030 -0.00019 2.12496 A26 2.11665 0.00006 0.00000 0.00041 0.00039 2.11704 A27 2.18280 0.00026 0.00000 0.03387 0.03380 2.21660 A28 1.00803 0.00002 0.00000 0.00612 0.00625 1.01428 A29 2.04125 0.00003 0.00000 -0.00012 -0.00020 2.04105 D1 -0.10846 0.00007 0.00000 0.00429 0.00431 -0.10415 D2 3.03631 0.00011 0.00000 0.00427 0.00431 3.04062 D3 3.03338 0.00007 0.00000 0.00307 0.00308 3.03646 D4 -0.10503 0.00011 0.00000 0.00305 0.00308 -0.10195 D5 2.28107 0.00009 0.00000 0.01715 0.01732 2.29840 D6 -0.00635 -0.00006 0.00000 -0.00122 -0.00126 -0.00760 D7 -3.13020 -0.00006 0.00000 -0.00069 -0.00074 -3.13094 D8 -0.86026 0.00008 0.00000 0.01589 0.01605 -0.84421 D9 3.13551 -0.00006 0.00000 -0.00248 -0.00253 3.13298 D10 0.01166 -0.00007 0.00000 -0.00196 -0.00201 0.00964 D11 -0.38119 0.00018 0.00000 0.00720 0.00722 -0.37397 D12 2.78603 0.00019 0.00000 0.00781 0.00782 2.79385 D13 2.78949 0.00016 0.00000 0.00556 0.00558 2.79508 D14 -0.32648 0.00017 0.00000 0.00617 0.00619 -0.32029 D15 -0.00472 0.00000 0.00000 -0.00050 -0.00049 -0.00521 D16 -3.14101 -0.00001 0.00000 -0.00036 -0.00035 -3.14137 D17 3.10657 0.00002 0.00000 0.00123 0.00122 3.10779 D18 -0.02972 0.00001 0.00000 0.00137 0.00136 -0.02836 D19 0.23448 -0.00013 0.00000 -0.00474 -0.00475 0.22973 D20 -2.92058 -0.00014 0.00000 -0.00584 -0.00585 -2.92643 D21 -2.87862 -0.00015 0.00000 -0.00635 -0.00635 -2.88498 D22 0.24950 -0.00016 0.00000 -0.00746 -0.00745 0.24205 D23 -0.01724 -0.00001 0.00000 0.00009 0.00009 -0.01715 D24 3.13854 0.00000 0.00000 0.00126 0.00125 3.13980 D25 3.12769 0.00003 0.00000 0.00008 0.00009 3.12778 D26 0.00029 0.00004 0.00000 0.00124 0.00125 0.00154 D27 1.36094 -0.00015 0.00000 -0.02027 -0.02027 1.34066 D28 0.27330 0.00002 0.00000 0.04524 0.04540 0.31870 D29 2.51499 -0.00011 0.00000 0.03521 0.03493 2.54992 D30 -1.98377 -0.00019 0.00000 0.02191 0.02202 -1.96175 D31 -0.00940 0.00000 0.00000 0.00066 0.00065 -0.00875 D32 -3.13962 0.00000 0.00000 0.00019 0.00019 -3.13943 D33 3.10545 0.00000 0.00000 0.00004 0.00004 3.10550 D34 -0.02477 0.00000 0.00000 -0.00042 -0.00042 -0.02519 D35 0.22374 -0.00009 0.00000 -0.00344 -0.00342 0.22033 D36 -1.74774 0.00002 0.00000 0.01263 0.01266 -1.73509 D37 -2.93486 -0.00008 0.00000 -0.00393 -0.00391 -2.93877 D38 -2.89273 -0.00008 0.00000 -0.00285 -0.00283 -2.89557 D39 1.41897 0.00003 0.00000 0.01323 0.01324 1.43221 D40 0.23185 -0.00008 0.00000 -0.00334 -0.00332 0.22852 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.129264 0.001800 NO RMS Displacement 0.037163 0.001200 NO Predicted change in Energy=-1.066432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325313 -0.988035 1.021723 2 6 0 -1.743453 0.986022 0.875372 3 6 0 0.095209 -0.068520 2.131729 4 1 0 1.189192 -1.650908 1.080404 5 1 0 0.741496 -0.164429 3.002123 6 16 0 3.245930 -1.054233 -1.884018 7 8 0 3.905042 -0.812953 -3.099625 8 8 0 2.436169 -2.035615 -1.286769 9 6 0 -1.683336 -0.123600 -0.114035 10 6 0 -2.650972 -0.342294 -1.018175 11 1 0 -3.545110 0.257992 -1.094569 12 1 0 -2.618122 -1.145504 -1.739075 13 6 0 -2.507599 2.075224 0.698093 14 1 0 -3.129768 2.233797 -0.169934 15 1 0 -2.559358 2.886452 1.408281 16 6 0 -0.884664 0.853223 2.066210 17 1 0 -1.075719 1.548366 2.882550 18 6 0 -0.509030 -1.009626 -0.035159 19 1 0 -0.353244 -1.699082 -0.866239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.863234 0.000000 3 C 1.459647 2.463974 0.000000 4 H 1.090473 3.949157 2.192267 0.000000 5 H 2.184838 3.467215 1.088334 2.470436 0.000000 6 S 4.120403 6.055644 5.198548 3.657047 5.562222 7 O 5.461743 7.137396 6.514298 5.054765 6.903618 8 O 3.298830 5.592351 4.586468 2.703046 4.976730 9 C 2.464115 1.487885 2.865259 3.465656 3.948660 10 C 3.665574 2.484660 4.187882 4.567643 5.263390 11 H 4.583825 2.767068 4.875196 5.548696 5.944436 12 H 4.038639 3.484792 4.848214 4.764507 5.893088 13 C 4.184934 1.342277 3.664090 5.262745 4.569597 14 H 4.872148 2.138101 4.582444 5.942028 5.549786 15 H 4.845864 2.135726 4.037568 5.894638 4.769051 16 C 2.438283 1.474194 1.346868 3.397552 2.134466 17 H 3.443675 2.188805 2.132868 4.314268 2.500047 18 C 1.346697 2.517037 2.438481 2.130653 3.391645 19 H 2.128480 3.489366 3.442042 2.484119 4.303235 6 7 8 9 10 6 S 0.000000 7 O 1.403690 0.000000 8 O 1.405536 2.634186 0.000000 9 C 5.319453 6.373298 4.690568 0.000000 10 C 6.002499 6.894583 5.368285 1.342243 0.000000 11 H 6.961565 7.789220 6.408844 2.138519 1.079659 12 H 5.866553 6.671833 5.151964 2.135150 1.079778 13 C 7.040163 7.992884 6.729006 2.484711 2.968253 14 H 7.375551 8.206969 7.103159 2.766336 2.754089 15 H 7.750458 8.706049 7.513011 3.485007 4.039912 16 C 6.025321 7.239011 5.533153 2.519033 3.750004 17 H 6.940486 8.134509 6.523918 3.484852 4.612123 18 C 4.185690 5.377143 3.360563 1.473179 2.449401 19 H 3.795491 4.889401 2.840937 2.194789 2.672735 11 12 13 14 15 11 H 0.000000 12 H 1.801249 0.000000 13 C 2.755431 4.040431 0.000000 14 H 2.220645 3.760806 1.079681 0.000000 15 H 3.760953 5.115268 1.079415 1.800580 0.000000 16 C 4.174062 4.634649 2.449275 3.456417 2.715048 17 H 4.855970 5.567348 2.664529 3.742539 2.482968 18 C 3.456442 2.714785 3.748097 4.172077 4.633226 19 H 3.751038 2.489571 4.618849 4.864305 5.573823 16 17 18 19 16 C 0.000000 17 H 1.089100 0.000000 18 C 2.833206 3.921414 0.000000 19 H 3.923764 5.012116 1.091015 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 -0.465800 -1.124736 -0.847465 2 6 0 -2.728509 0.036546 0.467708 3 6 0 -1.472705 -1.970721 -0.214203 4 1 0 0.428529 -1.607032 -1.243317 5 1 0 -1.321465 -3.047494 -0.260647 6 16 0 3.325495 -0.054370 0.360061 7 8 0 4.363110 0.673874 0.962856 8 8 0 2.692641 -0.173537 -0.889269 9 6 0 -1.857293 0.861712 -0.411999 10 6 0 -2.155945 2.126413 -0.748089 11 1 0 -3.046747 2.638911 -0.417213 12 1 0 -1.531851 2.733102 -1.387117 13 6 0 -3.621434 0.573596 1.313858 14 1 0 -3.774033 1.636536 1.426036 15 1 0 -4.258579 -0.014377 1.956875 16 6 0 -2.541983 -1.424019 0.395563 17 1 0 -3.306483 -2.035283 0.873094 18 6 0 -0.645992 0.206931 -0.935705 19 1 0 0.094661 0.848527 -1.415394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7236690 0.3655526 0.3413011 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 309.1930795747 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.020842 0.000290 -0.003164 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139313725727E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9996 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 0.000081367 0.000038809 -0.000006379 2 6 0.000047056 -0.000058151 0.000014947 3 6 0.000093274 -0.000136019 -0.000033796 4 1 -0.000059613 -0.000076472 0.000029809 5 1 0.000018924 0.000015946 -0.000007986 6 16 0.000075387 0.000290832 0.000316091 7 8 -0.000139214 -0.000269929 -0.000112707 8 8 -0.000052106 0.000043547 -0.000028891 9 6 -0.000015393 0.000045551 0.000197194 10 6 0.000075931 0.000123284 -0.000190069 11 1 -0.000003826 -0.000006884 -0.000010832 12 1 0.000000550 -0.000000447 0.000001004 13 6 -0.000236091 -0.000065152 0.000139142 14 1 -0.000000061 0.000012565 0.000006524 15 1 -0.000008938 -0.000002499 -0.000004203 16 6 -0.000072748 0.000118015 -0.000078366 17 1 0.000089069 0.000096268 -0.000039747 18 6 0.000151834 -0.000195632 -0.000129619 19 1 -0.000045402 0.000026369 -0.000062113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316091 RMS 0.000107676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192256 RMS 0.000075983 Search for a saddle point. Step number 46 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 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00176 0.00122 0.00212 0.00716 0.00904 Eigenvalues --- 0.00978 0.01667 0.01832 0.01933 0.01961 Eigenvalues --- 0.02145 0.02308 0.02513 0.02735 0.03361 Eigenvalues --- 0.04390 0.04455 0.04472 0.07033 0.07387 Eigenvalues --- 0.08541 0.08614 0.10195 0.10622 0.10743 Eigenvalues --- 0.10833 0.11110 0.11903 0.14696 0.14945 Eigenvalues --- 0.16063 0.17657 0.23775 0.26121 0.26459 Eigenvalues --- 0.26885 0.26955 0.27221 0.27944 0.27969 Eigenvalues --- 0.28124 0.36865 0.37863 0.38937 0.43356 Eigenvalues --- 0.50178 0.54892 0.61314 0.69614 0.75365 Eigenvalues --- 0.76842 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.57506 0.38549 0.35096 0.34763 -0.26218 A28 A27 D11 D12 D13 1 0.20643 0.14213 -0.13103 -0.12776 -0.11621 RFO step: Lambda0=2.160150010D-07 Lambda=-1.98767496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03374715 RMS(Int)= 0.00042741 Iteration 2 RMS(Cart)= 0.00044613 RMS(Int)= 0.00004157 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75833 -0.00005 0.00000 -0.00068 -0.00067 2.75766 R2 2.06070 0.00000 0.00000 0.00005 0.00005 2.06074 R3 2.54489 0.00000 0.00000 0.00018 0.00017 2.54506 R4 2.81169 0.00002 0.00000 -0.00006 -0.00007 2.81163 R5 2.53654 0.00008 0.00000 0.00022 0.00022 2.53676 R6 2.78582 -0.00002 0.00000 -0.00002 -0.00001 2.78581 R7 2.05665 0.00000 0.00000 0.00000 0.00000 2.05666 R8 2.54521 0.00015 0.00000 0.00048 0.00050 2.54571 R9 2.65259 0.00018 0.00000 0.00012 0.00012 2.65271 R10 2.65608 -0.00001 0.00000 -0.00010 -0.00010 2.65598 R11 10.16133 -0.00019 0.00000 0.02161 0.02161 10.18293 R12 2.53647 0.00006 0.00000 0.00023 0.00023 2.53670 R13 2.78391 0.00011 0.00000 -0.00010 -0.00012 2.78378 R14 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R15 2.04048 0.00000 0.00000 0.00004 0.00004 2.04052 R16 2.04030 0.00000 0.00000 -0.00001 -0.00001 2.04029 R17 2.03980 0.00000 0.00000 -0.00003 -0.00003 2.03977 R18 2.05810 0.00002 0.00000 0.00014 0.00014 2.05824 R19 2.06172 0.00002 0.00000 0.00024 0.00024 2.06196 A1 2.05658 0.00002 0.00000 0.00053 0.00056 2.05713 A2 2.10510 0.00000 0.00000 0.00009 0.00004 2.10514 A3 2.12151 -0.00002 0.00000 -0.00062 -0.00060 2.12091 A4 2.14164 0.00004 0.00000 0.00003 0.00004 2.14168 A5 2.03358 -0.00002 0.00000 0.00098 0.00096 2.03454 A6 2.10764 -0.00003 0.00000 -0.00098 -0.00097 2.10667 A7 2.04772 -0.00001 0.00000 0.00025 0.00026 2.04798 A8 2.10460 0.00001 0.00000 0.00006 0.00005 2.10465 A9 2.13086 -0.00001 0.00000 -0.00031 -0.00030 2.13056 A10 2.43185 0.00001 0.00000 0.00223 0.00223 2.43408 A11 0.48368 0.00001 0.00000 0.00425 0.00425 0.48794 A12 2.14160 0.00002 0.00000 0.00009 0.00013 2.14173 A13 2.03213 0.00003 0.00000 0.00105 0.00098 2.03311 A14 2.10915 -0.00005 0.00000 -0.00112 -0.00109 2.10807 A15 2.15809 0.00002 0.00000 0.00019 0.00019 2.15828 A16 2.15195 -0.00001 0.00000 -0.00009 -0.00009 2.15186 A17 1.97310 -0.00001 0.00000 -0.00010 -0.00010 1.97301 A18 2.15726 0.00001 0.00000 0.00014 0.00014 2.15740 A19 2.15346 0.00000 0.00000 0.00002 0.00002 2.15348 A20 1.97246 -0.00001 0.00000 -0.00016 -0.00016 1.97229 A21 2.12323 0.00001 0.00000 0.00087 0.00087 2.12409 A22 2.03286 0.00000 0.00000 -0.00018 -0.00018 2.03268 A23 2.12701 -0.00001 0.00000 -0.00067 -0.00067 2.12634 A24 1.50885 -0.00016 0.00000 -0.02685 -0.02671 1.48214 A25 2.12496 0.00000 0.00000 0.00077 0.00084 2.12580 A26 2.11704 -0.00002 0.00000 -0.00091 -0.00091 2.11613 A27 2.21660 0.00019 0.00000 0.02655 0.02649 2.24310 A28 1.01428 0.00001 0.00000 0.00672 0.00677 1.02106 A29 2.04105 0.00002 0.00000 0.00015 0.00008 2.04112 D1 -0.10415 0.00005 0.00000 0.00530 0.00531 -0.09884 D2 3.04062 0.00009 0.00000 0.00483 0.00486 3.04548 D3 3.03646 0.00006 0.00000 0.00448 0.00449 3.04095 D4 -0.10195 0.00009 0.00000 0.00402 0.00404 -0.09790 D5 2.29840 0.00006 0.00000 0.01272 0.01285 2.31125 D6 -0.00760 -0.00005 0.00000 -0.00043 -0.00046 -0.00807 D7 -3.13094 -0.00005 0.00000 -0.00094 -0.00097 -3.13191 D8 -0.84421 0.00006 0.00000 0.01188 0.01200 -0.83221 D9 3.13298 -0.00005 0.00000 -0.00128 -0.00131 3.13166 D10 0.00964 -0.00005 0.00000 -0.00178 -0.00182 0.00782 D11 -0.37397 0.00017 0.00000 0.01643 0.01644 -0.35753 D12 2.79385 0.00017 0.00000 0.01553 0.01553 2.80938 D13 2.79508 0.00017 0.00000 0.01516 0.01518 2.81026 D14 -0.32029 0.00016 0.00000 0.01426 0.01427 -0.30602 D15 -0.00521 0.00000 0.00000 -0.00033 -0.00033 -0.00554 D16 -3.14137 -0.00001 0.00000 -0.00041 -0.00041 3.14141 D17 3.10779 0.00000 0.00000 0.00102 0.00101 3.10881 D18 -0.02836 0.00000 0.00000 0.00094 0.00094 -0.02743 D19 0.22973 -0.00014 0.00000 -0.01144 -0.01145 0.21828 D20 -2.92643 -0.00012 0.00000 -0.00948 -0.00948 -2.93591 D21 -2.88498 -0.00014 0.00000 -0.01270 -0.01270 -2.89768 D22 0.24205 -0.00012 0.00000 -0.01074 -0.01073 0.23131 D23 -0.01715 0.00001 0.00000 0.00230 0.00230 -0.01485 D24 3.13980 -0.00001 0.00000 0.00023 0.00022 3.14002 D25 3.12778 0.00004 0.00000 0.00182 0.00183 3.12961 D26 0.00154 0.00002 0.00000 -0.00026 -0.00025 0.00130 D27 1.34066 -0.00013 0.00000 -0.02677 -0.02677 1.31389 D28 0.31870 -0.00008 0.00000 0.03976 0.03988 0.35858 D29 2.54992 -0.00013 0.00000 0.02994 0.02973 2.57965 D30 -1.96175 -0.00019 0.00000 0.02167 0.02177 -1.93998 D31 -0.00875 0.00000 0.00000 0.00012 0.00011 -0.00863 D32 -3.13943 0.00000 0.00000 -0.00033 -0.00033 -3.13976 D33 3.10550 0.00000 0.00000 0.00109 0.00109 3.10659 D34 -0.02519 0.00000 0.00000 0.00065 0.00065 -0.02454 D35 0.22033 -0.00007 0.00000 -0.00876 -0.00875 0.21158 D36 -1.73509 0.00001 0.00000 0.00716 0.00719 -1.72790 D37 -2.93877 -0.00007 0.00000 -0.00829 -0.00827 -2.94704 D38 -2.89557 -0.00008 0.00000 -0.00966 -0.00966 -2.90523 D39 1.43221 0.00000 0.00000 0.00626 0.00628 1.43849 D40 0.22852 -0.00008 0.00000 -0.00919 -0.00918 0.21934 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.105846 0.001800 NO RMS Displacement 0.033801 0.001200 NO Predicted change in Energy=-9.899747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334044 -0.971676 0.996553 2 6 0 -1.753319 0.986481 0.880208 3 6 0 0.112434 -0.054195 2.109498 4 1 0 1.200680 -1.631811 1.045012 5 1 0 0.771276 -0.145041 2.970980 6 16 0 3.282295 -1.100910 -1.850636 7 8 0 3.961053 -0.844950 -3.052423 8 8 0 2.420132 -2.061533 -1.294526 9 6 0 -1.691153 -0.115698 -0.117306 10 6 0 -2.661134 -0.333285 -1.019375 11 1 0 -3.558817 0.262595 -1.088343 12 1 0 -2.626469 -1.131051 -1.746237 13 6 0 -2.537909 2.064234 0.722441 14 1 0 -3.176364 2.218396 -0.134475 15 1 0 -2.591636 2.869800 1.438875 16 6 0 -0.875040 0.860659 2.057506 17 1 0 -1.059316 1.554182 2.876874 18 6 0 -0.511815 -0.995956 -0.051191 19 1 0 -0.360966 -1.683962 -0.884548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.864437 0.000000 3 C 1.459291 2.464791 0.000000 4 H 1.090497 3.950788 2.192324 0.000000 5 H 2.184687 3.467743 1.088336 2.470673 0.000000 6 S 4.100654 6.096894 5.179410 3.605517 5.519681 7 O 5.437413 7.174523 6.487110 5.002778 6.851711 8 O 3.284599 5.606920 4.576271 2.673044 4.958449 9 C 2.464712 1.487850 2.866246 3.465874 3.949927 10 C 3.666416 2.484819 4.190515 4.567436 5.266859 11 H 4.585257 2.767494 4.878998 5.549125 5.949283 12 H 4.038928 3.484903 4.850557 4.763288 5.896526 13 C 4.188079 1.342395 3.665513 5.267054 4.570287 14 H 4.876346 2.138283 4.584351 5.947587 5.550994 15 H 4.848937 2.135831 4.038746 5.899262 4.769254 16 C 2.438228 1.474189 1.347132 3.397964 2.134530 17 H 3.443402 2.188744 2.132778 4.314378 2.499456 18 C 1.346787 2.517716 2.438273 2.130402 3.391739 19 H 2.128129 3.490598 3.441593 2.482873 4.302946 6 7 8 9 10 6 S 0.000000 7 O 1.403753 0.000000 8 O 1.405482 2.635283 0.000000 9 C 5.358195 6.410472 4.698381 0.000000 10 C 6.050173 6.946111 5.374180 1.342362 0.000000 11 H 7.017196 7.850651 6.418092 2.138735 1.079659 12 H 5.909763 6.721862 5.151507 2.135223 1.079797 13 C 7.107295 8.059123 6.758127 2.484809 2.966008 14 H 7.461720 8.297062 7.140327 2.766611 2.749469 15 H 7.816040 8.769770 7.543696 3.485078 4.038264 16 C 6.033635 7.239356 5.534752 2.519746 3.752709 17 H 6.946111 8.131206 6.525376 3.486091 4.616179 18 C 4.200511 5.388576 3.358221 1.473113 2.448691 19 H 3.814003 4.907491 2.836396 2.194883 2.670821 11 12 13 14 15 11 H 0.000000 12 H 1.801207 0.000000 13 C 2.750835 4.038819 0.000000 14 H 2.209364 3.757519 1.079674 0.000000 15 H 3.757630 5.113997 1.079399 1.800463 0.000000 16 C 4.178122 4.637119 2.448699 3.456056 2.714048 17 H 4.861959 5.571320 2.662325 3.740494 2.479253 18 C 3.455988 2.713521 3.750777 4.175980 4.635733 19 H 3.749249 2.486107 4.622820 4.870058 5.577717 16 17 18 19 16 C 0.000000 17 H 1.089173 0.000000 18 C 2.832940 3.921291 0.000000 19 H 3.923652 5.012142 1.091143 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 -0.443121 -1.075222 -0.855827 2 6 0 -2.748459 0.004068 0.457774 3 6 0 -1.438537 -1.957937 -0.256252 4 1 0 0.464232 -1.528146 -1.256768 5 1 0 -1.263398 -3.029763 -0.326894 6 16 0 3.346929 -0.069790 0.344172 7 8 0 4.378967 0.626511 0.992696 8 8 0 2.691038 -0.093483 -0.898657 9 6 0 -1.877864 0.871706 -0.380656 10 6 0 -2.190667 2.142976 -0.677244 11 1 0 -3.093265 2.631097 -0.341509 12 1 0 -1.566805 2.780327 -1.285966 13 6 0 -3.673429 0.498124 1.295845 14 1 0 -3.854448 1.553908 1.430933 15 1 0 -4.310738 -0.120943 1.908785 16 6 0 -2.526798 -1.449644 0.353740 17 1 0 -3.282941 -2.089558 0.806568 18 6 0 -0.649073 0.254653 -0.909221 19 1 0 0.084159 0.923156 -1.363167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7509271 0.3625309 0.3385351 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 309.0978890116 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.018042 0.000412 -0.002508 Ang= -2.09 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) = -0.139457673407E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9996 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 -0.000027131 -0.000035689 -0.000113589 2 6 0.000120695 -0.000027271 0.000033599 3 6 -0.000100184 0.000164681 0.000001196 4 1 -0.000057289 -0.000062546 0.000033717 5 1 0.000009113 0.000023688 -0.000017201 6 16 0.000168754 0.000331729 0.000179549 7 8 -0.000269269 -0.000339219 0.000038274 8 8 0.000006890 0.000087133 -0.000057506 9 6 -0.000002351 0.000047510 0.000183130 10 6 0.000066868 0.000115628 -0.000164668 11 1 -0.000001232 -0.000007932 -0.000008723 12 1 0.000001429 0.000000785 0.000002471 13 6 -0.000200690 -0.000062161 0.000129894 14 1 -0.000007334 0.000007252 0.000005217 15 1 -0.000002805 0.000001337 -0.000002121 16 6 0.000023343 -0.000155986 -0.000012864 17 1 0.000099369 0.000094810 -0.000069393 18 6 0.000239006 -0.000213728 -0.000081661 19 1 -0.000067182 0.000029977 -0.000079321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339219 RMS 0.000115507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204326 RMS 0.000068784 Search for a saddle point. Step number 47 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 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00174 0.00099 0.00236 0.00714 0.00903 Eigenvalues --- 0.00975 0.01667 0.01831 0.01931 0.01959 Eigenvalues --- 0.02143 0.02300 0.02512 0.02695 0.03223 Eigenvalues --- 0.04160 0.04416 0.04471 0.07025 0.07330 Eigenvalues --- 0.08541 0.08614 0.10193 0.10622 0.10741 Eigenvalues --- 0.10833 0.11111 0.11822 0.14705 0.14947 Eigenvalues --- 0.16062 0.17655 0.23757 0.26122 0.26459 Eigenvalues --- 0.26885 0.26955 0.27216 0.27945 0.27969 Eigenvalues --- 0.28124 0.36855 0.37867 0.38939 0.43360 Eigenvalues --- 0.50175 0.54890 0.61308 0.69611 0.75366 Eigenvalues --- 0.76837 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.54988 0.39158 0.36327 0.36048 -0.28763 A28 A27 D28 D11 D12 1 0.21584 0.16730 0.13649 -0.11834 -0.11560 RFO step: Lambda0=3.675088423D-07 Lambda=-2.21251006D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02903946 RMS(Int)= 0.00044615 Iteration 2 RMS(Cart)= 0.00042196 RMS(Int)= 0.00002777 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75766 0.00005 0.00000 -0.00017 -0.00015 2.75751 R2 2.06074 -0.00001 0.00000 -0.00005 -0.00005 2.06069 R3 2.54506 -0.00010 0.00000 -0.00013 -0.00012 2.54493 R4 2.81163 0.00002 0.00000 0.00007 0.00006 2.81169 R5 2.53676 0.00006 0.00000 0.00031 0.00031 2.53707 R6 2.78581 -0.00008 0.00000 -0.00032 -0.00032 2.78549 R7 2.05666 -0.00001 0.00000 -0.00002 -0.00002 2.05663 R8 2.54571 -0.00016 0.00000 -0.00065 -0.00063 2.54508 R9 2.65271 -0.00006 0.00000 -0.00090 -0.00090 2.65180 R10 2.65598 -0.00009 0.00000 -0.00043 -0.00043 2.65554 R11 10.18293 -0.00016 0.00000 0.01659 0.01659 10.19953 R12 2.53670 0.00005 0.00000 0.00028 0.00028 2.53698 R13 2.78378 0.00008 0.00000 0.00017 0.00016 2.78394 R14 2.04026 0.00000 0.00000 -0.00002 -0.00002 2.04024 R15 2.04052 0.00000 0.00000 0.00001 0.00001 2.04053 R16 2.04029 0.00000 0.00000 0.00002 0.00002 2.04031 R17 2.03977 0.00000 0.00000 -0.00001 -0.00001 2.03976 R18 2.05824 -0.00001 0.00000 0.00011 0.00011 2.05835 R19 2.06196 0.00003 0.00000 0.00023 0.00023 2.06219 A1 2.05713 0.00000 0.00000 -0.00038 -0.00036 2.05677 A2 2.10514 0.00001 0.00000 0.00081 0.00077 2.10591 A3 2.12091 -0.00002 0.00000 -0.00043 -0.00041 2.12050 A4 2.14168 0.00004 0.00000 -0.00014 -0.00010 2.14158 A5 2.03454 0.00000 0.00000 0.00178 0.00171 2.03625 A6 2.10667 -0.00004 0.00000 -0.00158 -0.00154 2.10513 A7 2.04798 -0.00001 0.00000 -0.00010 -0.00009 2.04789 A8 2.10465 0.00003 0.00000 0.00032 0.00030 2.10495 A9 2.13056 -0.00002 0.00000 -0.00023 -0.00021 2.13034 A10 2.43408 -0.00001 0.00000 0.00230 0.00230 2.43639 A11 0.48794 0.00011 0.00000 0.01678 0.01678 0.50472 A12 2.14173 0.00002 0.00000 -0.00031 -0.00027 2.14147 A13 2.03311 0.00002 0.00000 0.00228 0.00218 2.03529 A14 2.10807 -0.00004 0.00000 -0.00193 -0.00189 2.10618 A15 2.15828 0.00002 0.00000 0.00027 0.00027 2.15854 A16 2.15186 -0.00001 0.00000 -0.00006 -0.00006 2.15180 A17 1.97301 -0.00001 0.00000 -0.00020 -0.00020 1.97281 A18 2.15740 0.00001 0.00000 0.00018 0.00018 2.15758 A19 2.15348 0.00000 0.00000 -0.00001 -0.00001 2.15347 A20 1.97229 -0.00001 0.00000 -0.00017 -0.00017 1.97212 A21 2.12409 0.00002 0.00000 0.00111 0.00107 2.12516 A22 2.03268 -0.00001 0.00000 -0.00045 -0.00043 2.03225 A23 2.12634 -0.00001 0.00000 -0.00066 -0.00064 2.12570 A24 1.48214 -0.00008 0.00000 -0.01803 -0.01798 1.46416 A25 2.12580 -0.00005 0.00000 0.00020 0.00019 2.12599 A26 2.11613 0.00002 0.00000 0.00076 0.00081 2.11694 A27 2.24310 0.00013 0.00000 0.01001 0.00997 2.25306 A28 1.02106 0.00001 0.00000 0.01245 0.01244 1.03349 A29 2.04112 0.00002 0.00000 -0.00094 -0.00099 2.04014 D1 -0.09884 0.00005 0.00000 0.00967 0.00968 -0.08916 D2 3.04548 0.00008 0.00000 0.00954 0.00956 3.05504 D3 3.04095 0.00006 0.00000 0.00894 0.00895 3.04990 D4 -0.09790 0.00009 0.00000 0.00881 0.00882 -0.08908 D5 2.31125 0.00003 0.00000 -0.00113 -0.00105 2.31020 D6 -0.00807 -0.00005 0.00000 -0.00007 -0.00008 -0.00815 D7 -3.13191 -0.00004 0.00000 -0.00102 -0.00103 -3.13294 D8 -0.83221 0.00004 0.00000 -0.00189 -0.00181 -0.83402 D9 3.13166 -0.00004 0.00000 -0.00083 -0.00085 3.13081 D10 0.00782 -0.00003 0.00000 -0.00178 -0.00180 0.00602 D11 -0.35753 0.00015 0.00000 0.02948 0.02949 -0.32804 D12 2.80938 0.00014 0.00000 0.02816 0.02816 2.83754 D13 2.81026 0.00013 0.00000 0.02644 0.02646 2.83672 D14 -0.30602 0.00013 0.00000 0.02513 0.02514 -0.28088 D15 -0.00554 0.00000 0.00000 -0.00030 -0.00029 -0.00583 D16 3.14141 -0.00001 0.00000 -0.00051 -0.00051 3.14090 D17 3.10881 0.00001 0.00000 0.00290 0.00290 3.11171 D18 -0.02743 0.00001 0.00000 0.00269 0.00268 -0.02474 D19 0.21828 -0.00009 0.00000 -0.01795 -0.01796 0.20032 D20 -2.93591 -0.00011 0.00000 -0.01816 -0.01816 -2.95408 D21 -2.89768 -0.00011 0.00000 -0.02094 -0.02094 -2.91862 D22 0.23131 -0.00013 0.00000 -0.02115 -0.02115 0.21017 D23 -0.01485 -0.00002 0.00000 0.00085 0.00085 -0.01400 D24 3.14002 0.00000 0.00000 0.00107 0.00106 3.14108 D25 3.12961 0.00002 0.00000 0.00071 0.00072 3.13033 D26 0.00130 0.00004 0.00000 0.00093 0.00093 0.00223 D27 1.31389 -0.00010 0.00000 -0.04405 -0.04405 1.26984 D28 0.35858 -0.00011 0.00000 0.04095 0.04096 0.39954 D29 2.57965 -0.00018 0.00000 0.02935 0.02926 2.60891 D30 -1.93998 -0.00020 0.00000 0.03198 0.03207 -1.90791 D31 -0.00863 0.00000 0.00000 0.00061 0.00061 -0.00802 D32 -3.13976 0.00000 0.00000 -0.00017 -0.00017 -3.13994 D33 3.10659 0.00000 0.00000 0.00204 0.00204 3.10863 D34 -0.02454 0.00000 0.00000 0.00126 0.00126 -0.02328 D35 0.21158 -0.00007 0.00000 -0.01699 -0.01699 0.19459 D36 -1.72790 -0.00001 0.00000 0.00202 0.00205 -1.72585 D37 -2.94704 -0.00007 0.00000 -0.01606 -0.01606 -2.96311 D38 -2.90523 -0.00007 0.00000 -0.01830 -0.01831 -2.92353 D39 1.43849 -0.00002 0.00000 0.00071 0.00073 1.43922 D40 0.21934 -0.00008 0.00000 -0.01738 -0.01738 0.20196 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.089480 0.001800 NO RMS Displacement 0.028971 0.001200 NO Predicted change in Energy=-1.100730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337353 -0.963668 0.982156 2 6 0 -1.760378 0.986238 0.884483 3 6 0 0.128064 -0.039641 2.091958 4 1 0 1.202226 -1.626300 1.027287 5 1 0 0.799627 -0.122139 2.944394 6 16 0 3.317083 -1.143639 -1.824024 7 8 0 3.992325 -0.861765 -3.021428 8 8 0 2.409481 -2.081191 -1.302497 9 6 0 -1.695006 -0.109302 -0.120159 10 6 0 -2.661550 -0.319519 -1.027869 11 1 0 -3.558031 0.278115 -1.097099 12 1 0 -2.624665 -1.112266 -1.760105 13 6 0 -2.567784 2.049937 0.746278 14 1 0 -3.223714 2.196799 -0.098650 15 1 0 -2.624469 2.850363 1.468216 16 6 0 -0.863310 0.870932 2.048400 17 1 0 -1.037206 1.569507 2.865825 18 6 0 -0.517108 -0.991941 -0.058399 19 1 0 -0.374962 -1.684243 -0.889884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865685 0.000000 3 C 1.459209 2.465084 0.000000 4 H 1.090469 3.952565 2.191993 0.000000 5 H 2.184548 3.467760 1.088324 2.469795 0.000000 6 S 4.097050 6.136204 5.169484 3.582675 5.488065 7 O 5.421981 7.194779 6.461819 4.976069 6.806717 8 O 3.280580 5.619585 4.571118 2.663135 4.946272 9 C 2.464857 1.487880 2.867385 3.465814 3.951562 10 C 3.667226 2.484795 4.194473 4.567286 5.272341 11 H 4.586867 2.767610 4.884502 5.549762 5.956766 12 H 4.039261 3.484904 4.854527 4.762235 5.902409 13 C 4.192526 1.342557 3.666714 5.273202 4.570458 14 H 4.882407 2.138542 4.586377 5.955902 5.552015 15 H 4.853399 2.135968 4.039507 5.905804 4.768574 16 C 2.438079 1.474018 1.346798 3.397834 2.134093 17 H 3.443051 2.188354 2.132154 4.313752 2.498358 18 C 1.346721 2.519512 2.438680 2.130079 3.392214 19 H 2.128651 3.492739 3.442258 2.483229 4.303663 6 7 8 9 10 6 S 0.000000 7 O 1.403275 0.000000 8 O 1.405253 2.635738 0.000000 9 C 5.393889 6.428786 4.704581 0.000000 10 C 6.087453 6.967234 5.375338 1.342512 0.000000 11 H 7.058116 7.874658 6.420259 2.139011 1.079648 12 H 5.942175 6.740789 5.146926 2.135328 1.079803 13 C 7.171962 8.106086 6.785047 2.484908 2.961539 14 H 7.544367 8.364727 7.175189 2.766860 2.740682 15 H 7.879907 8.815824 7.572168 3.485176 4.034845 16 C 6.043993 7.230670 5.536669 2.520957 3.756897 17 H 6.950947 8.115848 6.525500 3.488151 4.622528 18 C 4.223916 5.397357 3.361424 1.473196 2.447581 19 H 3.846566 4.928807 2.842700 2.194409 2.666457 11 12 13 14 15 11 H 0.000000 12 H 1.801085 0.000000 13 C 2.741893 4.035432 0.000000 14 H 2.188611 3.750894 1.079684 0.000000 15 H 3.750845 5.111211 1.079393 1.800364 0.000000 16 C 4.184151 4.641137 2.447612 3.455323 2.712276 17 H 4.871039 5.577737 2.658187 3.736633 2.472510 18 C 3.455308 2.711471 3.755768 4.182750 4.640562 19 H 3.745093 2.479033 4.629211 4.878927 5.584225 16 17 18 19 16 C 0.000000 17 H 1.089233 0.000000 18 C 2.833506 3.922066 0.000000 19 H 3.924401 5.013063 1.091263 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 -0.430897 -1.041974 -0.863352 2 6 0 -2.764197 -0.018481 0.448259 3 6 0 -1.413317 -1.948333 -0.277986 4 1 0 0.482353 -1.475746 -1.271932 5 1 0 -1.218378 -3.016046 -0.358217 6 16 0 3.370471 -0.085162 0.328259 7 8 0 4.381118 0.600474 1.019399 8 8 0 2.691032 -0.034817 -0.900791 9 6 0 -1.892210 0.877640 -0.358211 10 6 0 -2.209656 2.155683 -0.619310 11 1 0 -3.116688 2.629535 -0.275223 12 1 0 -1.584901 2.813868 -1.204502 13 6 0 -3.719638 0.445748 1.269285 14 1 0 -3.926258 1.495727 1.412703 15 1 0 -4.358619 -0.194084 1.858699 16 6 0 -2.513601 -1.466302 0.331017 17 1 0 -3.259460 -2.125023 0.773974 18 6 0 -0.655087 0.285553 -0.896046 19 1 0 0.068835 0.971907 -1.338438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7693981 0.3601522 0.3361679 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 308.9887816345 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012383 0.000482 -0.001770 Ang= -1.43 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) = -0.139610799765E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9996 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 0.000046673 -0.000135001 -0.000044850 2 6 0.000042553 -0.000097041 -0.000026000 3 6 0.000169379 -0.000167136 -0.000071929 4 1 -0.000024331 -0.000047991 0.000007027 5 1 0.000020349 0.000002268 0.000000680 6 16 0.000069424 0.000334266 0.000461893 7 8 -0.000118507 -0.000274474 -0.000288204 8 8 -0.000042330 0.000016908 -0.000016373 9 6 -0.000010469 0.000042724 0.000186472 10 6 0.000027545 0.000075991 -0.000182359 11 1 -0.000012023 -0.000006701 -0.000013227 12 1 -0.000000163 -0.000001470 -0.000003119 13 6 -0.000158202 0.000001558 0.000104594 14 1 -0.000003323 0.000018327 0.000002653 15 1 -0.000009263 -0.000001952 -0.000003032 16 6 -0.000155630 0.000133583 -0.000063200 17 1 0.000055548 0.000074576 -0.000019868 18 6 0.000063331 0.000003746 -0.000008942 19 1 0.000039437 0.000027818 -0.000022217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461893 RMS 0.000116941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296582 RMS 0.000077385 Search for a saddle point. Step number 48 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 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00170 0.00084 0.00214 0.00713 0.00900 Eigenvalues --- 0.00973 0.01666 0.01831 0.01920 0.01957 Eigenvalues --- 0.02126 0.02278 0.02505 0.02560 0.03020 Eigenvalues --- 0.03988 0.04414 0.04471 0.07019 0.07300 Eigenvalues --- 0.08541 0.08613 0.10192 0.10622 0.10739 Eigenvalues --- 0.10833 0.11110 0.11777 0.14719 0.14950 Eigenvalues --- 0.16060 0.17653 0.23759 0.26123 0.26460 Eigenvalues --- 0.26885 0.26955 0.27212 0.27946 0.27969 Eigenvalues --- 0.28125 0.36842 0.37872 0.38943 0.43367 Eigenvalues --- 0.50173 0.54887 0.61311 0.69606 0.75367 Eigenvalues --- 0.76833 Eigenvectors required to have negative eigenvalues: R11 A11 D39 D36 A24 1 -0.52523 0.41141 0.36943 0.36850 -0.31178 A28 D28 A27 D11 D12 1 0.23225 0.19836 0.17987 -0.08688 -0.08601 RFO step: Lambda0=1.042565151D-06 Lambda=-2.08272942D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02293748 RMS(Int)= 0.00024523 Iteration 2 RMS(Cart)= 0.00034631 RMS(Int)= 0.00002202 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75751 -0.00008 0.00000 -0.00079 -0.00076 2.75674 R2 2.06069 0.00001 0.00000 -0.00016 -0.00016 2.06053 R3 2.54493 -0.00009 0.00000 0.00005 0.00007 2.54500 R4 2.81169 0.00000 0.00000 -0.00026 -0.00028 2.81140 R5 2.53707 0.00011 0.00000 0.00048 0.00048 2.53755 R6 2.78549 0.00000 0.00000 -0.00016 -0.00017 2.78532 R7 2.05663 0.00001 0.00000 0.00007 0.00007 2.05671 R8 2.54508 0.00024 0.00000 0.00058 0.00059 2.54567 R9 2.65180 0.00030 0.00000 0.00080 0.00080 2.65261 R10 2.65554 0.00001 0.00000 0.00025 0.00025 2.65580 R11 10.19953 -0.00016 0.00000 0.01625 0.01625 10.21578 R12 2.53698 0.00011 0.00000 0.00049 0.00049 2.53747 R13 2.78394 0.00008 0.00000 -0.00033 -0.00034 2.78360 R14 2.04024 0.00001 0.00000 0.00001 0.00001 2.04025 R15 2.04053 0.00000 0.00000 0.00004 0.00004 2.04057 R16 2.04031 0.00000 0.00000 -0.00001 -0.00001 2.04030 R17 2.03976 0.00000 0.00000 -0.00002 -0.00002 2.03973 R18 2.05835 0.00002 0.00000 0.00026 0.00026 2.05861 R19 2.06219 0.00000 0.00000 0.00041 0.00041 2.06260 A1 2.05677 0.00004 0.00000 0.00041 0.00042 2.05719 A2 2.10591 -0.00005 0.00000 -0.00032 -0.00034 2.10557 A3 2.12050 0.00000 0.00000 -0.00009 -0.00007 2.12043 A4 2.14158 0.00008 0.00000 0.00032 0.00037 2.14195 A5 2.03625 -0.00004 0.00000 0.00173 0.00163 2.03788 A6 2.10513 -0.00004 0.00000 -0.00201 -0.00196 2.10317 A7 2.04789 -0.00001 0.00000 0.00025 0.00026 2.04816 A8 2.10495 -0.00001 0.00000 0.00016 0.00014 2.10509 A9 2.13034 0.00001 0.00000 -0.00041 -0.00040 2.12994 A10 2.43639 -0.00002 0.00000 -0.00131 -0.00131 2.43508 A11 0.50472 0.00016 0.00000 0.01136 0.01136 0.51607 A12 2.14147 0.00006 0.00000 0.00039 0.00044 2.14190 A13 2.03529 -0.00001 0.00000 0.00170 0.00160 2.03689 A14 2.10618 -0.00004 0.00000 -0.00202 -0.00197 2.10421 A15 2.15854 0.00002 0.00000 0.00038 0.00038 2.15892 A16 2.15180 -0.00001 0.00000 -0.00014 -0.00014 2.15166 A17 1.97281 -0.00001 0.00000 -0.00024 -0.00024 1.97257 A18 2.15758 0.00002 0.00000 0.00036 0.00036 2.15795 A19 2.15347 0.00000 0.00000 -0.00004 -0.00004 2.15343 A20 1.97212 -0.00002 0.00000 -0.00032 -0.00032 1.97180 A21 2.12516 0.00002 0.00000 0.00157 0.00151 2.12668 A22 2.03225 -0.00001 0.00000 -0.00037 -0.00034 2.03190 A23 2.12570 -0.00001 0.00000 -0.00118 -0.00115 2.12455 A24 1.46416 -0.00013 0.00000 -0.00585 -0.00584 1.45832 A25 2.12599 0.00011 0.00000 0.00197 0.00192 2.12791 A26 2.11694 -0.00014 0.00000 -0.00280 -0.00278 2.11417 A27 2.25306 0.00009 0.00000 -0.00349 -0.00349 2.24957 A28 1.03349 -0.00003 0.00000 0.00611 0.00611 1.03961 A29 2.04014 0.00004 0.00000 0.00087 0.00090 2.04103 D1 -0.08916 0.00003 0.00000 0.00858 0.00858 -0.08058 D2 3.05504 0.00005 0.00000 0.00779 0.00779 3.06284 D3 3.04990 0.00004 0.00000 0.00894 0.00894 3.05884 D4 -0.08908 0.00007 0.00000 0.00815 0.00815 -0.08093 D5 2.31020 0.00002 0.00000 -0.00664 -0.00664 2.30356 D6 -0.00815 -0.00004 0.00000 0.00126 0.00125 -0.00690 D7 -3.13294 -0.00004 0.00000 -0.00175 -0.00176 -3.13470 D8 -0.83402 0.00004 0.00000 -0.00627 -0.00627 -0.84029 D9 3.13081 -0.00003 0.00000 0.00163 0.00163 3.13244 D10 0.00602 -0.00002 0.00000 -0.00138 -0.00138 0.00464 D11 -0.32804 0.00011 0.00000 0.03468 0.03468 -0.29336 D12 2.83754 0.00010 0.00000 0.03155 0.03155 2.86909 D13 2.83672 0.00012 0.00000 0.03231 0.03231 2.86902 D14 -0.28088 0.00011 0.00000 0.02917 0.02917 -0.25171 D15 -0.00583 0.00000 0.00000 -0.00002 -0.00002 -0.00585 D16 3.14090 0.00000 0.00000 -0.00047 -0.00047 3.14043 D17 3.11171 -0.00001 0.00000 0.00250 0.00249 3.11420 D18 -0.02474 -0.00001 0.00000 0.00204 0.00204 -0.02270 D19 0.20032 -0.00008 0.00000 -0.02137 -0.02138 0.17894 D20 -2.95408 -0.00008 0.00000 -0.01945 -0.01945 -2.97353 D21 -2.91862 -0.00008 0.00000 -0.02373 -0.02373 -2.94235 D22 0.21017 -0.00007 0.00000 -0.02180 -0.02181 0.18836 D23 -0.01400 0.00000 0.00000 0.00266 0.00266 -0.01134 D24 3.14108 0.00000 0.00000 0.00063 0.00062 -3.14148 D25 3.13033 0.00002 0.00000 0.00184 0.00184 3.13217 D26 0.00223 0.00002 0.00000 -0.00020 -0.00020 0.00203 D27 1.26984 -0.00008 0.00000 -0.04808 -0.04808 1.22176 D28 0.39954 -0.00022 0.00000 0.02020 0.02020 0.41974 D29 2.60891 -0.00015 0.00000 0.01581 0.01581 2.62472 D30 -1.90791 -0.00017 0.00000 0.02289 0.02288 -1.88503 D31 -0.00802 -0.00001 0.00000 -0.00019 -0.00018 -0.00821 D32 -3.13994 -0.00001 0.00000 -0.00070 -0.00070 -3.14063 D33 3.10863 0.00000 0.00000 0.00312 0.00312 3.11175 D34 -0.02328 0.00000 0.00000 0.00261 0.00260 -0.02068 D35 0.19459 -0.00003 0.00000 -0.02000 -0.02001 0.17458 D36 -1.72585 -0.00003 0.00000 -0.00942 -0.00942 -1.73527 D37 -2.96311 -0.00004 0.00000 -0.01715 -0.01715 -2.98026 D38 -2.92353 -0.00004 0.00000 -0.02310 -0.02311 -2.94664 D39 1.43922 -0.00004 0.00000 -0.01252 -0.01252 1.42670 D40 0.20196 -0.00005 0.00000 -0.02025 -0.02025 0.18171 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.072111 0.001800 NO RMS Displacement 0.022886 0.001200 NO Predicted change in Energy=-1.001612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338188 -0.962359 0.982558 2 6 0 -1.764887 0.985058 0.888275 3 6 0 0.138403 -0.028484 2.085315 4 1 0 1.199526 -1.629336 1.029191 5 1 0 0.818045 -0.102021 2.932199 6 16 0 3.334246 -1.171954 -1.815620 7 8 0 4.000780 -0.876695 -3.015174 8 8 0 2.390978 -2.084786 -1.313529 9 6 0 -1.693481 -0.105181 -0.121489 10 6 0 -2.649649 -0.304970 -1.042827 11 1 0 -3.541920 0.297910 -1.120543 12 1 0 -2.607481 -1.093682 -1.779151 13 6 0 -2.592372 2.035425 0.765222 14 1 0 -3.261874 2.174773 -0.070276 15 1 0 -2.653614 2.831525 1.491539 16 6 0 -0.854082 0.881379 2.042463 17 1 0 -1.019613 1.587300 2.855481 18 6 0 -0.520703 -0.993922 -0.054294 19 1 0 -0.382513 -1.693703 -0.880454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.867795 0.000000 3 C 1.458804 2.466310 0.000000 4 H 1.090383 3.955080 2.191828 0.000000 5 H 2.184386 3.468559 1.088363 2.469749 0.000000 6 S 4.104887 6.161567 5.170903 3.585969 5.478851 7 O 5.422525 7.207354 6.453868 4.976985 6.789784 8 O 3.278079 5.616324 4.566685 2.667457 4.942841 9 C 2.466040 1.487731 2.869088 3.466497 3.953832 10 C 3.668993 2.485182 4.199399 4.567641 5.278913 11 H 4.589832 2.768640 4.891711 5.551301 5.966068 12 H 4.039957 3.485152 4.858870 4.760988 5.908844 13 C 4.197871 1.342812 3.668718 5.280023 4.571149 14 H 4.889837 2.138974 4.589422 5.965246 5.553772 15 H 4.858343 2.136166 4.040740 5.912676 4.767978 16 C 2.438088 1.473928 1.347112 3.398193 2.134178 17 H 3.442706 2.188156 2.131880 4.313544 2.497334 18 C 1.346757 2.520474 2.438118 2.129995 3.392179 19 H 2.127226 3.495014 3.440944 2.480672 4.302455 6 7 8 9 10 6 S 0.000000 7 O 1.403700 0.000000 8 O 1.405387 2.635630 0.000000 9 C 5.411666 6.433759 4.692824 0.000000 10 C 6.095561 6.960260 5.352470 1.342772 0.000000 11 H 7.065784 7.865218 6.396387 2.139467 1.079655 12 H 5.942354 6.726362 5.116999 2.135503 1.079823 13 C 7.216150 8.138887 6.791989 2.485247 2.958001 14 H 7.599711 8.410114 7.186394 2.767791 2.733094 15 H 7.925882 8.851119 7.581980 3.485392 4.032447 16 C 6.053352 7.227738 5.530933 2.522018 3.761714 17 H 6.956203 8.108033 6.518971 3.490120 4.629742 18 C 4.242004 5.405956 3.354630 1.473018 2.446274 19 H 3.867953 4.943459 2.834211 2.195010 2.663615 11 12 13 14 15 11 H 0.000000 12 H 1.800964 0.000000 13 C 2.734357 4.033035 0.000000 14 H 2.168894 3.745835 1.079679 0.000000 15 H 3.745833 5.109481 1.079381 1.800158 0.000000 16 C 4.191601 4.645428 2.446389 3.454561 2.710149 17 H 4.881939 5.584693 2.653972 3.732681 2.465440 18 C 3.454485 2.709192 3.760367 4.189857 4.644669 19 H 3.742462 2.473492 4.636607 4.890012 5.591238 16 17 18 19 16 C 0.000000 17 H 1.089369 0.000000 18 C 2.832717 3.921532 0.000000 19 H 3.923884 5.012793 1.091481 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 -0.429811 -1.034901 -0.867230 2 6 0 -2.773621 -0.024883 0.440694 3 6 0 -1.405079 -1.946356 -0.278831 4 1 0 0.483103 -1.463538 -1.281710 5 1 0 -1.202281 -3.012932 -0.355146 6 16 0 3.386321 -0.095916 0.318324 7 8 0 4.383256 0.590906 1.028796 8 8 0 2.681723 -0.003672 -0.894172 9 6 0 -1.894754 0.879782 -0.348303 10 6 0 -2.201753 2.165410 -0.584838 11 1 0 -3.104876 2.640291 -0.231978 12 1 0 -1.571161 2.829643 -1.156821 13 6 0 -3.751251 0.429359 1.241349 14 1 0 -3.972683 1.476983 1.379769 15 1 0 -4.395540 -0.217168 1.817505 16 6 0 -2.508871 -1.470563 0.329424 17 1 0 -3.248767 -2.134523 0.774887 18 6 0 -0.659873 0.291765 -0.895192 19 1 0 0.061323 0.980340 -1.339120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7795014 0.3590891 0.3347636 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 308.9376008700 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004522 0.000331 -0.000285 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139750907932E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9996 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 -0.000076352 -0.000067410 -0.000005912 2 6 0.000038440 0.000006195 0.000030312 3 6 -0.000046176 0.000166852 -0.000020807 4 1 -0.000028814 -0.000032328 0.000009958 5 1 -0.000007000 0.000004031 -0.000010307 6 16 0.000169950 0.000324165 0.000172548 7 8 -0.000293562 -0.000324231 0.000016678 8 8 0.000019784 0.000054327 -0.000035667 9 6 -0.000035713 -0.000014288 0.000044248 10 6 0.000028809 0.000059347 -0.000081908 11 1 0.000003235 0.000000752 -0.000005879 12 1 0.000004348 0.000001599 0.000002332 13 6 -0.000094751 -0.000032077 0.000069894 14 1 -0.000005700 -0.000001916 0.000000857 15 1 -0.000001455 -0.000000942 -0.000003037 16 6 0.000055313 -0.000153366 0.000037528 17 1 0.000050750 0.000046470 -0.000042995 18 6 0.000308069 -0.000115448 -0.000064964 19 1 -0.000089176 0.000078266 -0.000112879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324231 RMS 0.000103338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238351 RMS 0.000056475 Search for a saddle point. Step number 49 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 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00161 0.00074 0.00210 0.00710 0.00898 Eigenvalues --- 0.00969 0.01666 0.01831 0.01903 0.01953 Eigenvalues --- 0.02098 0.02238 0.02465 0.02520 0.02950 Eigenvalues --- 0.03957 0.04414 0.04471 0.07019 0.07299 Eigenvalues --- 0.08541 0.08613 0.10193 0.10624 0.10739 Eigenvalues --- 0.10833 0.11111 0.11774 0.14735 0.14952 Eigenvalues --- 0.16056 0.17650 0.23768 0.26124 0.26461 Eigenvalues --- 0.26885 0.26955 0.27211 0.27948 0.27969 Eigenvalues --- 0.28125 0.36842 0.37875 0.38946 0.43378 Eigenvalues --- 0.50163 0.54886 0.61313 0.69607 0.75368 Eigenvalues --- 0.76826 Eigenvectors required to have negative eigenvalues: R11 A11 D36 D39 A24 1 -0.49586 0.44465 0.35725 0.35399 -0.32425 D28 A28 A27 D30 D27 1 0.26429 0.25362 0.16860 0.12157 -0.09755 RFO step: Lambda0=2.686403903D-06 Lambda=-1.73585046D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02887813 RMS(Int)= 0.00018136 Iteration 2 RMS(Cart)= 0.00037300 RMS(Int)= 0.00003606 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75674 0.00002 0.00000 -0.00007 -0.00005 2.75669 R2 2.06053 0.00000 0.00000 -0.00032 -0.00032 2.06021 R3 2.54500 -0.00005 0.00000 -0.00010 -0.00011 2.54490 R4 2.81140 0.00004 0.00000 -0.00003 -0.00005 2.81136 R5 2.53755 0.00003 0.00000 0.00033 0.00033 2.53788 R6 2.78532 -0.00001 0.00000 -0.00041 -0.00041 2.78491 R7 2.05671 -0.00001 0.00000 0.00000 0.00000 2.05671 R8 2.54567 -0.00014 0.00000 -0.00058 -0.00056 2.54511 R9 2.65261 -0.00005 0.00000 -0.00003 -0.00003 2.65257 R10 2.65580 -0.00006 0.00000 0.00012 0.00012 2.65592 R11 10.21578 -0.00017 0.00000 0.01676 0.01676 10.23253 R12 2.53747 0.00002 0.00000 0.00032 0.00032 2.53779 R13 2.78360 0.00005 0.00000 0.00022 0.00020 2.78380 R14 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R15 2.04057 0.00000 0.00000 -0.00001 -0.00001 2.04056 R16 2.04030 0.00000 0.00000 0.00003 0.00003 2.04032 R17 2.03973 0.00000 0.00000 -0.00002 -0.00002 2.03972 R18 2.05861 -0.00001 0.00000 0.00013 0.00013 2.05874 R19 2.06260 0.00002 0.00000 0.00039 0.00039 2.06299 A1 2.05719 0.00000 0.00000 -0.00063 -0.00060 2.05659 A2 2.10557 0.00002 0.00000 0.00061 0.00055 2.10612 A3 2.12043 -0.00002 0.00000 0.00002 0.00005 2.12048 A4 2.14195 0.00001 0.00000 0.00006 0.00010 2.14205 A5 2.03788 0.00000 0.00000 0.00154 0.00145 2.03933 A6 2.10317 -0.00001 0.00000 -0.00155 -0.00150 2.10167 A7 2.04816 -0.00001 0.00000 -0.00011 -0.00009 2.04806 A8 2.10509 0.00002 0.00000 0.00030 0.00028 2.10536 A9 2.12994 -0.00001 0.00000 -0.00020 -0.00018 2.12976 A10 2.43508 -0.00002 0.00000 -0.00285 -0.00285 2.43223 A11 0.51607 0.00019 0.00000 0.00077 0.00077 0.51684 A12 2.14190 0.00002 0.00000 -0.00024 -0.00018 2.14172 A13 2.03689 -0.00002 0.00000 0.00221 0.00208 2.03896 A14 2.10421 0.00000 0.00000 -0.00192 -0.00185 2.10235 A15 2.15892 0.00001 0.00000 0.00023 0.00023 2.15915 A16 2.15166 -0.00001 0.00000 -0.00007 -0.00007 2.15159 A17 1.97257 0.00000 0.00000 -0.00015 -0.00015 1.97242 A18 2.15795 0.00000 0.00000 0.00017 0.00017 2.15812 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 1.97180 0.00000 0.00000 -0.00016 -0.00016 1.97164 A21 2.12668 0.00002 0.00000 0.00114 0.00109 2.12776 A22 2.03190 -0.00001 0.00000 -0.00044 -0.00042 2.03148 A23 2.12455 -0.00001 0.00000 -0.00069 -0.00067 2.12388 A24 1.45832 -0.00002 0.00000 0.01979 0.01991 1.47823 A25 2.12791 -0.00002 0.00000 0.00021 0.00022 2.12813 A26 2.11417 0.00005 0.00000 -0.00008 -0.00009 2.11408 A27 2.24957 0.00010 0.00000 -0.02572 -0.02575 2.22383 A28 1.03961 -0.00001 0.00000 -0.00246 -0.00240 1.03720 A29 2.04103 -0.00003 0.00000 -0.00010 -0.00011 2.04093 D1 -0.08058 0.00002 0.00000 0.00844 0.00845 -0.07213 D2 3.06284 0.00006 0.00000 0.00815 0.00816 3.07100 D3 3.05884 0.00003 0.00000 0.00976 0.00976 3.06860 D4 -0.08093 0.00007 0.00000 0.00947 0.00948 -0.07145 D5 2.30356 0.00004 0.00000 -0.01697 -0.01689 2.28666 D6 -0.00690 -0.00005 0.00000 0.00042 0.00040 -0.00650 D7 -3.13470 -0.00003 0.00000 -0.00228 -0.00230 -3.13700 D8 -0.84029 0.00006 0.00000 -0.01560 -0.01553 -0.85582 D9 3.13244 -0.00004 0.00000 0.00179 0.00176 3.13420 D10 0.00464 -0.00002 0.00000 -0.00091 -0.00094 0.00370 D11 -0.29336 0.00007 0.00000 0.03390 0.03391 -0.25945 D12 2.86909 0.00007 0.00000 0.03144 0.03145 2.90054 D13 2.86902 0.00006 0.00000 0.03091 0.03093 2.89995 D14 -0.25171 0.00007 0.00000 0.02846 0.02847 -0.22324 D15 -0.00585 0.00000 0.00000 0.00035 0.00035 -0.00549 D16 3.14043 0.00000 0.00000 -0.00027 -0.00026 3.14017 D17 3.11420 0.00001 0.00000 0.00348 0.00347 3.11768 D18 -0.02270 0.00000 0.00000 0.00286 0.00286 -0.01985 D19 0.17894 -0.00004 0.00000 -0.02034 -0.02034 0.15860 D20 -2.97353 -0.00006 0.00000 -0.02027 -0.02027 -2.99380 D21 -2.94235 -0.00005 0.00000 -0.02327 -0.02327 -2.96562 D22 0.18836 -0.00007 0.00000 -0.02320 -0.02320 0.16516 D23 -0.01134 -0.00002 0.00000 0.00121 0.00121 -0.01013 D24 -3.14148 -0.00001 0.00000 0.00113 0.00113 -3.14035 D25 3.13217 0.00002 0.00000 0.00090 0.00091 3.13308 D26 0.00203 0.00003 0.00000 0.00083 0.00083 0.00286 D27 1.22176 -0.00005 0.00000 -0.04287 -0.04287 1.17889 D28 0.41974 -0.00014 0.00000 -0.00764 -0.00753 0.41221 D29 2.62472 -0.00015 0.00000 -0.00083 -0.00097 2.62375 D30 -1.88503 -0.00024 0.00000 0.00847 0.00850 -1.87653 D31 -0.00821 0.00001 0.00000 0.00052 0.00052 -0.00769 D32 -3.14063 0.00000 0.00000 -0.00007 -0.00007 -3.14070 D33 3.11175 0.00000 0.00000 0.00312 0.00311 3.11486 D34 -0.02068 0.00000 0.00000 0.00253 0.00253 -0.01815 D35 0.17458 -0.00002 0.00000 -0.01950 -0.01949 0.15508 D36 -1.73527 -0.00005 0.00000 -0.02700 -0.02698 -1.76225 D37 -2.98026 -0.00004 0.00000 -0.01691 -0.01690 -2.99716 D38 -2.94664 -0.00002 0.00000 -0.02192 -0.02191 -2.96855 D39 1.42670 -0.00005 0.00000 -0.02941 -0.02941 1.39730 D40 0.18171 -0.00004 0.00000 -0.01933 -0.01932 0.16239 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.078030 0.001800 NO RMS Displacement 0.029035 0.001200 NO Predicted change in Energy=-7.443954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332845 -0.971840 1.010140 2 6 0 -1.763489 0.983362 0.891139 3 6 0 0.135537 -0.023640 2.101019 4 1 0 1.186982 -1.646656 1.070482 5 1 0 0.814020 -0.089428 2.949471 6 16 0 3.323948 -1.173943 -1.845068 7 8 0 3.972852 -0.883375 -3.055364 8 8 0 2.363996 -2.065989 -1.337095 9 6 0 -1.680518 -0.104837 -0.119902 10 6 0 -2.617678 -0.291842 -1.063435 11 1 0 -3.501323 0.320930 -1.160054 12 1 0 -2.567079 -1.078897 -1.800989 13 6 0 -2.604306 2.023648 0.770945 14 1 0 -3.277493 2.155597 -0.062810 15 1 0 -2.674091 2.817986 1.498405 16 6 0 -0.852802 0.889638 2.045997 17 1 0 -1.015005 1.606526 2.850134 18 6 0 -0.518285 -1.005806 -0.032946 19 1 0 -0.380138 -1.715156 -0.851186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869075 0.000000 3 C 1.458778 2.466609 0.000000 4 H 1.090215 3.956569 2.191284 0.000000 5 H 2.184305 3.468596 1.088365 2.468736 0.000000 6 S 4.140019 6.166264 5.201997 3.645616 5.519376 7 O 5.457637 7.208689 6.484784 5.036495 6.831297 8 O 3.291237 5.594613 4.577974 2.712495 4.968286 9 C 2.466235 1.487705 2.870041 3.466522 3.955250 10 C 3.669836 2.485185 4.203082 4.567774 5.284027 11 H 4.591496 2.768804 4.896945 5.552197 5.973171 12 H 4.040231 3.485144 4.862445 4.760323 5.914199 13 C 4.202025 1.342987 3.669771 5.285330 4.571216 14 H 4.895571 2.139243 4.591296 5.972689 5.554678 15 H 4.862392 2.136308 4.041286 5.918111 4.767135 16 C 2.438003 1.473713 1.346817 3.397813 2.133807 17 H 3.442419 2.187743 2.131281 4.312667 2.496289 18 C 1.346701 2.522153 2.438430 2.129831 3.392580 19 H 2.127298 3.497336 3.441317 2.480598 4.302790 6 7 8 9 10 6 S 0.000000 7 O 1.403682 0.000000 8 O 1.405450 2.634282 0.000000 9 C 5.400357 6.417449 4.656797 0.000000 10 C 6.057390 6.910339 5.295239 1.342943 0.000000 11 H 7.020556 7.804220 6.334879 2.139749 1.079654 12 H 5.891958 6.662010 5.050252 2.135612 1.079816 13 C 7.225808 8.145577 6.771483 2.485446 2.954085 14 H 7.605347 8.411791 7.160445 2.768240 2.725172 15 H 7.942971 8.866721 7.568064 3.485542 4.029545 16 C 6.069925 7.242541 5.525289 2.522937 3.765534 17 H 6.971545 8.121159 6.514437 3.491816 4.635556 18 C 4.251448 5.414824 3.336515 1.473122 2.445220 19 H 3.873108 4.949625 2.808818 2.195197 2.660349 11 12 13 14 15 11 H 0.000000 12 H 1.800869 0.000000 13 C 2.726287 4.030138 0.000000 14 H 2.149429 3.740041 1.079693 0.000000 15 H 3.739920 5.107167 1.079371 1.800068 0.000000 16 C 4.197244 4.648998 2.445302 3.453816 2.708409 17 H 4.890413 5.590472 2.650074 3.729017 2.459141 18 C 3.453855 2.707189 3.765011 4.196258 4.649077 19 H 3.739364 2.467724 4.642939 4.898870 5.597515 16 17 18 19 16 C 0.000000 17 H 1.089438 0.000000 18 C 2.833127 3.922137 0.000000 19 H 3.924542 5.013621 1.091686 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 -0.453118 -1.073821 -0.866288 2 6 0 -2.772659 -0.002954 0.439303 3 6 0 -1.433911 -1.957927 -0.246259 4 1 0 0.445994 -1.525614 -1.285869 5 1 0 -1.245342 -3.028565 -0.298358 6 16 0 3.391699 -0.099647 0.320355 7 8 0 4.387220 0.607779 1.012316 8 8 0 2.664282 -0.018411 -0.879459 9 6 0 -1.876206 0.875574 -0.359338 10 6 0 -2.149652 2.169027 -0.595350 11 1 0 -3.035675 2.669632 -0.234778 12 1 0 -1.506112 2.814604 -1.174219 13 6 0 -3.754706 0.478162 1.218870 14 1 0 -3.967694 1.530603 1.331746 15 1 0 -4.411793 -0.149379 1.801512 16 6 0 -2.525148 -1.453624 0.361026 17 1 0 -3.267880 -2.097698 0.830486 18 6 0 -0.660750 0.255887 -0.914985 19 1 0 0.066195 0.923893 -1.380923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7729900 0.3596078 0.3346038 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 308.9305382837 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009024 0.000001 0.002509 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139841559298E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9996 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 0.000031505 -0.000045771 0.000057321 2 6 -0.000049500 -0.000028616 -0.000013468 3 6 0.000172293 -0.000151441 -0.000076198 4 1 -0.000022346 -0.000014928 0.000009673 5 1 0.000006385 -0.000014289 0.000004556 6 16 0.000044131 0.000249957 0.000278217 7 8 -0.000168524 -0.000221160 -0.000127054 8 8 -0.000027050 -0.000023843 -0.000001715 9 6 -0.000042144 -0.000090840 -0.000059836 10 6 0.000003341 0.000024482 -0.000065558 11 1 -0.000001461 0.000003151 -0.000008455 12 1 0.000005680 -0.000000415 -0.000004438 13 6 -0.000066021 -0.000002590 0.000038737 14 1 0.000000506 0.000003321 -0.000001045 15 1 -0.000005517 -0.000005759 -0.000003573 16 6 -0.000064799 0.000115923 0.000037658 17 1 0.000013083 0.000022396 0.000004333 18 6 0.000205471 0.000068702 0.000020926 19 1 -0.000035035 0.000111720 -0.000090079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278217 RMS 0.000085786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208915 RMS 0.000059526 Search for a saddle point. Step number 50 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 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00132 0.00062 0.00176 0.00707 0.00891 Eigenvalues --- 0.00966 0.01666 0.01831 0.01843 0.01951 Eigenvalues --- 0.02045 0.02205 0.02411 0.02523 0.02912 Eigenvalues --- 0.03937 0.04414 0.04471 0.07026 0.07342 Eigenvalues --- 0.08541 0.08613 0.10194 0.10624 0.10740 Eigenvalues --- 0.10834 0.11112 0.11829 0.14751 0.14953 Eigenvalues --- 0.16049 0.17651 0.23780 0.26124 0.26462 Eigenvalues --- 0.26885 0.26955 0.27213 0.27950 0.27969 Eigenvalues --- 0.28125 0.36843 0.37877 0.38949 0.43387 Eigenvalues --- 0.50161 0.54887 0.61330 0.69607 0.75368 Eigenvalues --- 0.76822 Eigenvectors required to have negative eigenvalues: R11 A11 D36 D39 A24 1 -0.50597 0.46911 0.33395 0.32931 -0.29258 D28 A28 D30 D27 A27 1 0.26860 0.26559 0.15828 -0.13815 0.11179 RFO step: Lambda0=9.423825335D-07 Lambda=-9.72965388D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01755002 RMS(Int)= 0.00007187 Iteration 2 RMS(Cart)= 0.00013043 RMS(Int)= 0.00001187 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75669 -0.00010 0.00000 -0.00046 -0.00046 2.75623 R2 2.06021 -0.00001 0.00000 -0.00026 -0.00026 2.05994 R3 2.54490 0.00001 0.00000 -0.00006 -0.00005 2.54484 R4 2.81136 0.00004 0.00000 -0.00009 -0.00010 2.81126 R5 2.53788 0.00004 0.00000 0.00026 0.00026 2.53813 R6 2.78491 0.00010 0.00000 0.00014 0.00014 2.78505 R7 2.05671 0.00001 0.00000 0.00006 0.00006 2.05677 R8 2.54511 0.00019 0.00000 0.00048 0.00049 2.54560 R9 2.65257 0.00018 0.00000 0.00096 0.00096 2.65354 R10 2.65592 0.00003 0.00000 0.00046 0.00046 2.65638 R11 10.23253 -0.00021 0.00000 0.00877 0.00877 10.24131 R12 2.53779 0.00005 0.00000 0.00027 0.00027 2.53806 R13 2.78380 0.00000 0.00000 -0.00045 -0.00045 2.78335 R14 2.04025 0.00000 0.00000 0.00002 0.00002 2.04027 R15 2.04056 0.00000 0.00000 0.00004 0.00004 2.04059 R16 2.04032 0.00000 0.00000 0.00001 0.00001 2.04033 R17 2.03972 -0.00001 0.00000 -0.00004 -0.00004 2.03967 R18 2.05874 0.00002 0.00000 0.00011 0.00011 2.05885 R19 2.06299 -0.00001 0.00000 0.00044 0.00044 2.06342 A1 2.05659 0.00001 0.00000 0.00031 0.00031 2.05690 A2 2.10612 -0.00001 0.00000 -0.00059 -0.00061 2.10551 A3 2.12048 0.00000 0.00000 0.00029 0.00029 2.12077 A4 2.14205 0.00001 0.00000 0.00022 0.00023 2.14228 A5 2.03933 -0.00001 0.00000 0.00084 0.00081 2.04013 A6 2.10167 0.00000 0.00000 -0.00103 -0.00102 2.10065 A7 2.04806 0.00000 0.00000 0.00016 0.00016 2.04823 A8 2.10536 -0.00002 0.00000 -0.00003 -0.00004 2.10532 A9 2.12976 0.00002 0.00000 -0.00012 -0.00012 2.12964 A10 2.43223 -0.00004 0.00000 -0.00336 -0.00336 2.42887 A11 0.51684 0.00011 0.00000 -0.00769 -0.00769 0.50915 A12 2.14172 0.00004 0.00000 0.00053 0.00055 2.14227 A13 2.03896 -0.00004 0.00000 0.00022 0.00018 2.03914 A14 2.10235 0.00000 0.00000 -0.00071 -0.00069 2.10166 A15 2.15915 0.00001 0.00000 0.00018 0.00018 2.15933 A16 2.15159 -0.00001 0.00000 -0.00015 -0.00015 2.15144 A17 1.97242 0.00000 0.00000 -0.00003 -0.00003 1.97239 A18 2.15812 0.00000 0.00000 0.00013 0.00013 2.15825 A19 2.15342 0.00000 0.00000 0.00001 0.00001 2.15343 A20 1.97164 0.00000 0.00000 -0.00014 -0.00014 1.97150 A21 2.12776 -0.00001 0.00000 0.00086 0.00085 2.12861 A22 2.03148 0.00001 0.00000 -0.00024 -0.00023 2.03126 A23 2.12388 0.00000 0.00000 -0.00061 -0.00060 2.12328 A24 1.47823 -0.00007 0.00000 0.00902 0.00904 1.48727 A25 2.12813 0.00010 0.00000 0.00178 0.00178 2.12991 A26 2.11408 -0.00003 0.00000 -0.00178 -0.00176 2.11232 A27 2.22383 0.00011 0.00000 -0.00821 -0.00822 2.21561 A28 1.03720 -0.00005 0.00000 -0.00702 -0.00703 1.03017 A29 2.04093 -0.00007 0.00000 0.00003 0.00001 2.04093 D1 -0.07213 0.00002 0.00000 0.00354 0.00354 -0.06859 D2 3.07100 0.00005 0.00000 0.00302 0.00303 3.07403 D3 3.06860 0.00001 0.00000 0.00494 0.00494 3.07354 D4 -0.07145 0.00005 0.00000 0.00443 0.00443 -0.06701 D5 2.28666 0.00009 0.00000 -0.00232 -0.00229 2.28438 D6 -0.00650 -0.00004 0.00000 0.00046 0.00045 -0.00605 D7 -3.13700 -0.00003 0.00000 -0.00263 -0.00263 -3.13963 D8 -0.85582 0.00008 0.00000 -0.00086 -0.00083 -0.85665 D9 3.13420 -0.00004 0.00000 0.00192 0.00191 3.13611 D10 0.00370 -0.00003 0.00000 -0.00117 -0.00118 0.00253 D11 -0.25945 0.00004 0.00000 0.02013 0.02013 -0.23932 D12 2.90054 0.00005 0.00000 0.01791 0.01791 2.91845 D13 2.89995 0.00004 0.00000 0.01892 0.01892 2.91887 D14 -0.22324 0.00005 0.00000 0.01670 0.01670 -0.20654 D15 -0.00549 0.00000 0.00000 0.00038 0.00038 -0.00512 D16 3.14017 0.00000 0.00000 -0.00006 -0.00006 3.14011 D17 3.11768 0.00000 0.00000 0.00165 0.00164 3.11932 D18 -0.01985 0.00000 0.00000 0.00121 0.00120 -0.01864 D19 0.15860 -0.00004 0.00000 -0.01265 -0.01266 0.14594 D20 -2.99380 -0.00002 0.00000 -0.01111 -0.01112 -3.00492 D21 -2.96562 -0.00004 0.00000 -0.01384 -0.01384 -2.97947 D22 0.16516 -0.00002 0.00000 -0.01230 -0.01231 0.15286 D23 -0.01013 -0.00001 0.00000 0.00210 0.00210 -0.00803 D24 -3.14035 -0.00002 0.00000 0.00049 0.00048 -3.13987 D25 3.13308 0.00003 0.00000 0.00156 0.00157 3.13465 D26 0.00286 0.00001 0.00000 -0.00005 -0.00005 0.00281 D27 1.17889 -0.00001 0.00000 -0.02317 -0.02317 1.15571 D28 0.41221 -0.00014 0.00000 -0.01143 -0.01142 0.40079 D29 2.62375 -0.00003 0.00000 -0.00480 -0.00484 2.61891 D30 -1.87653 -0.00020 0.00000 -0.00576 -0.00572 -1.88226 D31 -0.00769 0.00001 0.00000 -0.00006 -0.00006 -0.00774 D32 -3.14070 0.00000 0.00000 -0.00044 -0.00044 -3.14114 D33 3.11486 0.00000 0.00000 0.00225 0.00225 3.11711 D34 -0.01815 -0.00001 0.00000 0.00187 0.00187 -0.01628 D35 0.15508 0.00000 0.00000 -0.01111 -0.01111 0.14397 D36 -1.76225 -0.00009 0.00000 -0.01941 -0.01940 -1.78165 D37 -2.99716 -0.00001 0.00000 -0.00816 -0.00816 -3.00532 D38 -2.96855 0.00001 0.00000 -0.01329 -0.01329 -2.98185 D39 1.39730 -0.00009 0.00000 -0.02159 -0.02158 1.37572 D40 0.16239 -0.00001 0.00000 -0.01034 -0.01034 0.15205 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.051082 0.001800 NO RMS Displacement 0.017623 0.001200 NO Predicted change in Energy=-4.399539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333557 -0.972737 1.023025 2 6 0 -1.764365 0.981836 0.893870 3 6 0 0.135688 -0.019214 2.108830 4 1 0 1.185537 -1.649565 1.088567 5 1 0 0.813651 -0.080589 2.958068 6 16 0 3.312968 -1.178903 -1.860256 7 8 0 3.963618 -0.903873 -3.073832 8 8 0 2.337763 -2.053782 -1.350807 9 6 0 -1.672679 -0.103164 -0.119777 10 6 0 -2.597879 -0.283554 -1.076509 11 1 0 -3.477882 0.332808 -1.183126 12 1 0 -2.540047 -1.068271 -1.816049 13 6 0 -2.615215 2.014566 0.777672 14 1 0 -3.291343 2.142167 -0.054384 15 1 0 -2.691248 2.806386 1.507217 16 6 0 -0.852464 0.894299 2.048349 17 1 0 -1.014358 1.615320 2.848926 18 6 0 -0.514189 -1.007526 -0.022749 19 1 0 -0.373138 -1.719923 -0.838150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870246 0.000000 3 C 1.458537 2.467474 0.000000 4 H 1.090075 3.957790 2.191156 0.000000 5 H 2.184218 3.469268 1.088396 2.468809 0.000000 6 S 4.151230 6.167116 5.214751 3.666475 5.537971 7 O 5.474151 7.218611 6.503511 5.059580 6.854480 8 O 3.289465 5.575034 4.577957 2.727922 4.978234 9 C 2.467212 1.487653 2.871224 3.467110 3.956700 10 C 3.671013 2.485629 4.205788 4.568127 5.287489 11 H 4.593322 2.769709 4.900895 5.553185 5.978096 12 H 4.040677 3.485439 4.864643 4.759693 5.917347 13 C 4.204691 1.343123 3.670927 5.288500 4.571752 14 H 4.899320 2.139443 4.592995 5.977125 5.555761 15 H 4.864735 2.136420 4.041970 5.921168 4.766960 16 C 2.437982 1.473787 1.347074 3.397923 2.133995 17 H 3.442212 2.187705 2.131208 4.312526 2.495924 18 C 1.346672 2.522041 2.437771 2.129861 3.392291 19 H 2.126424 3.497843 3.440350 2.479245 4.301994 6 7 8 9 10 6 S 0.000000 7 O 1.404191 0.000000 8 O 1.405695 2.633346 0.000000 9 C 5.389171 6.413690 4.626444 0.000000 10 C 6.029430 6.886751 5.250667 1.343083 0.000000 11 H 6.989951 7.776893 6.288533 2.139986 1.079663 12 H 5.854228 6.626214 4.998071 2.135673 1.079835 13 C 7.231892 8.162868 6.753803 2.485673 2.952904 14 H 7.609705 8.427923 7.139575 2.768729 2.722086 15 H 7.954433 8.890403 7.555162 3.485695 4.028906 16 C 6.076692 7.257053 5.515704 2.523580 3.768096 17 H 6.979242 8.136685 6.506672 3.492817 4.639213 18 C 4.248874 5.419466 3.315421 1.472883 2.444650 19 H 3.863260 4.946884 2.779075 2.195171 2.658843 11 12 13 14 15 11 H 0.000000 12 H 1.800874 0.000000 13 C 2.723459 4.029507 0.000000 14 H 2.140709 3.738291 1.079698 0.000000 15 H 3.738358 5.106850 1.079349 1.799971 0.000000 16 C 4.201252 4.651149 2.444771 3.453518 2.707402 17 H 4.896041 5.593869 2.648062 3.727121 2.455765 18 C 3.453468 2.706237 3.766699 4.199304 4.650409 19 H 3.737933 2.465042 4.645879 4.903667 5.600165 16 17 18 19 16 C 0.000000 17 H 1.089497 0.000000 18 C 2.832105 3.921225 0.000000 19 H 3.923747 5.012937 1.091917 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 -0.462218 -1.092673 -0.862294 2 6 0 -2.773725 0.007873 0.435412 3 6 0 -1.448285 -1.963369 -0.232302 4 1 0 0.431383 -1.555071 -1.281733 5 1 0 -1.267686 -3.035864 -0.274045 6 16 0 3.391359 -0.101945 0.321392 7 8 0 4.398071 0.606681 0.996767 8 8 0 2.646756 -0.018043 -0.867938 9 6 0 -1.864418 0.874600 -0.361493 10 6 0 -2.116910 2.173207 -0.593313 11 1 0 -2.994170 2.687331 -0.230318 12 1 0 -1.463217 2.809885 -1.170697 13 6 0 -3.761567 0.500715 1.200430 14 1 0 -3.970765 1.555105 1.301660 15 1 0 -4.427893 -0.118407 1.781543 16 6 0 -2.534829 -1.445046 0.372160 17 1 0 -3.280982 -2.079584 0.849254 18 6 0 -0.658344 0.238461 -0.918354 19 1 0 0.074755 0.895998 -1.390048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7764908 0.3601174 0.3345020 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 308.9895530539 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003394 0.000060 0.001489 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139910144131E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9996 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 -0.000041920 0.000096084 0.000087300 2 6 -0.000038791 0.000058113 0.000057965 3 6 -0.000035954 0.000110025 -0.000006775 4 1 -0.000043083 -0.000031056 0.000023759 5 1 -0.000014401 0.000002646 -0.000007525 6 16 0.000104123 0.000215022 -0.000038018 7 8 -0.000293896 -0.000240176 0.000178014 8 8 0.000026951 0.000002220 -0.000009983 9 6 -0.000068676 -0.000029710 -0.000044698 10 6 0.000027579 0.000035208 0.000011376 11 1 0.000010544 0.000002047 0.000002306 12 1 0.000002885 0.000002520 0.000004470 13 6 -0.000033486 -0.000050201 0.000014637 14 1 0.000002265 -0.000008812 0.000000990 15 1 -0.000000808 -0.000002201 -0.000000306 16 6 0.000060972 -0.000117061 0.000071306 17 1 0.000016822 0.000009636 -0.000015014 18 6 0.000401390 -0.000146175 -0.000211284 19 1 -0.000082517 0.000091871 -0.000118521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401390 RMS 0.000100211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208165 RMS 0.000057599 Search for a saddle point. Step number 51 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 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00110 0.00064 0.00152 0.00702 0.00882 Eigenvalues --- 0.00961 0.01665 0.01751 0.01833 0.01949 Eigenvalues --- 0.02018 0.02186 0.02392 0.02519 0.02889 Eigenvalues --- 0.03910 0.04414 0.04471 0.07030 0.07352 Eigenvalues --- 0.08541 0.08613 0.10195 0.10625 0.10740 Eigenvalues --- 0.10834 0.11113 0.11843 0.14759 0.14953 Eigenvalues --- 0.16044 0.17650 0.23774 0.26125 0.26462 Eigenvalues --- 0.26885 0.26955 0.27212 0.27951 0.27969 Eigenvalues --- 0.28125 0.36845 0.37877 0.38950 0.43389 Eigenvalues --- 0.50155 0.54886 0.61333 0.69605 0.75368 Eigenvalues --- 0.76819 Eigenvectors required to have negative eigenvalues: R11 A11 D36 D39 A28 1 -0.49813 0.47896 0.33697 0.33337 0.27647 D28 A24 D30 D27 D5 1 0.26201 -0.25713 0.18993 -0.11047 -0.10564 RFO step: Lambda0=7.127725156D-07 Lambda=-1.53499130D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02385527 RMS(Int)= 0.00027691 Iteration 2 RMS(Cart)= 0.00032819 RMS(Int)= 0.00002837 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75623 0.00003 0.00000 0.00000 0.00002 2.75626 R2 2.05994 -0.00001 0.00000 -0.00008 -0.00008 2.05987 R3 2.54484 0.00007 0.00000 -0.00005 -0.00004 2.54481 R4 2.81126 0.00006 0.00000 0.00031 0.00029 2.81154 R5 2.53813 -0.00003 0.00000 0.00016 0.00016 2.53829 R6 2.78505 0.00002 0.00000 -0.00017 -0.00018 2.78488 R7 2.05677 -0.00001 0.00000 -0.00003 -0.00003 2.05674 R8 2.54560 -0.00012 0.00000 -0.00090 -0.00089 2.54471 R9 2.65354 -0.00014 0.00000 -0.00048 -0.00048 2.65306 R10 2.65638 -0.00002 0.00000 0.00005 0.00005 2.65642 R11 10.24131 -0.00021 0.00000 -0.04443 -0.04443 10.19688 R12 2.53806 -0.00005 0.00000 0.00013 0.00013 2.53819 R13 2.78335 0.00007 0.00000 0.00014 0.00013 2.78348 R14 2.04027 -0.00001 0.00000 0.00002 0.00002 2.04028 R15 2.04059 0.00000 0.00000 -0.00002 -0.00002 2.04058 R16 2.04033 0.00000 0.00000 0.00007 0.00007 2.04040 R17 2.03967 0.00000 0.00000 -0.00004 -0.00004 2.03964 R18 2.05885 -0.00001 0.00000 0.00003 0.00003 2.05888 R19 2.06342 0.00002 0.00000 0.00014 0.00014 2.06356 A1 2.05690 -0.00003 0.00000 -0.00088 -0.00087 2.05603 A2 2.10551 0.00006 0.00000 0.00091 0.00089 2.10640 A3 2.12077 -0.00003 0.00000 -0.00003 -0.00002 2.12075 A4 2.14228 -0.00004 0.00000 -0.00035 -0.00031 2.14198 A5 2.04013 0.00001 0.00000 0.00153 0.00144 2.04157 A6 2.10065 0.00003 0.00000 -0.00114 -0.00110 2.09955 A7 2.04823 -0.00001 0.00000 -0.00017 -0.00016 2.04806 A8 2.10532 0.00003 0.00000 0.00013 0.00011 2.10543 A9 2.12964 -0.00002 0.00000 0.00004 0.00005 2.12969 A10 2.42887 -0.00001 0.00000 -0.00249 -0.00249 2.42638 A11 0.50915 0.00009 0.00000 0.02720 0.02720 0.53635 A12 2.14227 -0.00004 0.00000 -0.00033 -0.00028 2.14199 A13 2.03914 0.00003 0.00000 0.00156 0.00146 2.04060 A14 2.10166 0.00001 0.00000 -0.00119 -0.00115 2.10052 A15 2.15933 -0.00001 0.00000 0.00004 0.00004 2.15936 A16 2.15144 0.00000 0.00000 0.00004 0.00004 2.15148 A17 1.97239 0.00001 0.00000 -0.00007 -0.00007 1.97232 A18 2.15825 -0.00001 0.00000 -0.00006 -0.00006 2.15819 A19 2.15343 0.00001 0.00000 0.00008 0.00008 2.15351 A20 1.97150 0.00001 0.00000 -0.00002 -0.00002 1.97148 A21 2.12861 -0.00001 0.00000 0.00077 0.00072 2.12933 A22 2.03126 0.00000 0.00000 -0.00043 -0.00041 2.03085 A23 2.12328 0.00000 0.00000 -0.00033 -0.00031 2.12297 A24 1.48727 0.00007 0.00000 0.01096 0.01097 1.49824 A25 2.12991 -0.00012 0.00000 -0.00005 -0.00010 2.12981 A26 2.11232 0.00013 0.00000 0.00281 0.00277 2.11509 A27 2.21561 0.00013 0.00000 -0.02406 -0.02407 2.19154 A28 1.03017 -0.00007 0.00000 0.00826 0.00833 1.03851 A29 2.04093 -0.00002 0.00000 -0.00275 -0.00266 2.03827 D1 -0.06859 0.00003 0.00000 0.00712 0.00711 -0.06148 D2 3.07403 0.00008 0.00000 0.00718 0.00717 3.08121 D3 3.07354 0.00001 0.00000 0.00901 0.00901 3.08256 D4 -0.06701 0.00005 0.00000 0.00907 0.00907 -0.05794 D5 2.28438 0.00012 0.00000 -0.02134 -0.02135 2.26303 D6 -0.00605 -0.00004 0.00000 0.00063 0.00063 -0.00542 D7 -3.13963 0.00000 0.00000 -0.00266 -0.00266 3.14089 D8 -0.85665 0.00010 0.00000 -0.01937 -0.01939 -0.87603 D9 3.13611 -0.00007 0.00000 0.00260 0.00260 3.13871 D10 0.00253 -0.00003 0.00000 -0.00069 -0.00069 0.00183 D11 -0.23932 0.00002 0.00000 0.03341 0.03341 -0.20591 D12 2.91845 0.00004 0.00000 0.03089 0.03089 2.94934 D13 2.91887 0.00000 0.00000 0.03066 0.03066 2.94953 D14 -0.20654 0.00002 0.00000 0.02814 0.02814 -0.17840 D15 -0.00512 0.00000 0.00000 0.00089 0.00089 -0.00422 D16 3.14011 -0.00001 0.00000 0.00021 0.00021 3.14032 D17 3.11932 0.00001 0.00000 0.00376 0.00376 3.12308 D18 -0.01864 0.00001 0.00000 0.00308 0.00307 -0.01557 D19 0.14594 -0.00002 0.00000 -0.02016 -0.02016 0.12578 D20 -3.00492 -0.00002 0.00000 -0.01935 -0.01935 -3.02427 D21 -2.97947 -0.00004 0.00000 -0.02285 -0.02285 -3.00232 D22 0.15286 -0.00003 0.00000 -0.02204 -0.02204 0.13082 D23 -0.00803 -0.00002 0.00000 0.00139 0.00139 -0.00663 D24 -3.13987 -0.00002 0.00000 0.00054 0.00054 -3.13932 D25 3.13465 0.00003 0.00000 0.00146 0.00146 3.13610 D26 0.00281 0.00002 0.00000 0.00061 0.00061 0.00342 D27 1.15571 0.00003 0.00000 -0.04259 -0.04259 1.11312 D28 0.40079 -0.00003 0.00000 -0.01227 -0.01218 0.38861 D29 2.61891 -0.00006 0.00000 -0.01385 -0.01384 2.60507 D30 -1.88226 -0.00020 0.00000 -0.00132 -0.00142 -1.88368 D31 -0.00774 0.00002 0.00000 0.00095 0.00095 -0.00679 D32 -3.14114 0.00001 0.00000 -0.00010 -0.00010 -3.14123 D33 3.11711 -0.00001 0.00000 0.00358 0.00358 3.12069 D34 -0.01628 -0.00001 0.00000 0.00253 0.00253 -0.01375 D35 0.14397 0.00000 0.00000 -0.01942 -0.01941 0.12456 D36 -1.78165 -0.00011 0.00000 -0.01380 -0.01384 -1.79548 D37 -3.00532 -0.00004 0.00000 -0.01623 -0.01624 -3.02156 D38 -2.98185 0.00002 0.00000 -0.02189 -0.02188 -3.00372 D39 1.37572 -0.00009 0.00000 -0.01627 -0.01630 1.35942 D40 0.15205 -0.00002 0.00000 -0.01870 -0.01870 0.13335 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.102255 0.001800 NO RMS Displacement 0.023909 0.001200 NO Predicted change in Energy=-7.440567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328312 -0.984384 1.034185 2 6 0 -1.760811 0.979523 0.893044 3 6 0 0.140974 -0.016684 2.109279 4 1 0 1.173191 -1.669149 1.108026 5 1 0 0.822811 -0.071644 2.955830 6 16 0 3.307411 -1.175417 -1.857931 7 8 0 3.909507 -0.891878 -3.094106 8 8 0 2.339563 -2.043353 -1.323139 9 6 0 -1.665298 -0.103861 -0.122200 10 6 0 -2.577026 -0.270467 -1.094337 11 1 0 -3.447357 0.357179 -1.213818 12 1 0 -2.516575 -1.053645 -1.835283 13 6 0 -2.624080 2.002795 0.784057 14 1 0 -3.308663 2.122719 -0.042254 15 1 0 -2.703152 2.793526 1.514432 16 6 0 -0.842110 0.901165 2.042662 17 1 0 -0.995479 1.632872 2.835201 18 6 0 -0.518105 -1.021205 -0.012570 19 1 0 -0.385138 -1.741815 -0.822191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870764 0.000000 3 C 1.458549 2.467477 0.000000 4 H 1.090035 3.958541 2.190575 0.000000 5 H 2.184111 3.469170 1.088380 2.467624 0.000000 6 S 4.156425 6.156176 5.206510 3.687217 5.528458 7 O 5.465923 7.179973 6.484059 5.074396 6.841214 8 O 3.274680 5.555386 4.552216 2.722318 4.949520 9 C 2.467190 1.487805 2.872232 3.467074 3.958028 10 C 3.671685 2.485632 4.208929 4.568462 5.291717 11 H 4.594451 2.769588 4.904984 5.553956 5.983660 12 H 4.041291 3.485502 4.868000 4.759862 5.922043 13 C 4.207425 1.343205 3.671517 5.292202 4.571756 14 H 4.903101 2.139516 4.594142 5.982343 5.556331 15 H 4.867546 2.136524 4.042298 5.925088 4.766470 16 C 2.437664 1.473694 1.346603 3.397278 2.133587 17 H 3.441818 2.187367 2.130616 4.311567 2.495216 18 C 1.346653 2.523364 2.438379 2.129800 3.392804 19 H 2.128109 3.498597 3.441858 2.481815 4.303726 6 7 8 9 10 6 S 0.000000 7 O 1.403938 0.000000 8 O 1.405719 2.631909 0.000000 9 C 5.374833 6.366447 4.608991 0.000000 10 C 6.002384 6.816183 5.231475 1.343152 0.000000 11 H 6.956337 7.695393 6.266015 2.140075 1.079672 12 H 5.825303 6.550216 4.982358 2.135748 1.079826 13 C 7.229366 8.130624 6.741613 2.485672 2.949288 14 H 7.612281 8.396641 7.134374 2.768520 2.714685 15 H 7.953125 8.862735 7.541629 3.485764 4.026119 16 C 6.061794 7.223521 5.488337 2.524746 3.771394 17 H 6.958940 8.098762 6.475255 3.494441 4.643841 18 C 4.250143 5.395956 3.305850 1.472953 2.443969 19 H 3.876659 4.932339 2.786731 2.193556 2.653922 11 12 13 14 15 11 H 0.000000 12 H 1.800833 0.000000 13 C 2.716126 4.026702 0.000000 14 H 2.123424 3.732512 1.079734 0.000000 15 H 3.732689 5.104520 1.079330 1.799971 0.000000 16 C 4.205698 4.654415 2.443991 3.452963 2.706203 17 H 4.902413 5.598619 2.645067 3.724315 2.451060 18 C 3.453036 2.705036 3.770189 4.203850 4.653851 19 H 3.733139 2.458242 4.649194 4.908149 5.603776 16 17 18 19 16 C 0.000000 17 H 1.089512 0.000000 18 C 2.832748 3.921965 0.000000 19 H 3.924481 5.013736 1.091991 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 -0.466084 -1.110152 -0.863077 2 6 0 -2.766024 0.017572 0.432994 3 6 0 -1.445356 -1.966968 -0.204094 4 1 0 0.419641 -1.583207 -1.287208 5 1 0 -1.264753 -3.040066 -0.224406 6 16 0 3.387985 -0.105133 0.325181 7 8 0 4.363948 0.653682 0.990568 8 8 0 2.635857 -0.060633 -0.861566 9 6 0 -1.851231 0.871499 -0.371696 10 6 0 -2.087236 2.173787 -0.600615 11 1 0 -2.953367 2.700382 -0.228857 12 1 0 -1.429681 2.801485 -1.183403 13 6 0 -3.763468 0.522508 1.177536 14 1 0 -3.977486 1.578016 1.254518 15 1 0 -4.433842 -0.086863 1.764238 16 6 0 -2.525442 -1.435975 0.399892 17 1 0 -3.265965 -2.060344 0.898715 18 6 0 -0.657115 0.220797 -0.937615 19 1 0 0.070989 0.869933 -1.428463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7680455 0.3627137 0.3363462 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 309.1896531919 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007482 0.000471 0.000460 Ang= 0.86 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) = -0.139992388328E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9996 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 0.000056165 0.000015101 -0.000028463 2 6 -0.000087252 -0.000038725 -0.000032736 3 6 0.000262421 -0.000344328 -0.000074980 4 1 0.000009481 -0.000097876 -0.000027627 5 1 0.000013488 -0.000010900 0.000011695 6 16 -0.000066347 0.000135585 0.000210322 7 8 -0.000064105 -0.000105759 -0.000153484 8 8 -0.000017382 -0.000091612 0.000073132 9 6 -0.000082882 0.000071529 0.000107401 10 6 -0.000017168 0.000005734 -0.000049490 11 1 -0.000007241 -0.000005742 -0.000003943 12 1 -0.000007724 0.000003397 0.000006350 13 6 -0.000043878 0.000024138 0.000009197 14 1 0.000002620 0.000012023 -0.000000124 15 1 -0.000010814 -0.000004240 0.000003936 16 6 -0.000276296 0.000252473 -0.000005473 17 1 -0.000010203 0.000018906 0.000035888 18 6 0.000208292 0.000143694 -0.000193718 19 1 0.000138825 0.000016599 0.000112118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344328 RMS 0.000106224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440590 RMS 0.000089825 Search for a saddle point. Step number 52 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 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00104 0.00052 0.00120 0.00700 0.00880 Eigenvalues --- 0.00962 0.01663 0.01719 0.01833 0.01949 Eigenvalues --- 0.02014 0.02183 0.02381 0.02520 0.02887 Eigenvalues --- 0.03892 0.04414 0.04471 0.07032 0.07381 Eigenvalues --- 0.08541 0.08614 0.10197 0.10626 0.10741 Eigenvalues --- 0.10835 0.11114 0.11890 0.14772 0.14952 Eigenvalues --- 0.16033 0.17650 0.23777 0.26124 0.26463 Eigenvalues --- 0.26885 0.26955 0.27213 0.27953 0.27969 Eigenvalues --- 0.28125 0.36847 0.37876 0.38952 0.43394 Eigenvalues --- 0.50155 0.54887 0.61345 0.69605 0.75368 Eigenvalues --- 0.76819 Eigenvectors required to have negative eigenvalues: R11 A11 D36 D39 A28 1 -0.51368 0.48810 0.32383 0.31891 0.27911 D28 A24 D30 D5 D8 1 0.24593 -0.24412 0.19076 -0.12308 -0.12200 RFO step: Lambda0=4.709415257D-08 Lambda=-1.31940418D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01693086 RMS(Int)= 0.00009767 Iteration 2 RMS(Cart)= 0.00013210 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75626 -0.00008 0.00000 -0.00057 -0.00056 2.75570 R2 2.05987 0.00007 0.00000 0.00023 0.00023 2.06010 R3 2.54481 -0.00009 0.00000 0.00001 0.00001 2.54482 R4 2.81154 0.00000 0.00000 -0.00023 -0.00024 2.81131 R5 2.53829 0.00006 0.00000 0.00027 0.00027 2.53856 R6 2.78488 0.00005 0.00000 0.00006 0.00006 2.78494 R7 2.05674 0.00002 0.00000 0.00008 0.00008 2.05682 R8 2.54471 0.00044 0.00000 0.00084 0.00084 2.54555 R9 2.65306 0.00028 0.00000 0.00084 0.00084 2.65389 R10 2.65642 0.00010 0.00000 0.00035 0.00035 2.65677 R11 10.19688 -0.00020 0.00000 -0.02678 -0.02678 10.17010 R12 2.53819 0.00006 0.00000 0.00029 0.00029 2.53848 R13 2.78348 0.00019 0.00000 -0.00038 -0.00039 2.78309 R14 2.04028 0.00000 0.00000 0.00004 0.00004 2.04032 R15 2.04058 -0.00001 0.00000 -0.00005 -0.00005 2.04053 R16 2.04040 0.00000 0.00000 0.00002 0.00002 2.04042 R17 2.03964 0.00000 0.00000 -0.00002 -0.00002 2.03962 R18 2.05888 0.00004 0.00000 0.00016 0.00016 2.05904 R19 2.06356 -0.00008 0.00000 -0.00005 -0.00005 2.06352 A1 2.05603 0.00008 0.00000 0.00115 0.00115 2.05718 A2 2.10640 -0.00004 0.00000 -0.00084 -0.00086 2.10554 A3 2.12075 -0.00005 0.00000 -0.00030 -0.00029 2.12046 A4 2.14198 0.00005 0.00000 0.00039 0.00041 2.14239 A5 2.04157 -0.00007 0.00000 0.00058 0.00054 2.04211 A6 2.09955 0.00002 0.00000 -0.00095 -0.00093 2.09862 A7 2.04806 -0.00002 0.00000 0.00025 0.00025 2.04832 A8 2.10543 0.00001 0.00000 0.00001 0.00000 2.10543 A9 2.12969 0.00000 0.00000 -0.00026 -0.00025 2.12944 A10 2.42638 0.00007 0.00000 -0.00177 -0.00177 2.42461 A11 0.53635 0.00019 0.00000 0.00450 0.00450 0.54085 A12 2.14199 -0.00002 0.00000 0.00047 0.00049 2.14248 A13 2.04060 0.00004 0.00000 0.00022 0.00017 2.04078 A14 2.10052 -0.00002 0.00000 -0.00066 -0.00064 2.09988 A15 2.15936 0.00001 0.00000 0.00012 0.00012 2.15949 A16 2.15148 0.00000 0.00000 -0.00001 -0.00001 2.15148 A17 1.97232 -0.00001 0.00000 -0.00012 -0.00012 1.97220 A18 2.15819 0.00001 0.00000 0.00017 0.00017 2.15836 A19 2.15351 0.00000 0.00000 -0.00001 -0.00001 2.15350 A20 1.97148 -0.00001 0.00000 -0.00016 -0.00016 1.97132 A21 2.12933 -0.00002 0.00000 0.00087 0.00085 2.13018 A22 2.03085 0.00001 0.00000 -0.00015 -0.00014 2.03071 A23 2.12297 0.00001 0.00000 -0.00070 -0.00069 2.12228 A24 1.49824 -0.00008 0.00000 0.00876 0.00879 1.50703 A25 2.12981 0.00007 0.00000 0.00186 0.00186 2.13167 A26 2.11509 -0.00019 0.00000 -0.00397 -0.00395 2.11114 A27 2.19154 0.00019 0.00000 -0.01137 -0.01137 2.18017 A28 1.03851 -0.00015 0.00000 -0.00421 -0.00418 1.03432 A29 2.03827 0.00012 0.00000 0.00211 0.00210 2.04038 D1 -0.06148 0.00004 0.00000 0.00466 0.00467 -0.05681 D2 3.08121 0.00008 0.00000 0.00399 0.00400 3.08520 D3 3.08256 0.00000 0.00000 0.00482 0.00483 3.08738 D4 -0.05794 0.00003 0.00000 0.00415 0.00416 -0.05379 D5 2.26303 0.00018 0.00000 -0.00566 -0.00563 2.25740 D6 -0.00542 -0.00003 0.00000 0.00120 0.00119 -0.00422 D7 3.14089 0.00003 0.00000 -0.00140 -0.00140 3.13949 D8 -0.87603 0.00013 0.00000 -0.00549 -0.00546 -0.88150 D9 3.13871 -0.00008 0.00000 0.00136 0.00136 3.14007 D10 0.00183 -0.00002 0.00000 -0.00123 -0.00124 0.00059 D11 -0.20591 0.00000 0.00000 0.02205 0.02205 -0.18386 D12 2.94934 0.00002 0.00000 0.02002 0.02002 2.96936 D13 2.94953 -0.00001 0.00000 0.02049 0.02049 2.97003 D14 -0.17840 0.00002 0.00000 0.01846 0.01846 -0.15994 D15 -0.00422 -0.00001 0.00000 0.00029 0.00030 -0.00392 D16 3.14032 -0.00001 0.00000 -0.00022 -0.00022 3.14009 D17 3.12308 0.00000 0.00000 0.00192 0.00191 3.12499 D18 -0.01557 -0.00001 0.00000 0.00140 0.00139 -0.01417 D19 0.12578 -0.00002 0.00000 -0.01410 -0.01411 0.11167 D20 -3.02427 0.00000 0.00000 -0.01187 -0.01187 -3.03614 D21 -3.00232 -0.00003 0.00000 -0.01563 -0.01564 -3.01796 D22 0.13082 0.00000 0.00000 -0.01340 -0.01340 0.11741 D23 -0.00663 -0.00001 0.00000 0.00277 0.00276 -0.00387 D24 -3.13932 -0.00003 0.00000 0.00041 0.00041 -3.13891 D25 3.13610 0.00003 0.00000 0.00206 0.00206 3.13817 D26 0.00342 0.00001 0.00000 -0.00030 -0.00030 0.00312 D27 1.11312 0.00011 0.00000 -0.00905 -0.00905 1.10408 D28 0.38861 -0.00015 0.00000 -0.02440 -0.02438 0.36423 D29 2.60507 -0.00004 0.00000 -0.01969 -0.01973 2.58533 D30 -1.88368 -0.00006 0.00000 -0.01443 -0.01440 -1.89807 D31 -0.00679 0.00001 0.00000 0.00023 0.00023 -0.00657 D32 -3.14123 0.00002 0.00000 0.00014 0.00014 -3.14109 D33 3.12069 -0.00002 0.00000 0.00233 0.00233 3.12302 D34 -0.01375 -0.00001 0.00000 0.00225 0.00225 -0.01150 D35 0.12456 0.00002 0.00000 -0.01261 -0.01261 0.11195 D36 -1.79548 -0.00011 0.00000 -0.01740 -0.01739 -1.81288 D37 -3.02156 -0.00004 0.00000 -0.01014 -0.01013 -3.03168 D38 -3.00372 0.00004 0.00000 -0.01459 -0.01460 -3.01832 D39 1.35942 -0.00008 0.00000 -0.01938 -0.01938 1.34004 D40 0.13335 -0.00002 0.00000 -0.01212 -0.01211 0.12124 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.062623 0.001800 NO RMS Displacement 0.016958 0.001200 NO Predicted change in Energy=-6.601015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328333 -0.987981 1.041898 2 6 0 -1.760211 0.978003 0.893573 3 6 0 0.143643 -0.014376 2.111705 4 1 0 1.169504 -1.677062 1.119625 5 1 0 0.826286 -0.065473 2.957901 6 16 0 3.291813 -1.170824 -1.863625 7 8 0 3.876368 -0.903895 -3.112356 8 8 0 2.335949 -2.036921 -1.304370 9 6 0 -1.658481 -0.102104 -0.124371 10 6 0 -2.558974 -0.260469 -1.108498 11 1 0 -3.424287 0.372368 -1.236888 12 1 0 -2.493556 -1.041507 -1.851242 13 6 0 -2.633338 1.993703 0.790651 14 1 0 -3.322595 2.109416 -0.032381 15 1 0 -2.716800 2.781738 1.523433 16 6 0 -0.838070 0.905275 2.040844 17 1 0 -0.988676 1.641513 2.829824 18 6 0 -0.516727 -1.024795 -0.005962 19 1 0 -0.382205 -1.750331 -0.810878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872127 0.000000 3 C 1.458254 2.468466 0.000000 4 H 1.090157 3.960265 2.191149 0.000000 5 H 2.184044 3.469908 1.088421 2.468658 0.000000 6 S 4.154240 6.143496 5.201115 3.695978 5.527001 7 O 5.463831 7.166592 6.481920 5.082772 6.844996 8 O 3.261253 5.540690 4.535026 2.714009 4.932813 9 C 2.468277 1.487680 2.873218 3.467783 3.959269 10 C 3.672876 2.485985 4.211224 4.568677 5.294677 11 H 4.596257 2.770345 4.908440 5.554839 5.987933 12 H 4.041804 3.485718 4.869781 4.758990 5.924682 13 C 4.210114 1.343350 3.672763 5.295691 4.572327 14 H 4.906855 2.139750 4.595912 5.986943 5.557441 15 H 4.869856 2.136644 4.043075 5.928517 4.766316 16 C 2.437788 1.473724 1.347049 3.398155 2.133876 17 H 3.441720 2.187368 2.130683 4.312245 2.494854 18 C 1.346659 2.523216 2.437529 2.129735 3.392413 19 H 2.125751 3.499695 3.439702 2.477904 4.301499 6 7 8 9 10 6 S 0.000000 7 O 1.404380 0.000000 8 O 1.405904 2.631625 0.000000 9 C 5.354678 6.340779 4.592536 0.000000 10 C 5.969143 6.770751 5.210990 1.343307 0.000000 11 H 6.919555 7.644985 6.244161 2.140302 1.079692 12 H 5.786827 6.495020 4.961253 2.135863 1.079801 13 C 7.222660 8.124396 6.732670 2.485964 2.948489 14 H 7.606828 8.389956 7.129459 2.769216 2.712471 15 H 7.949739 8.862522 7.533008 3.485949 4.025790 16 C 6.050703 7.214880 5.470043 2.525083 3.773436 17 H 6.946963 8.090566 6.455662 3.495155 4.646907 18 C 4.239954 5.381783 3.293633 1.472747 2.443472 19 H 3.865554 4.914133 2.777414 2.194727 2.654542 11 12 13 14 15 11 H 0.000000 12 H 1.800759 0.000000 13 C 2.713898 4.026368 0.000000 14 H 2.116250 3.731471 1.079744 0.000000 15 H 3.731618 5.104456 1.079321 1.799878 0.000000 16 C 4.209043 4.656064 2.443490 3.452692 2.705264 17 H 4.907248 5.601396 2.643327 3.722678 2.448098 18 C 3.452703 2.704292 3.771732 4.206766 4.655004 19 H 3.733846 2.458169 4.652987 4.914225 5.607049 16 17 18 19 16 C 0.000000 17 H 1.089596 0.000000 18 C 2.831580 3.920921 0.000000 19 H 3.923312 5.012697 1.091965 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 -0.467864 -1.125899 -0.857241 2 6 0 -2.762465 0.027474 0.428702 3 6 0 -1.448139 -1.970070 -0.184232 4 1 0 0.413389 -1.607296 -1.281613 5 1 0 -1.271569 -3.044056 -0.190324 6 16 0 3.378880 -0.103285 0.332100 7 8 0 4.353706 0.678370 0.973205 8 8 0 2.626033 -0.094604 -0.855212 9 6 0 -1.838586 0.869929 -0.377466 10 6 0 -2.057908 2.175396 -0.605781 11 1 0 -2.916188 2.713445 -0.232161 12 1 0 -1.393359 2.794435 -1.189848 13 6 0 -3.767493 0.542505 1.156199 14 1 0 -3.982023 1.598967 1.217132 15 1 0 -4.444435 -0.058938 1.743523 16 6 0 -2.524679 -1.426887 0.416230 17 1 0 -3.265489 -2.042454 0.925638 18 6 0 -0.652729 0.205193 -0.943904 19 1 0 0.078855 0.842484 -1.444938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7675543 0.3646424 0.3374965 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 309.3467219592 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005823 0.000414 0.000852 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140087232904E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 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 -0.000098552 0.000123723 0.000100028 2 6 -0.000056475 0.000079380 0.000057032 3 6 -0.000021648 0.000103426 -0.000011533 4 1 0.000000315 -0.000020482 0.000001391 5 1 -0.000009072 0.000003125 -0.000006498 6 16 0.000019619 0.000143110 -0.000077793 7 8 -0.000204373 -0.000163584 0.000167078 8 8 0.000050921 -0.000061039 0.000034533 9 6 -0.000078456 -0.000008874 -0.000008440 10 6 0.000012052 0.000021702 0.000053202 11 1 0.000009588 -0.000003512 0.000006612 12 1 0.000003216 0.000002737 0.000005645 13 6 -0.000000443 -0.000042354 -0.000020089 14 1 0.000005984 -0.000007481 0.000001276 15 1 -0.000002576 -0.000002591 0.000004356 16 6 -0.000001540 -0.000138282 0.000096364 17 1 0.000003462 -0.000000890 -0.000000556 18 6 0.000501171 -0.000073756 -0.000316805 19 1 -0.000133191 0.000045643 -0.000085801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501171 RMS 0.000103902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232168 RMS 0.000070134 Search for a saddle point. Step number 53 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 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00111 0.00048 0.00101 0.00698 0.00881 Eigenvalues --- 0.00957 0.01653 0.01678 0.01835 0.01948 Eigenvalues --- 0.02006 0.02175 0.02376 0.02510 0.02881 Eigenvalues --- 0.03857 0.04414 0.04471 0.07037 0.07412 Eigenvalues --- 0.08541 0.08614 0.10198 0.10627 0.10741 Eigenvalues --- 0.10835 0.11116 0.11908 0.14780 0.14951 Eigenvalues --- 0.16024 0.17650 0.23764 0.26124 0.26463 Eigenvalues --- 0.26885 0.26955 0.27213 0.27954 0.27970 Eigenvalues --- 0.28125 0.36848 0.37876 0.38952 0.43394 Eigenvalues --- 0.50154 0.54884 0.61350 0.69599 0.75368 Eigenvalues --- 0.76818 Eigenvectors required to have negative eigenvalues: R11 A11 A28 D36 D39 1 -0.58939 0.49980 0.26927 0.25655 0.24594 A24 D28 D5 D27 D8 1 -0.20029 0.16690 -0.15116 -0.14703 -0.14620 RFO step: Lambda0=2.485401493D-06 Lambda=-2.71143810D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05216982 RMS(Int)= 0.00125101 Iteration 2 RMS(Cart)= 0.00176963 RMS(Int)= 0.00014065 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00014061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75570 0.00004 0.00000 0.00030 0.00032 2.75602 R2 2.06010 0.00001 0.00000 0.00014 0.00014 2.06024 R3 2.54482 0.00006 0.00000 -0.00015 -0.00019 2.54463 R4 2.81131 0.00005 0.00000 0.00010 0.00008 2.81139 R5 2.53856 -0.00004 0.00000 0.00016 0.00016 2.53873 R6 2.78494 0.00000 0.00000 -0.00038 -0.00035 2.78458 R7 2.05682 -0.00001 0.00000 0.00002 0.00002 2.05683 R8 2.54555 -0.00009 0.00000 -0.00091 -0.00086 2.54470 R9 2.65389 -0.00008 0.00000 -0.00031 -0.00031 2.65358 R10 2.65677 0.00002 0.00000 0.00027 0.00027 2.65704 R11 10.17010 -0.00018 0.00000 -0.03724 -0.03724 10.13286 R12 2.53848 -0.00007 0.00000 0.00017 0.00017 2.53865 R13 2.78309 0.00009 0.00000 0.00044 0.00038 2.78347 R14 2.04032 -0.00001 0.00000 -0.00001 -0.00001 2.04032 R15 2.04053 -0.00001 0.00000 -0.00011 -0.00011 2.04042 R16 2.04042 -0.00001 0.00000 0.00005 0.00005 2.04047 R17 2.03962 0.00000 0.00000 0.00000 0.00000 2.03962 R18 2.05904 0.00000 0.00000 0.00005 0.00005 2.05909 R19 2.06352 0.00002 0.00000 0.00016 0.00016 2.06367 A1 2.05718 -0.00003 0.00000 -0.00069 -0.00062 2.05656 A2 2.10554 0.00007 0.00000 0.00089 0.00075 2.10629 A3 2.12046 -0.00004 0.00000 -0.00021 -0.00014 2.12032 A4 2.14239 -0.00004 0.00000 -0.00015 -0.00010 2.14229 A5 2.04211 0.00000 0.00000 0.00100 0.00090 2.04301 A6 2.09862 0.00005 0.00000 -0.00081 -0.00077 2.09785 A7 2.04832 -0.00001 0.00000 -0.00026 -0.00024 2.04808 A8 2.10543 0.00004 0.00000 0.00024 0.00020 2.10563 A9 2.12944 -0.00002 0.00000 0.00002 0.00004 2.12948 A10 2.42461 0.00003 0.00000 -0.00433 -0.00433 2.42028 A11 0.54085 0.00023 0.00000 -0.02753 -0.02753 0.51332 A12 2.14248 -0.00007 0.00000 -0.00058 -0.00047 2.14200 A13 2.04078 0.00007 0.00000 0.00180 0.00158 2.04236 A14 2.09988 0.00000 0.00000 -0.00119 -0.00109 2.09878 A15 2.15949 -0.00001 0.00000 0.00003 0.00003 2.15951 A16 2.15148 0.00000 0.00000 0.00005 0.00005 2.15153 A17 1.97220 0.00001 0.00000 -0.00008 -0.00008 1.97213 A18 2.15836 -0.00001 0.00000 0.00000 0.00000 2.15836 A19 2.15350 0.00000 0.00000 0.00002 0.00001 2.15352 A20 1.97132 0.00001 0.00000 -0.00002 -0.00002 1.97131 A21 2.13018 -0.00002 0.00000 0.00064 0.00062 2.13080 A22 2.03071 0.00001 0.00000 -0.00036 -0.00035 2.03036 A23 2.12228 0.00001 0.00000 -0.00028 -0.00027 2.12201 A24 1.50703 0.00004 0.00000 0.04843 0.04870 1.55573 A25 2.13167 -0.00015 0.00000 -0.00069 -0.00053 2.13114 A26 2.11114 0.00016 0.00000 0.00116 0.00139 2.11252 A27 2.18017 0.00022 0.00000 -0.03319 -0.03339 2.14678 A28 1.03432 -0.00007 0.00000 -0.02699 -0.02703 1.00729 A29 2.04038 -0.00001 0.00000 -0.00047 -0.00085 2.03953 D1 -0.05681 0.00004 0.00000 0.00769 0.00775 -0.04907 D2 3.08520 0.00009 0.00000 0.00760 0.00772 3.09292 D3 3.08738 0.00000 0.00000 0.01049 0.01051 3.09789 D4 -0.05379 0.00006 0.00000 0.01040 0.01048 -0.04331 D5 2.25740 0.00019 0.00000 -0.00611 -0.00564 2.25176 D6 -0.00422 -0.00004 0.00000 -0.00093 -0.00102 -0.00525 D7 3.13949 0.00004 0.00000 -0.00170 -0.00178 3.13771 D8 -0.88150 0.00016 0.00000 -0.00320 -0.00278 -0.88428 D9 3.14007 -0.00008 0.00000 0.00197 0.00184 -3.14128 D10 0.00059 0.00001 0.00000 0.00120 0.00108 0.00168 D11 -0.18386 -0.00002 0.00000 0.03447 0.03452 -0.14934 D12 2.96936 0.00002 0.00000 0.03223 0.03224 3.00160 D13 2.97003 -0.00003 0.00000 0.03109 0.03117 3.00120 D14 -0.15994 0.00000 0.00000 0.02884 0.02889 -0.13105 D15 -0.00392 -0.00001 0.00000 0.00085 0.00087 -0.00306 D16 3.14009 -0.00001 0.00000 -0.00018 -0.00016 3.13994 D17 3.12499 0.00001 0.00000 0.00435 0.00433 3.12932 D18 -0.01417 0.00000 0.00000 0.00332 0.00331 -0.01087 D19 0.11167 0.00001 0.00000 -0.02117 -0.02120 0.09047 D20 -3.03614 0.00000 0.00000 -0.02096 -0.02097 -3.05712 D21 -3.01796 -0.00001 0.00000 -0.02447 -0.02447 -3.04242 D22 0.11741 -0.00002 0.00000 -0.02426 -0.02424 0.09318 D23 -0.00387 -0.00004 0.00000 0.00138 0.00137 -0.00250 D24 -3.13891 -0.00003 0.00000 0.00115 0.00112 -3.13779 D25 3.13817 0.00002 0.00000 0.00129 0.00134 3.13951 D26 0.00312 0.00002 0.00000 0.00107 0.00110 0.00422 D27 1.10408 0.00015 0.00000 0.02197 0.02197 1.12605 D28 0.36423 0.00002 0.00000 -0.08787 -0.08778 0.27644 D29 2.58533 -0.00004 0.00000 -0.06360 -0.06424 2.52110 D30 -1.89807 -0.00019 0.00000 -0.06495 -0.06440 -1.96247 D31 -0.00657 0.00002 0.00000 0.00085 0.00083 -0.00573 D32 -3.14109 0.00002 0.00000 0.00082 0.00080 -3.14029 D33 3.12302 -0.00002 0.00000 0.00319 0.00320 3.12622 D34 -0.01150 -0.00002 0.00000 0.00316 0.00317 -0.00833 D35 0.11195 0.00001 0.00000 -0.01887 -0.01885 0.09310 D36 -1.81288 -0.00010 0.00000 -0.06161 -0.06140 -1.87427 D37 -3.03168 -0.00007 0.00000 -0.01813 -0.01812 -3.04980 D38 -3.01832 0.00005 0.00000 -0.02106 -0.02107 -3.03939 D39 1.34004 -0.00007 0.00000 -0.06380 -0.06362 1.27642 D40 0.12124 -0.00004 0.00000 -0.02032 -0.02034 0.10090 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.162997 0.001800 NO RMS Displacement 0.053508 0.001200 NO Predicted change in Energy=-1.289368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327351 -0.994934 1.086147 2 6 0 -1.755643 0.974301 0.897599 3 6 0 0.131510 -0.012224 2.145829 4 1 0 1.161684 -1.689827 1.184210 5 1 0 0.803479 -0.058254 3.000825 6 16 0 3.215476 -1.140087 -1.930815 7 8 0 3.790114 -0.951517 -3.198117 8 8 0 2.308286 -2.010907 -1.301817 9 6 0 -1.627658 -0.098929 -0.124712 10 6 0 -2.495554 -0.242034 -1.140091 11 1 0 -3.350406 0.399494 -1.293050 12 1 0 -2.411796 -1.018161 -1.886050 13 6 0 -2.643700 1.976756 0.791492 14 1 0 -3.327611 2.085353 -0.036987 15 1 0 -2.746412 2.759630 1.527353 16 6 0 -0.846649 0.908846 2.055511 17 1 0 -1.004377 1.652219 2.836405 18 6 0 -0.496769 -1.031230 0.021846 19 1 0 -0.353349 -1.762216 -0.776690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872682 0.000000 3 C 1.458423 2.468331 0.000000 4 H 1.090232 3.961127 2.190964 0.000000 5 H 2.184046 3.469702 1.088430 2.467880 0.000000 6 S 4.179043 6.097753 5.234687 3.771426 5.595459 7 O 5.508860 7.158149 6.544113 5.163190 6.938645 8 O 3.264763 5.501311 4.540853 2.756468 4.958833 9 C 2.468008 1.487724 2.873595 3.467660 3.959932 10 C 3.673116 2.485783 4.213258 4.568793 5.297601 11 H 4.596836 2.769949 4.911124 5.555271 5.991799 12 H 4.041958 3.485562 4.871997 4.758928 5.927981 13 C 4.212471 1.343436 3.673154 5.298963 4.572249 14 H 4.910025 2.139853 4.596742 5.991418 5.557811 15 H 4.872313 2.136729 4.043281 5.932001 4.765849 16 C 2.437687 1.473538 1.346596 3.397892 2.133500 17 H 3.441558 2.186993 2.130142 4.311710 2.494212 18 C 1.346561 2.524651 2.438116 2.129626 3.392881 19 H 2.126555 3.501171 3.440738 2.479052 4.302483 6 7 8 9 10 6 S 0.000000 7 O 1.404216 0.000000 8 O 1.406045 2.629463 0.000000 9 C 5.272757 6.286890 4.531323 0.000000 10 C 5.835033 6.651951 5.121713 1.343397 0.000000 11 H 6.774058 7.512758 6.150683 2.140397 1.079688 12 H 5.628771 6.339531 4.858606 2.135924 1.079742 13 C 7.173257 8.117003 6.693696 2.486009 2.945503 14 H 7.536713 8.359267 7.081136 2.769228 2.706638 15 H 7.919017 8.878562 7.504145 3.486014 4.023453 16 C 6.048948 7.249905 5.454376 2.525660 3.775617 17 H 6.952015 8.135235 6.443377 3.496171 4.650196 18 C 4.195891 5.362079 3.252720 1.472948 2.442963 19 H 3.802047 4.867117 2.724318 2.194416 2.651802 11 12 13 14 15 11 H 0.000000 12 H 1.800662 0.000000 13 C 2.707859 4.023995 0.000000 14 H 2.102459 3.726869 1.079771 0.000000 15 H 3.726892 5.102450 1.079321 1.799890 0.000000 16 C 4.212018 4.658212 2.442861 3.452230 2.704340 17 H 4.911778 5.604760 2.640904 3.720404 2.444312 18 C 3.452415 2.703251 3.774871 4.210727 4.658118 19 H 3.731215 2.453874 4.656695 4.919063 5.610923 16 17 18 19 16 C 0.000000 17 H 1.089622 0.000000 18 C 2.832331 3.921773 0.000000 19 H 3.924191 5.013647 1.092048 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 -0.503105 -1.204472 -0.827997 2 6 0 -2.750205 0.079463 0.418742 3 6 0 -1.510027 -1.985820 -0.119053 4 1 0 0.354309 -1.735279 -1.242354 5 1 0 -1.372056 -3.064894 -0.083811 6 16 0 3.344963 -0.087915 0.359470 7 8 0 4.363568 0.714272 0.898692 8 8 0 2.600848 -0.192466 -0.828942 9 6 0 -1.785656 0.860540 -0.401555 10 6 0 -1.939095 2.171667 -0.650792 11 1 0 -2.768188 2.758512 -0.284809 12 1 0 -1.245386 2.746725 -1.245703 13 6 0 -3.750528 0.653902 1.107358 14 1 0 -3.932155 1.718166 1.123450 15 1 0 -4.456821 0.097394 1.704335 16 6 0 -2.563143 -1.381477 0.463216 17 1 0 -3.322416 -1.949843 0.999632 18 6 0 -0.633383 0.129628 -0.956182 19 1 0 0.118833 0.720833 -1.482696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7617289 0.3693254 0.3399195 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 309.6605936053 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.022863 0.000764 0.006051 Ang= 2.71 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) = -0.140248016584E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9996 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 0.000169011 0.000151408 0.000108013 2 6 -0.000140191 -0.000006637 -0.000002743 3 6 0.000290949 -0.000412465 -0.000087235 4 1 -0.000053948 0.000008916 0.000029540 5 1 0.000019470 -0.000013689 0.000011053 6 16 -0.000115005 0.000032562 0.000203753 7 8 0.000020243 -0.000013900 -0.000180226 8 8 -0.000036002 -0.000140184 0.000055945 9 6 -0.000054887 -0.000041325 -0.000076581 10 6 -0.000001966 -0.000016250 0.000030951 11 1 -0.000003869 -0.000000384 -0.000002022 12 1 0.000000581 -0.000001818 -0.000007531 13 6 0.000003728 0.000000122 -0.000028291 14 1 0.000010632 0.000008746 -0.000002212 15 1 -0.000007173 -0.000006013 0.000004676 16 6 -0.000226156 0.000273408 0.000039013 17 1 -0.000034520 -0.000012383 0.000062515 18 6 0.000123000 0.000158645 -0.000155123 19 1 0.000036104 0.000031241 -0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412465 RMS 0.000108829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416634 RMS 0.000083203 Search for a saddle point. Step number 54 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 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00119 0.00048 0.00095 0.00698 0.00882 Eigenvalues --- 0.00947 0.01592 0.01671 0.01835 0.01948 Eigenvalues --- 0.02000 0.02172 0.02362 0.02513 0.02879 Eigenvalues --- 0.03817 0.04414 0.04471 0.07036 0.07474 Eigenvalues --- 0.08541 0.08614 0.10200 0.10628 0.10743 Eigenvalues --- 0.10836 0.11117 0.11956 0.14792 0.14947 Eigenvalues --- 0.16007 0.17648 0.23713 0.26123 0.26463 Eigenvalues --- 0.26885 0.26955 0.27214 0.27957 0.27970 Eigenvalues --- 0.28125 0.36849 0.37873 0.38952 0.43392 Eigenvalues --- 0.50154 0.54882 0.61366 0.69593 0.75367 Eigenvalues --- 0.76818 Eigenvectors required to have negative eigenvalues: R11 A11 D36 D39 A28 1 -0.53597 0.49936 0.31194 0.30674 0.28081 A24 D28 D30 D5 D8 1 -0.21489 0.21461 0.17142 -0.15501 -0.15056 RFO step: Lambda0=4.419269945D-06 Lambda=-8.98800071D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02446591 RMS(Int)= 0.00012314 Iteration 2 RMS(Cart)= 0.00017915 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75602 -0.00016 0.00000 -0.00070 -0.00069 2.75533 R2 2.06024 -0.00004 0.00000 0.00022 0.00022 2.06046 R3 2.54463 0.00011 0.00000 0.00022 0.00022 2.54486 R4 2.81139 0.00005 0.00000 0.00003 0.00002 2.81142 R5 2.53873 0.00000 0.00000 0.00009 0.00009 2.53881 R6 2.78458 0.00012 0.00000 0.00029 0.00029 2.78487 R7 2.05683 0.00002 0.00000 0.00009 0.00009 2.05692 R8 2.54470 0.00042 0.00000 0.00076 0.00076 2.54546 R9 2.65358 0.00031 0.00000 0.00073 0.00073 2.65431 R10 2.65704 0.00014 0.00000 0.00029 0.00029 2.65733 R11 10.13286 -0.00015 0.00000 -0.05457 -0.05457 10.07829 R12 2.53865 -0.00001 0.00000 0.00009 0.00009 2.53875 R13 2.78347 0.00005 0.00000 -0.00055 -0.00055 2.78292 R14 2.04032 0.00000 0.00000 0.00005 0.00005 2.04037 R15 2.04042 0.00001 0.00000 0.00002 0.00002 2.04044 R16 2.04047 0.00000 0.00000 0.00003 0.00003 2.04050 R17 2.03962 0.00000 0.00000 0.00000 0.00000 2.03962 R18 2.05909 0.00004 0.00000 0.00009 0.00009 2.05918 R19 2.06367 -0.00001 0.00000 -0.00013 -0.00013 2.06355 A1 2.05656 -0.00002 0.00000 0.00039 0.00040 2.05696 A2 2.10629 0.00002 0.00000 -0.00038 -0.00039 2.10590 A3 2.12032 0.00001 0.00000 -0.00001 0.00000 2.12031 A4 2.14229 -0.00001 0.00000 0.00003 0.00004 2.14232 A5 2.04301 -0.00003 0.00000 0.00054 0.00052 2.04353 A6 2.09785 0.00004 0.00000 -0.00056 -0.00056 2.09729 A7 2.04808 -0.00001 0.00000 0.00019 0.00019 2.04827 A8 2.10563 0.00000 0.00000 -0.00015 -0.00015 2.10548 A9 2.12948 0.00002 0.00000 -0.00004 -0.00004 2.12944 A10 2.42028 -0.00007 0.00000 -0.00030 -0.00030 2.41998 A11 0.51332 0.00006 0.00000 0.03008 0.03008 0.54340 A12 2.14200 -0.00001 0.00000 0.00041 0.00042 2.14242 A13 2.04236 0.00004 0.00000 -0.00031 -0.00033 2.04203 A14 2.09878 -0.00002 0.00000 -0.00009 -0.00008 2.09870 A15 2.15951 0.00000 0.00000 0.00004 0.00004 2.15955 A16 2.15153 0.00000 0.00000 0.00008 0.00008 2.15161 A17 1.97213 0.00000 0.00000 -0.00012 -0.00012 1.97200 A18 2.15836 0.00000 0.00000 0.00005 0.00005 2.15842 A19 2.15352 0.00000 0.00000 0.00003 0.00003 2.15355 A20 1.97131 0.00000 0.00000 -0.00008 -0.00008 1.97122 A21 2.13080 -0.00005 0.00000 0.00028 0.00027 2.13107 A22 2.03036 0.00004 0.00000 0.00005 0.00006 2.03041 A23 2.12201 0.00001 0.00000 -0.00032 -0.00032 2.12170 A24 1.55573 -0.00005 0.00000 -0.01653 -0.01653 1.53920 A25 2.13114 0.00002 0.00000 0.00138 0.00136 2.13250 A26 2.11252 -0.00003 0.00000 -0.00090 -0.00086 2.11167 A27 2.14678 0.00020 0.00000 0.00363 0.00360 2.15038 A28 1.00729 -0.00013 0.00000 0.01540 0.01539 1.02268 A29 2.03953 0.00001 0.00000 -0.00048 -0.00050 2.03902 D1 -0.04907 0.00004 0.00000 0.00257 0.00258 -0.04649 D2 3.09292 0.00008 0.00000 0.00290 0.00291 3.09584 D3 3.09789 -0.00002 0.00000 0.00159 0.00159 3.09948 D4 -0.04331 0.00002 0.00000 0.00192 0.00193 -0.04138 D5 2.25176 0.00022 0.00000 -0.00397 -0.00393 2.24783 D6 -0.00525 -0.00001 0.00000 0.00390 0.00390 -0.00135 D7 3.13771 0.00004 0.00000 0.00306 0.00305 3.14076 D8 -0.88428 0.00015 0.00000 -0.00499 -0.00495 -0.88923 D9 -3.14128 -0.00008 0.00000 0.00288 0.00287 -3.13841 D10 0.00168 -0.00003 0.00000 0.00204 0.00203 0.00371 D11 -0.14934 -0.00003 0.00000 0.01431 0.01431 -0.13503 D12 3.00160 0.00001 0.00000 0.01267 0.01267 3.01427 D13 3.00120 -0.00004 0.00000 0.01441 0.01442 3.01561 D14 -0.13105 0.00000 0.00000 0.01278 0.01278 -0.11827 D15 -0.00306 -0.00001 0.00000 0.00063 0.00063 -0.00243 D16 3.13994 -0.00001 0.00000 0.00033 0.00033 3.14027 D17 3.12932 -0.00001 0.00000 0.00053 0.00053 3.12985 D18 -0.01087 -0.00001 0.00000 0.00023 0.00022 -0.01064 D19 0.09047 0.00000 0.00000 -0.00773 -0.00774 0.08273 D20 -3.05712 0.00003 0.00000 -0.00530 -0.00530 -3.06242 D21 -3.04242 0.00000 0.00000 -0.00763 -0.00764 -3.05006 D22 0.09318 0.00003 0.00000 -0.00520 -0.00520 0.08798 D23 -0.00250 -0.00001 0.00000 0.00026 0.00026 -0.00224 D24 -3.13779 -0.00004 0.00000 -0.00230 -0.00230 -3.14009 D25 3.13951 0.00003 0.00000 0.00061 0.00062 3.14012 D26 0.00422 0.00000 0.00000 -0.00195 -0.00195 0.00227 D27 1.12605 0.00013 0.00000 -0.00308 -0.00308 1.12297 D28 0.27644 0.00000 0.00000 0.00409 0.00405 0.28049 D29 2.52110 0.00010 0.00000 -0.00585 -0.00588 2.51522 D30 -1.96247 -0.00006 0.00000 -0.00028 -0.00021 -1.96269 D31 -0.00573 0.00002 0.00000 0.00022 0.00022 -0.00552 D32 -3.14029 0.00002 0.00000 -0.00037 -0.00038 -3.14066 D33 3.12622 -0.00002 0.00000 0.00190 0.00191 3.12813 D34 -0.00833 -0.00002 0.00000 0.00131 0.00131 -0.00702 D35 0.09310 0.00001 0.00000 -0.01129 -0.01129 0.08182 D36 -1.87427 -0.00014 0.00000 0.00914 0.00916 -1.86511 D37 -3.04980 -0.00004 0.00000 -0.01048 -0.01048 -3.06028 D38 -3.03939 0.00004 0.00000 -0.01288 -0.01289 -3.05227 D39 1.27642 -0.00010 0.00000 0.00755 0.00757 1.28399 D40 0.10090 0.00000 0.00000 -0.01208 -0.01208 0.08882 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.102192 0.001800 NO RMS Displacement 0.024403 0.001200 NO Predicted change in Energy=-2.267369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329222 -0.994746 1.065187 2 6 0 -1.757276 0.973165 0.895691 3 6 0 0.146173 -0.008969 2.123803 4 1 0 1.163256 -1.691140 1.156200 5 1 0 0.828367 -0.052121 2.970875 6 16 0 3.230071 -1.145827 -1.890745 7 8 0 3.773102 -0.944316 -3.170362 8 8 0 2.340975 -2.025287 -1.247739 9 6 0 -1.635659 -0.097417 -0.130187 10 6 0 -2.506015 -0.234473 -1.144358 11 1 0 -3.358725 0.410718 -1.294030 12 1 0 -2.426387 -1.008554 -1.892909 13 6 0 -2.652544 1.970548 0.802593 14 1 0 -3.347783 2.076345 -0.016792 15 1 0 -2.750528 2.751608 1.541021 16 6 0 -0.833679 0.911721 2.042408 17 1 0 -0.983219 1.656168 2.823957 18 6 0 -0.506957 -1.032846 0.010246 19 1 0 -0.374418 -1.768300 -0.785973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873130 0.000000 3 C 1.458057 2.469001 0.000000 4 H 1.090349 3.961804 2.190984 0.000000 5 H 2.183880 3.470324 1.088477 2.468112 0.000000 6 S 4.144307 6.093274 5.188397 3.721957 5.531701 7 O 5.459187 7.127033 6.485188 5.107658 6.868935 8 O 3.234006 5.511866 4.499999 2.697702 4.896741 9 C 2.468780 1.487737 2.874581 3.468236 3.961068 10 C 3.674054 2.486121 4.214953 4.569244 5.299669 11 H 4.598063 2.770534 4.913454 5.556054 5.994612 12 H 4.042760 3.485858 4.873521 4.759046 5.929973 13 C 4.213413 1.343482 3.673812 5.300313 4.572677 14 H 4.911481 2.139940 4.597653 5.993273 5.558484 15 H 4.873032 2.136787 4.043674 5.933279 4.765907 16 C 2.437604 1.473691 1.346999 3.398235 2.133879 17 H 3.441383 2.187206 2.130358 4.311988 2.494330 18 C 1.346680 2.524161 2.437627 2.129829 3.392673 19 H 2.126097 3.500845 3.439921 2.478392 4.301844 6 7 8 9 10 6 S 0.000000 7 O 1.404603 0.000000 8 O 1.406200 2.629822 0.000000 9 C 5.279589 6.262156 4.558423 0.000000 10 C 5.855796 6.635954 5.168270 1.343446 0.000000 11 H 6.796406 7.497979 6.198616 2.140488 1.079716 12 H 5.658124 6.330062 4.917085 2.136027 1.079755 13 C 7.181296 8.097514 6.716084 2.486084 2.945200 14 H 7.560572 8.353227 7.120434 2.769381 2.705524 15 H 7.920517 8.855210 7.517933 3.486089 4.023398 16 C 6.018078 7.200019 5.434106 2.526202 3.777028 17 H 6.916025 8.081891 6.417327 3.496814 4.651984 18 C 4.194271 5.333199 3.267749 1.472656 2.442692 19 H 3.821039 4.854502 2.766339 2.193771 2.650428 11 12 13 14 15 11 H 0.000000 12 H 1.800623 0.000000 13 C 2.706952 4.023919 0.000000 14 H 2.098993 3.726310 1.079788 0.000000 15 H 3.726551 5.102525 1.079320 1.799854 0.000000 16 C 4.214104 4.659495 2.442646 3.452154 2.703864 17 H 4.914468 5.606452 2.640339 3.719888 2.443214 18 C 3.452187 2.703110 3.775146 4.211661 4.658216 19 H 3.729923 2.452162 4.657508 4.920755 5.611628 16 17 18 19 16 C 0.000000 17 H 1.089671 0.000000 18 C 2.831566 3.921044 0.000000 19 H 3.923413 5.012905 1.091982 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 -0.476473 -1.175933 -0.832747 2 6 0 -2.750007 0.060631 0.414983 3 6 0 -1.466784 -1.978465 -0.124823 4 1 0 0.390589 -1.688550 -1.250223 5 1 0 -1.306870 -3.054595 -0.090857 6 16 0 3.341164 -0.089264 0.358922 7 8 0 4.326680 0.745685 0.910763 8 8 0 2.610934 -0.213283 -0.836394 9 6 0 -1.796395 0.864220 -0.396331 10 6 0 -1.967288 2.175980 -0.630696 11 1 0 -2.803954 2.747663 -0.257927 12 1 0 -1.281242 2.767066 -1.218768 13 6 0 -3.767574 0.611775 1.097436 14 1 0 -3.972558 1.671796 1.114168 15 1 0 -4.465977 0.038820 1.688102 16 6 0 -2.532433 -1.396272 0.458143 17 1 0 -3.280854 -1.981178 0.992123 18 6 0 -0.633658 0.155722 -0.957391 19 1 0 0.105003 0.762039 -1.485768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7642715 0.3707999 0.3411758 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 309.8053053265 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003955 0.000568 -0.002909 Ang= -0.57 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) = -0.140333302087E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9996 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 -0.000060983 0.000096822 -0.000019794 2 6 -0.000040203 0.000085118 0.000037003 3 6 -0.000015251 0.000096167 -0.000020542 4 1 0.000007855 -0.000057357 -0.000028902 5 1 -0.000016133 0.000001235 -0.000005291 6 16 -0.000023059 0.000026341 -0.000093597 7 8 -0.000139182 -0.000083740 0.000163987 8 8 0.000088136 -0.000056582 0.000034505 9 6 -0.000109405 0.000040294 0.000052856 10 6 -0.000012904 0.000002959 0.000047188 11 1 0.000006923 -0.000005218 0.000007193 12 1 -0.000002638 0.000006483 0.000010079 13 6 -0.000003146 -0.000023718 -0.000020667 14 1 0.000005307 -0.000004173 0.000000925 15 1 -0.000002462 -0.000001368 0.000004718 16 6 -0.000060574 -0.000129205 0.000088884 17 1 0.000007196 0.000004933 -0.000002890 18 6 0.000379337 -0.000055662 -0.000257913 19 1 -0.000008812 0.000056670 0.000002259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379337 RMS 0.000081522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330551 RMS 0.000074270 Search for a saddle point. Step number 55 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 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00249 0.00048 0.00093 0.00696 0.00874 Eigenvalues --- 0.00932 0.01548 0.01671 0.01835 0.01947 Eigenvalues --- 0.01997 0.02162 0.02351 0.02503 0.02874 Eigenvalues --- 0.03774 0.04413 0.04471 0.07038 0.07457 Eigenvalues --- 0.08541 0.08614 0.10199 0.10628 0.10742 Eigenvalues --- 0.10835 0.11118 0.11937 0.14795 0.14945 Eigenvalues --- 0.15997 0.17644 0.23656 0.26122 0.26462 Eigenvalues --- 0.26885 0.26955 0.27212 0.27957 0.27970 Eigenvalues --- 0.28125 0.36838 0.37869 0.38950 0.43388 Eigenvalues --- 0.50153 0.54878 0.61356 0.69581 0.75366 Eigenvalues --- 0.76817 Eigenvectors required to have negative eigenvalues: R11 A11 D36 A24 A28 1 -0.63520 0.49393 0.26059 -0.25489 0.25184 D39 D28 D5 D8 D11 1 0.25021 0.12396 -0.09388 -0.08794 0.08303 RFO step: Lambda0=1.372703965D-05 Lambda=-2.44208329D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04903105 RMS(Int)= 0.00134923 Iteration 2 RMS(Cart)= 0.00187536 RMS(Int)= 0.00005533 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00005519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75533 0.00006 0.00000 -0.00006 -0.00004 2.75529 R2 2.06046 0.00004 0.00000 -0.00003 -0.00003 2.06043 R3 2.54486 -0.00006 0.00000 -0.00009 -0.00006 2.54480 R4 2.81142 0.00003 0.00000 -0.00023 -0.00026 2.81116 R5 2.53881 -0.00002 0.00000 0.00034 0.00034 2.53915 R6 2.78487 -0.00002 0.00000 -0.00038 -0.00041 2.78446 R7 2.05692 -0.00001 0.00000 0.00004 0.00004 2.05696 R8 2.54546 -0.00004 0.00000 -0.00005 -0.00005 2.54541 R9 2.65431 -0.00007 0.00000 0.00021 0.00021 2.65453 R10 2.65733 0.00000 0.00000 0.00029 0.00029 2.65763 R11 10.07829 -0.00012 0.00000 0.00807 0.00807 10.08635 R12 2.53875 -0.00004 0.00000 0.00034 0.00034 2.53909 R13 2.78292 0.00017 0.00000 0.00004 0.00004 2.78296 R14 2.04037 -0.00001 0.00000 0.00000 0.00000 2.04037 R15 2.04044 -0.00001 0.00000 -0.00009 -0.00009 2.04035 R16 2.04050 0.00000 0.00000 0.00002 0.00002 2.04052 R17 2.03962 0.00000 0.00000 0.00000 0.00000 2.03962 R18 2.05918 0.00000 0.00000 0.00015 0.00015 2.05933 R19 2.06355 -0.00004 0.00000 0.00034 0.00034 2.06389 A1 2.05696 0.00003 0.00000 0.00061 0.00061 2.05757 A2 2.10590 0.00003 0.00000 -0.00016 -0.00016 2.10575 A3 2.12031 -0.00007 0.00000 -0.00045 -0.00045 2.11986 A4 2.14232 -0.00002 0.00000 0.00045 0.00050 2.14282 A5 2.04353 -0.00003 0.00000 0.00056 0.00046 2.04399 A6 2.09729 0.00005 0.00000 -0.00098 -0.00093 2.09636 A7 2.04827 -0.00002 0.00000 0.00008 0.00009 2.04836 A8 2.10548 0.00005 0.00000 0.00014 0.00012 2.10560 A9 2.12944 -0.00003 0.00000 -0.00022 -0.00021 2.12923 A10 2.41998 0.00004 0.00000 -0.00359 -0.00359 2.41639 A11 0.54340 0.00033 0.00000 -0.05207 -0.05207 0.49132 A12 2.14242 -0.00008 0.00000 0.00022 0.00026 2.14268 A13 2.04203 0.00007 0.00000 0.00100 0.00093 2.04296 A14 2.09870 0.00001 0.00000 -0.00121 -0.00117 2.09753 A15 2.15955 -0.00001 0.00000 0.00017 0.00017 2.15972 A16 2.15161 0.00000 0.00000 -0.00003 -0.00003 2.15158 A17 1.97200 0.00000 0.00000 -0.00013 -0.00013 1.97187 A18 2.15842 -0.00001 0.00000 0.00020 0.00020 2.15861 A19 2.15355 0.00000 0.00000 -0.00004 -0.00004 2.15351 A20 1.97122 0.00000 0.00000 -0.00016 -0.00016 1.97106 A21 2.13107 -0.00001 0.00000 0.00084 0.00077 2.13184 A22 2.03041 0.00001 0.00000 -0.00021 -0.00017 2.03024 A23 2.12170 0.00000 0.00000 -0.00063 -0.00059 2.12111 A24 1.53920 -0.00005 0.00000 0.02975 0.02963 1.56883 A25 2.13250 -0.00011 0.00000 0.00055 0.00045 2.13295 A26 2.11167 0.00004 0.00000 -0.00264 -0.00248 2.10918 A27 2.15038 0.00028 0.00000 -0.00118 -0.00136 2.14902 A28 1.02268 -0.00011 0.00000 -0.03838 -0.03837 0.98432 A29 2.03902 0.00007 0.00000 0.00209 0.00203 2.04105 D1 -0.04649 0.00004 0.00000 0.01012 0.01014 -0.03635 D2 3.09584 0.00009 0.00000 0.00954 0.00959 3.10543 D3 3.09948 0.00000 0.00000 0.01068 0.01069 3.11017 D4 -0.04138 0.00005 0.00000 0.01011 0.01014 -0.03124 D5 2.24783 0.00023 0.00000 0.02045 0.02062 2.26845 D6 -0.00135 -0.00004 0.00000 -0.00160 -0.00163 -0.00298 D7 3.14076 0.00003 0.00000 -0.00355 -0.00359 3.13718 D8 -0.88923 0.00019 0.00000 0.02104 0.02119 -0.86803 D9 -3.13841 -0.00008 0.00000 -0.00101 -0.00106 -3.13947 D10 0.00371 -0.00001 0.00000 -0.00297 -0.00302 0.00069 D11 -0.13503 -0.00002 0.00000 0.03563 0.03564 -0.09939 D12 3.01427 0.00001 0.00000 0.03331 0.03331 3.04758 D13 3.01561 -0.00004 0.00000 0.03195 0.03197 3.04758 D14 -0.11827 -0.00001 0.00000 0.02963 0.02964 -0.08863 D15 -0.00243 -0.00001 0.00000 0.00023 0.00024 -0.00219 D16 3.14027 -0.00001 0.00000 -0.00056 -0.00055 3.13972 D17 3.12985 0.00001 0.00000 0.00403 0.00402 3.13387 D18 -0.01064 0.00000 0.00000 0.00324 0.00323 -0.00741 D19 0.08273 0.00001 0.00000 -0.02284 -0.02286 0.05987 D20 -3.06242 0.00000 0.00000 -0.02196 -0.02197 -3.08439 D21 -3.05006 0.00000 0.00000 -0.02643 -0.02643 -3.07649 D22 0.08798 -0.00001 0.00000 -0.02555 -0.02554 0.06243 D23 -0.00224 -0.00004 0.00000 0.00287 0.00287 0.00063 D24 -3.14009 -0.00003 0.00000 0.00195 0.00194 -3.13816 D25 3.14012 0.00002 0.00000 0.00227 0.00229 -3.14077 D26 0.00227 0.00003 0.00000 0.00135 0.00136 0.00363 D27 1.12297 0.00019 0.00000 0.03748 0.03748 1.16045 D28 0.28049 0.00004 0.00000 -0.06718 -0.06738 0.21312 D29 2.51522 -0.00001 0.00000 -0.04304 -0.04304 2.47217 D30 -1.96269 -0.00011 0.00000 -0.06004 -0.05984 -2.02252 D31 -0.00552 0.00001 0.00000 0.00050 0.00049 -0.00503 D32 -3.14066 0.00002 0.00000 0.00079 0.00078 -3.13988 D33 3.12813 -0.00002 0.00000 0.00290 0.00290 3.13103 D34 -0.00702 -0.00001 0.00000 0.00319 0.00319 -0.00383 D35 0.08182 0.00002 0.00000 -0.01849 -0.01848 0.06334 D36 -1.86511 -0.00007 0.00000 -0.06305 -0.06299 -1.92810 D37 -3.06028 -0.00005 0.00000 -0.01661 -0.01659 -3.07687 D38 -3.05227 0.00005 0.00000 -0.02075 -0.02075 -3.07302 D39 1.28399 -0.00004 0.00000 -0.06532 -0.06527 1.21872 D40 0.08882 -0.00002 0.00000 -0.01887 -0.01887 0.06995 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.183829 0.001800 NO RMS Displacement 0.050473 0.001200 NO Predicted change in Energy=-5.631122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339561 -0.979980 1.090780 2 6 0 -1.763435 0.970293 0.905885 3 6 0 0.140954 0.005500 2.146835 4 1 0 1.172621 -1.675996 1.192778 5 1 0 0.817389 -0.031016 2.998849 6 16 0 3.167758 -1.157932 -1.951779 7 8 0 3.754995 -1.041594 -3.222544 8 8 0 2.293887 -2.024820 -1.271565 9 6 0 -1.609747 -0.084499 -0.131782 10 6 0 -2.450476 -0.208774 -1.172487 11 1 0 -3.300233 0.436599 -1.337400 12 1 0 -2.347607 -0.971935 -1.929300 13 6 0 -2.685244 1.944286 0.822051 14 1 0 -3.381238 2.041077 0.002181 15 1 0 -2.806493 2.713242 1.569671 16 6 0 -0.845298 0.918517 2.057177 17 1 0 -1.004754 1.663535 2.836331 18 6 0 -0.481472 -1.018036 0.024048 19 1 0 -0.333191 -1.752188 -0.770845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874081 0.000000 3 C 1.458036 2.469307 0.000000 4 H 1.090335 3.963026 2.191345 0.000000 5 H 2.183937 3.470413 1.088497 2.468611 0.000000 6 S 4.157827 6.083769 5.226256 3.759946 5.594899 7 O 5.502158 7.179463 6.556518 5.154239 6.953886 8 O 3.239098 5.493073 4.521370 2.729817 4.938800 9 C 2.469078 1.487602 2.874917 3.468270 3.961654 10 C 3.674431 2.486334 4.216553 4.568813 5.301942 11 H 4.599006 2.771084 4.916046 5.556193 5.998044 12 H 4.042502 3.485941 4.874751 4.757634 5.932048 13 C 4.215803 1.343660 3.674416 5.303490 4.572604 14 H 4.914894 2.140222 4.598799 5.997649 5.558962 15 H 4.875129 2.136926 4.043813 5.936397 4.765084 16 C 2.437644 1.473475 1.346971 3.398629 2.133750 17 H 3.441265 2.186961 2.130054 4.312157 2.493616 18 C 1.346648 2.524781 2.437472 2.129522 3.392741 19 H 2.124747 3.502702 3.439061 2.475700 4.300798 6 7 8 9 10 6 S 0.000000 7 O 1.404716 0.000000 8 O 1.406355 2.628286 0.000000 9 C 5.223907 6.264926 4.505808 0.000000 10 C 5.750891 6.588185 5.081025 1.343628 0.000000 11 H 6.689910 7.450843 6.112045 2.140747 1.079717 12 H 5.518546 6.238516 4.804649 2.136130 1.079705 13 C 7.181610 8.170123 6.702893 2.486456 2.944311 14 H 7.545924 8.415910 7.096548 2.770235 2.703330 15 H 7.942183 8.950823 7.519024 3.486330 4.022978 16 C 6.040528 7.271876 5.440427 2.526255 3.778639 17 H 6.949570 8.165959 6.431159 3.497332 4.654704 18 C 4.152149 5.337468 3.224104 1.472677 2.442044 19 H 3.742244 4.819651 2.688231 2.195264 2.650724 11 12 13 14 15 11 H 0.000000 12 H 1.800502 0.000000 13 C 2.704545 4.023466 0.000000 14 H 2.091743 3.725218 1.079798 0.000000 15 H 3.725311 5.102343 1.079319 1.799767 0.000000 16 C 4.216883 4.660767 2.441954 3.451687 2.702773 17 H 4.918803 5.608939 2.638217 3.717878 2.439790 18 C 3.451799 2.701880 3.777403 4.215127 4.660162 19 H 3.730296 2.451263 4.661909 4.927172 5.615630 16 17 18 19 16 C 0.000000 17 H 1.089751 0.000000 18 C 2.831294 3.920916 0.000000 19 H 3.923344 5.012971 1.092163 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 -0.499211 -1.222077 -0.798265 2 6 0 -2.758670 0.093046 0.395737 3 6 0 -1.519710 -1.986683 -0.091279 4 1 0 0.355204 -1.764710 -1.203672 5 1 0 -1.388547 -3.065903 -0.037364 6 16 0 3.322703 -0.075845 0.370776 7 8 0 4.379251 0.715647 0.850851 8 8 0 2.588329 -0.243045 -0.816901 9 6 0 -1.759187 0.862302 -0.393083 10 6 0 -1.872688 2.181435 -0.621870 11 1 0 -2.691853 2.784598 -0.259997 12 1 0 -1.153201 2.747464 -1.194332 13 6 0 -3.788787 0.676511 1.031230 14 1 0 -3.972241 1.740579 1.022976 15 1 0 -4.520394 0.128033 1.604686 16 6 0 -2.577326 -1.367461 0.467598 17 1 0 -3.346746 -1.924245 1.001959 18 6 0 -0.613881 0.112573 -0.936185 19 1 0 0.150653 0.689010 -1.461570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7897500 0.3715955 0.3401202 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 309.9367272364 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.009657 0.000890 0.005109 Ang= 1.26 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) = -0.140430978731E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9996 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 -0.000046257 0.000194520 0.000118070 2 6 -0.000208428 0.000150503 0.000050600 3 6 0.000041455 -0.000008250 -0.000016500 4 1 -0.000018227 0.000038229 0.000027108 5 1 -0.000006781 -0.000005695 -0.000008044 6 16 0.000021304 -0.000054966 -0.000115187 7 8 -0.000085983 0.000005962 0.000113920 8 8 -0.000000238 -0.000073384 0.000038763 9 6 -0.000096276 -0.000085823 -0.000241858 10 6 0.000015557 0.000022060 0.000154981 11 1 0.000020317 0.000006554 0.000017287 12 1 0.000004369 0.000001827 0.000006203 13 6 0.000073174 -0.000097973 -0.000088023 14 1 0.000016010 -0.000021936 -0.000000307 15 1 0.000004062 -0.000004033 0.000006889 16 6 0.000052983 -0.000043095 0.000170367 17 1 -0.000027514 -0.000033709 0.000024063 18 6 0.000388228 -0.000053386 -0.000159201 19 1 -0.000147753 0.000062596 -0.000099132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388228 RMS 0.000097891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209647 RMS 0.000074019 Search for a saddle point. Step number 56 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 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00248 0.00034 0.00097 0.00695 0.00856 Eigenvalues --- 0.00915 0.01471 0.01670 0.01835 0.01947 Eigenvalues --- 0.01991 0.02158 0.02342 0.02502 0.02869 Eigenvalues --- 0.03748 0.04413 0.04470 0.07037 0.07473 Eigenvalues --- 0.08541 0.08614 0.10199 0.10629 0.10742 Eigenvalues --- 0.10836 0.11118 0.11905 0.14805 0.14939 Eigenvalues --- 0.15977 0.17640 0.23576 0.26120 0.26461 Eigenvalues --- 0.26885 0.26954 0.27206 0.27958 0.27970 Eigenvalues --- 0.28125 0.36832 0.37866 0.38947 0.43378 Eigenvalues --- 0.50151 0.54873 0.61355 0.69571 0.75364 Eigenvalues --- 0.76816 Eigenvectors required to have negative eigenvalues: R11 A11 D36 D39 A28 1 -0.63425 0.49599 0.26386 0.25366 0.25335 A24 D28 D5 D8 D11 1 -0.25208 0.12681 -0.10030 -0.09405 0.07723 RFO step: Lambda0=1.904381170D-08 Lambda=-1.51910876D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04670407 RMS(Int)= 0.00045950 Iteration 2 RMS(Cart)= 0.00081129 RMS(Int)= 0.00004943 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75529 0.00000 0.00000 -0.00007 -0.00003 2.75526 R2 2.06043 -0.00004 0.00000 0.00023 0.00023 2.06067 R3 2.54480 0.00013 0.00000 -0.00006 -0.00004 2.54476 R4 2.81116 0.00006 0.00000 0.00015 0.00011 2.81127 R5 2.53915 -0.00015 0.00000 0.00009 0.00009 2.53924 R6 2.78446 0.00012 0.00000 -0.00006 -0.00008 2.78438 R7 2.05696 -0.00001 0.00000 0.00000 0.00000 2.05696 R8 2.54541 -0.00002 0.00000 -0.00030 -0.00028 2.54513 R9 2.65453 -0.00007 0.00000 -0.00051 -0.00051 2.65402 R10 2.65763 0.00006 0.00000 0.00006 0.00006 2.65768 R11 10.08635 -0.00007 0.00000 -0.02527 -0.02527 10.06108 R12 2.53909 -0.00017 0.00000 0.00011 0.00011 2.53920 R13 2.78296 0.00005 0.00000 0.00008 0.00006 2.78301 R14 2.04037 -0.00001 0.00000 0.00002 0.00002 2.04039 R15 2.04035 -0.00001 0.00000 -0.00009 -0.00009 2.04026 R16 2.04052 -0.00001 0.00000 0.00006 0.00006 2.04058 R17 2.03962 0.00000 0.00000 0.00002 0.00002 2.03963 R18 2.05933 0.00000 0.00000 0.00006 0.00006 2.05939 R19 2.06389 0.00001 0.00000 0.00017 0.00017 2.06406 A1 2.05757 -0.00009 0.00000 -0.00019 -0.00017 2.05740 A2 2.10575 0.00010 0.00000 0.00065 0.00061 2.10636 A3 2.11986 -0.00001 0.00000 -0.00046 -0.00044 2.11942 A4 2.14282 -0.00014 0.00000 -0.00025 -0.00016 2.14267 A5 2.04399 0.00002 0.00000 0.00092 0.00073 2.04472 A6 2.09636 0.00012 0.00000 -0.00066 -0.00057 2.09580 A7 2.04836 -0.00002 0.00000 -0.00004 -0.00002 2.04834 A8 2.10560 0.00002 0.00000 0.00005 0.00000 2.10560 A9 2.12923 -0.00001 0.00000 -0.00001 0.00001 2.12924 A10 2.41639 -0.00003 0.00000 -0.00034 -0.00034 2.41604 A11 0.49132 0.00011 0.00000 -0.01589 -0.01589 0.47543 A12 2.14268 -0.00012 0.00000 -0.00033 -0.00023 2.14245 A13 2.04296 0.00006 0.00000 0.00106 0.00087 2.04384 A14 2.09753 0.00007 0.00000 -0.00072 -0.00063 2.09690 A15 2.15972 -0.00003 0.00000 -0.00004 -0.00004 2.15968 A16 2.15158 0.00001 0.00000 0.00013 0.00013 2.15170 A17 1.97187 0.00002 0.00000 -0.00008 -0.00008 1.97179 A18 2.15861 -0.00003 0.00000 -0.00003 -0.00003 2.15858 A19 2.15351 0.00001 0.00000 0.00003 0.00003 2.15354 A20 1.97106 0.00002 0.00000 0.00000 0.00000 1.97107 A21 2.13184 -0.00006 0.00000 0.00041 0.00030 2.13213 A22 2.03024 0.00003 0.00000 -0.00017 -0.00011 2.03013 A23 2.12111 0.00002 0.00000 -0.00024 -0.00018 2.12092 A24 1.56883 0.00005 0.00000 -0.00433 -0.00431 1.56452 A25 2.13295 -0.00014 0.00000 -0.00007 -0.00019 2.13276 A26 2.10918 0.00021 0.00000 0.00103 0.00100 2.11019 A27 2.14902 0.00019 0.00000 0.01812 0.01811 2.16713 A28 0.98432 -0.00007 0.00000 -0.01302 -0.01291 0.97140 A29 2.04105 -0.00007 0.00000 -0.00097 -0.00082 2.04024 D1 -0.03635 0.00003 0.00000 0.01241 0.01240 -0.02395 D2 3.10543 0.00007 0.00000 0.01297 0.01296 3.11838 D3 3.11017 -0.00001 0.00000 0.01273 0.01273 3.12291 D4 -0.03124 0.00003 0.00000 0.01329 0.01329 -0.01795 D5 2.26845 0.00020 0.00000 0.02157 0.02154 2.28999 D6 -0.00298 -0.00002 0.00000 0.00171 0.00171 -0.00127 D7 3.13718 0.00004 0.00000 0.00112 0.00112 3.13829 D8 -0.86803 0.00016 0.00000 0.02191 0.02189 -0.84615 D9 -3.13947 -0.00006 0.00000 0.00205 0.00205 -3.13741 D10 0.00069 0.00000 0.00000 0.00146 0.00146 0.00215 D11 -0.09939 -0.00004 0.00000 0.04731 0.04731 -0.05208 D12 3.04758 0.00000 0.00000 0.04434 0.04434 3.09192 D13 3.04758 -0.00006 0.00000 0.04395 0.04394 3.09152 D14 -0.08863 -0.00001 0.00000 0.04098 0.04097 -0.04766 D15 -0.00219 0.00000 0.00000 0.00132 0.00132 -0.00087 D16 3.13972 -0.00001 0.00000 0.00020 0.00020 3.13992 D17 3.13387 0.00001 0.00000 0.00479 0.00479 3.13865 D18 -0.00741 0.00000 0.00000 0.00367 0.00367 -0.00374 D19 0.05987 0.00002 0.00000 -0.02851 -0.02850 0.03137 D20 -3.08439 0.00003 0.00000 -0.02649 -0.02649 -3.11088 D21 -3.07649 0.00001 0.00000 -0.03178 -0.03178 -3.10827 D22 0.06243 0.00002 0.00000 -0.02976 -0.02976 0.03267 D23 0.00063 -0.00003 0.00000 0.00110 0.00110 0.00173 D24 -3.13816 -0.00004 0.00000 -0.00102 -0.00102 -3.13917 D25 -3.14077 0.00001 0.00000 0.00169 0.00168 -3.13909 D26 0.00363 0.00000 0.00000 -0.00044 -0.00044 0.00319 D27 1.16045 0.00009 0.00000 0.01621 0.01621 1.17666 D28 0.21312 0.00014 0.00000 -0.02716 -0.02708 0.18603 D29 2.47217 0.00010 0.00000 -0.02121 -0.02116 2.45101 D30 -2.02252 -0.00013 0.00000 -0.03898 -0.03910 -2.06163 D31 -0.00503 0.00003 0.00000 0.00148 0.00148 -0.00354 D32 -3.13988 0.00002 0.00000 0.00070 0.00071 -3.13918 D33 3.13103 -0.00002 0.00000 0.00454 0.00454 3.13557 D34 -0.00383 -0.00002 0.00000 0.00377 0.00376 -0.00006 D35 0.06334 0.00001 0.00000 -0.02907 -0.02907 0.03427 D36 -1.92810 -0.00012 0.00000 -0.04011 -0.04016 -1.96826 D37 -3.07687 -0.00005 0.00000 -0.02851 -0.02850 -3.10537 D38 -3.07302 0.00005 0.00000 -0.03197 -0.03196 -3.10498 D39 1.21872 -0.00008 0.00000 -0.04301 -0.04305 1.17567 D40 0.06995 -0.00001 0.00000 -0.03140 -0.03139 0.03856 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.172485 0.001800 NO RMS Displacement 0.046640 0.001200 NO Predicted change in Energy=-7.803528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353525 -0.958026 1.079098 2 6 0 -1.775052 0.966508 0.915356 3 6 0 0.156581 0.028413 2.134550 4 1 0 1.188646 -1.652044 1.179150 5 1 0 0.843589 0.002084 2.978440 6 16 0 3.151322 -1.200786 -1.950532 7 8 0 3.760223 -1.132870 -3.214295 8 8 0 2.277210 -2.049495 -1.248007 9 6 0 -1.600213 -0.067527 -0.139788 10 6 0 -2.422067 -0.172981 -1.197579 11 1 0 -3.269488 0.474686 -1.365546 12 1 0 -2.304479 -0.921219 -1.966976 13 6 0 -2.732095 1.908042 0.859391 14 1 0 -3.444415 1.990552 0.052034 15 1 0 -2.868930 2.661825 1.619677 16 6 0 -0.841150 0.929551 2.054416 17 1 0 -1.000010 1.674484 2.833816 18 6 0 -0.470644 -0.999728 0.014948 19 1 0 -0.324575 -1.735189 -0.779270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874279 0.000000 3 C 1.458022 2.469344 0.000000 4 H 1.090458 3.963573 2.191320 0.000000 5 H 2.183913 3.470405 1.088497 2.468329 0.000000 6 S 4.131012 6.097511 5.212226 3.721645 5.573804 7 O 5.483556 7.218080 6.553240 5.117119 6.938648 8 O 3.210497 5.495202 4.500718 2.689616 4.911935 9 C 2.468959 1.487658 2.875437 3.468144 3.962368 10 C 3.674706 2.486274 4.218182 4.568776 5.304177 11 H 4.599475 2.770874 4.918107 5.556386 6.000914 12 H 4.042883 3.485921 4.876590 4.757535 5.934641 13 C 4.217069 1.343708 3.674709 5.305532 4.572588 14 H 4.916637 2.140272 4.599351 6.000346 5.559212 15 H 4.876450 2.136993 4.043967 5.938641 4.764794 16 C 2.437507 1.473430 1.346825 3.398646 2.133626 17 H 3.441105 2.186872 2.129842 4.312068 2.493330 18 C 1.346628 2.525530 2.437867 2.129348 3.393099 19 H 2.125401 3.503542 3.439788 2.476320 4.301524 6 7 8 9 10 6 S 0.000000 7 O 1.404446 0.000000 8 O 1.406386 2.627892 0.000000 9 C 5.209621 6.270711 4.493412 0.000000 10 C 5.717166 6.573373 5.060341 1.343684 0.000000 11 H 6.661548 7.444390 6.095176 2.140785 1.079726 12 H 5.462985 6.195257 4.773028 2.136211 1.079657 13 C 7.223232 8.245741 6.722824 2.486441 2.942431 14 H 7.595964 8.504792 7.123839 2.770121 2.699557 15 H 7.994348 9.039506 7.543402 3.486363 4.021535 16 C 6.042994 7.292840 5.431839 2.526830 3.780257 17 H 6.956344 8.192722 6.424132 3.498166 4.656986 18 C 4.125794 5.324093 3.201213 1.472707 2.441677 19 H 3.706657 4.793507 2.662290 2.194831 2.648574 11 12 13 14 15 11 H 0.000000 12 H 1.800420 0.000000 13 C 2.700675 4.021930 0.000000 14 H 2.082783 3.722132 1.079830 0.000000 15 H 3.722308 5.101067 1.079327 1.799804 0.000000 16 C 4.218989 4.662432 2.441558 3.451413 2.702160 17 H 4.921858 5.611321 2.636858 3.716628 2.437589 18 C 3.451549 2.701322 3.779203 4.217401 4.661963 19 H 3.728241 2.448104 4.664171 4.930072 5.618044 16 17 18 19 16 C 0.000000 17 H 1.089783 0.000000 18 C 2.831752 3.921435 0.000000 19 H 3.923960 5.013629 1.092255 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 -0.483688 -1.211519 -0.774627 2 6 0 -2.776404 0.087405 0.373297 3 6 0 -1.509392 -1.982555 -0.082340 4 1 0 0.376581 -1.749900 -1.173606 5 1 0 -1.369664 -3.060365 -0.022103 6 16 0 3.319025 -0.071847 0.368081 7 8 0 4.401659 0.697088 0.825368 8 8 0 2.578419 -0.247569 -0.814520 9 6 0 -1.751577 0.868131 -0.370559 10 6 0 -1.846479 2.194574 -0.562991 11 1 0 -2.666660 2.795995 -0.200495 12 1 0 -1.109103 2.769162 -1.103161 13 6 0 -3.842928 0.658661 0.957885 14 1 0 -4.040662 1.720014 0.936328 15 1 0 -4.593079 0.101983 1.498559 16 6 0 -2.582056 -1.370844 0.455375 17 1 0 -3.356002 -1.932773 0.977745 18 6 0 -0.599862 0.123522 -0.907195 19 1 0 0.167862 0.705030 -1.422432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8298868 0.3714020 0.3386292 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 310.0966653829 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003156 0.001045 0.000151 Ang= -0.38 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) = -0.140533851258E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9996 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 0.000038604 0.000155950 0.000101551 2 6 -0.000207179 0.000120845 0.000014067 3 6 0.000127383 -0.000154789 -0.000065664 4 1 -0.000015499 -0.000003066 -0.000001164 5 1 -0.000008184 -0.000017414 -0.000000985 6 16 -0.000021817 -0.000087000 0.000069634 7 8 0.000032156 0.000042980 -0.000128760 8 8 0.000004211 -0.000078164 0.000051214 9 6 -0.000121856 -0.000072068 -0.000219127 10 6 -0.000002550 0.000010632 0.000127154 11 1 0.000015628 0.000008786 0.000011872 12 1 0.000004283 0.000001554 0.000004842 13 6 0.000061194 -0.000065492 -0.000076692 14 1 0.000015347 -0.000015302 -0.000000027 15 1 0.000003666 -0.000006083 0.000002669 16 6 -0.000028447 0.000082354 0.000132161 17 1 -0.000033260 -0.000032816 0.000031787 18 6 0.000152963 0.000040021 -0.000052503 19 1 -0.000016645 0.000069072 -0.000002028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219127 RMS 0.000077281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265098 RMS 0.000066377 Search for a saddle point. Step number 57 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 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00249 0.00030 0.00103 0.00692 0.00848 Eigenvalues --- 0.00911 0.01448 0.01669 0.01834 0.01946 Eigenvalues --- 0.01989 0.02155 0.02337 0.02500 0.02865 Eigenvalues --- 0.03733 0.04413 0.04470 0.07034 0.07440 Eigenvalues --- 0.08541 0.08614 0.10199 0.10630 0.10740 Eigenvalues --- 0.10835 0.11118 0.11826 0.14815 0.14927 Eigenvalues --- 0.15943 0.17631 0.23534 0.26117 0.26461 Eigenvalues --- 0.26885 0.26954 0.27196 0.27960 0.27970 Eigenvalues --- 0.28125 0.36818 0.37856 0.38941 0.43361 Eigenvalues --- 0.50150 0.54871 0.61333 0.69558 0.75361 Eigenvalues --- 0.76814 Eigenvectors required to have negative eigenvalues: R11 A11 D36 A28 A24 1 0.63513 -0.49415 -0.26071 -0.25202 0.25136 D39 D28 D5 D8 D11 1 -0.25011 -0.12592 0.09719 0.09100 -0.08254 RFO step: Lambda0=2.244842274D-08 Lambda=-8.87014141D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04370461 RMS(Int)= 0.00038204 Iteration 2 RMS(Cart)= 0.00069859 RMS(Int)= 0.00004468 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75526 -0.00007 0.00000 -0.00043 -0.00039 2.75487 R2 2.06067 -0.00001 0.00000 0.00012 0.00012 2.06079 R3 2.54476 0.00007 0.00000 0.00012 0.00014 2.54490 R4 2.81127 0.00004 0.00000 0.00011 0.00008 2.81135 R5 2.53924 -0.00011 0.00000 0.00006 0.00006 2.53930 R6 2.78438 0.00014 0.00000 0.00012 0.00011 2.78449 R7 2.05696 -0.00001 0.00000 -0.00001 -0.00001 2.05695 R8 2.54513 0.00016 0.00000 0.00031 0.00033 2.54546 R9 2.65402 0.00012 0.00000 0.00002 0.00002 2.65404 R10 2.65768 0.00007 0.00000 0.00002 0.00002 2.65771 R11 10.06108 0.00002 0.00000 0.00336 0.00336 10.06444 R12 2.53920 -0.00013 0.00000 0.00006 0.00006 2.53925 R13 2.78301 0.00009 0.00000 -0.00008 -0.00010 2.78292 R14 2.04039 -0.00001 0.00000 0.00002 0.00002 2.04041 R15 2.04026 0.00000 0.00000 -0.00006 -0.00006 2.04019 R16 2.04058 -0.00001 0.00000 0.00003 0.00003 2.04062 R17 2.03963 0.00000 0.00000 -0.00003 -0.00003 2.03961 R18 2.05939 0.00001 0.00000 0.00003 0.00003 2.05942 R19 2.06406 -0.00005 0.00000 0.00004 0.00004 2.06411 A1 2.05740 -0.00001 0.00000 0.00070 0.00071 2.05811 A2 2.10636 0.00004 0.00000 -0.00004 -0.00007 2.10629 A3 2.11942 -0.00003 0.00000 -0.00066 -0.00064 2.11878 A4 2.14267 -0.00010 0.00000 -0.00006 0.00000 2.14267 A5 2.04472 -0.00001 0.00000 0.00039 0.00025 2.04497 A6 2.09580 0.00011 0.00000 -0.00032 -0.00026 2.09554 A7 2.04834 -0.00002 0.00000 0.00013 0.00014 2.04848 A8 2.10560 0.00002 0.00000 0.00002 -0.00001 2.10558 A9 2.12924 0.00000 0.00000 -0.00014 -0.00013 2.12912 A10 2.41604 -0.00002 0.00000 0.00044 0.00044 2.41648 A11 0.47543 0.00027 0.00000 -0.01242 -0.01242 0.46301 A12 2.14245 -0.00010 0.00000 0.00007 0.00014 2.14259 A13 2.04384 0.00003 0.00000 0.00015 0.00001 2.04385 A14 2.09690 0.00007 0.00000 -0.00022 -0.00015 2.09675 A15 2.15968 -0.00002 0.00000 -0.00003 -0.00003 2.15965 A16 2.15170 0.00000 0.00000 0.00004 0.00003 2.15174 A17 1.97179 0.00002 0.00000 0.00000 0.00000 1.97179 A18 2.15858 -0.00002 0.00000 -0.00005 -0.00005 2.15853 A19 2.15354 0.00000 0.00000 0.00005 0.00005 2.15359 A20 1.97107 0.00002 0.00000 0.00000 0.00000 1.97107 A21 2.13213 -0.00005 0.00000 0.00028 0.00020 2.13233 A22 2.03013 0.00003 0.00000 -0.00005 -0.00001 2.03011 A23 2.12092 0.00002 0.00000 -0.00022 -0.00019 2.12074 A24 1.56452 0.00001 0.00000 -0.01376 -0.01372 1.55080 A25 2.13276 -0.00003 0.00000 0.00056 0.00049 2.13325 A26 2.11019 0.00005 0.00000 -0.00111 -0.00119 2.10899 A27 2.16713 0.00015 0.00000 0.02508 0.02506 2.19219 A28 0.97140 -0.00010 0.00000 -0.01008 -0.00994 0.96147 A29 2.04024 -0.00002 0.00000 0.00055 0.00070 2.04093 D1 -0.02395 0.00002 0.00000 0.01098 0.01098 -0.01297 D2 3.11838 0.00006 0.00000 0.01120 0.01119 3.12957 D3 3.12291 -0.00002 0.00000 0.01011 0.01011 3.13301 D4 -0.01795 0.00001 0.00000 0.01032 0.01032 -0.00763 D5 2.28999 0.00017 0.00000 0.02214 0.02211 2.31211 D6 -0.00127 -0.00001 0.00000 0.00065 0.00065 -0.00063 D7 3.13829 0.00003 0.00000 -0.00125 -0.00126 3.13703 D8 -0.84615 0.00013 0.00000 0.02122 0.02121 -0.82494 D9 -3.13741 -0.00006 0.00000 -0.00026 -0.00026 -3.13767 D10 0.00215 -0.00002 0.00000 -0.00217 -0.00217 -0.00002 D11 -0.05208 -0.00004 0.00000 0.03980 0.03979 -0.01228 D12 3.09192 -0.00001 0.00000 0.03757 0.03757 3.12949 D13 3.09152 -0.00005 0.00000 0.03656 0.03654 3.12807 D14 -0.04766 -0.00002 0.00000 0.03433 0.03432 -0.01334 D15 -0.00087 -0.00001 0.00000 0.00080 0.00080 -0.00007 D16 3.13992 -0.00001 0.00000 -0.00003 -0.00003 3.13989 D17 3.13865 0.00001 0.00000 0.00414 0.00414 -3.14039 D18 -0.00374 0.00000 0.00000 0.00331 0.00331 -0.00043 D19 0.03137 0.00002 0.00000 -0.02541 -0.02541 0.00596 D20 -3.11088 0.00004 0.00000 -0.02209 -0.02209 -3.13296 D21 -3.10827 0.00001 0.00000 -0.02856 -0.02857 -3.13683 D22 0.03267 0.00003 0.00000 -0.02524 -0.02525 0.00742 D23 0.00173 -0.00002 0.00000 0.00291 0.00291 0.00464 D24 -3.13917 -0.00004 0.00000 -0.00058 -0.00058 -3.13975 D25 -3.13909 0.00002 0.00000 0.00313 0.00313 -3.13596 D26 0.00319 0.00000 0.00000 -0.00036 -0.00036 0.00283 D27 1.17666 0.00011 0.00000 0.01207 0.01207 1.18873 D28 0.18603 0.00006 0.00000 -0.00259 -0.00245 0.18358 D29 2.45101 0.00011 0.00000 0.00004 0.00005 2.45106 D30 -2.06163 -0.00005 0.00000 -0.01885 -0.01900 -2.08063 D31 -0.00354 0.00002 0.00000 0.00161 0.00161 -0.00194 D32 -3.13918 0.00002 0.00000 0.00065 0.00065 -3.13852 D33 3.13557 -0.00001 0.00000 0.00390 0.00390 3.13947 D34 -0.00006 -0.00002 0.00000 0.00295 0.00295 0.00288 D35 0.03427 0.00001 0.00000 -0.02322 -0.02322 0.01105 D36 -1.96826 -0.00012 0.00000 -0.02740 -0.02745 -1.99572 D37 -3.10537 -0.00003 0.00000 -0.02139 -0.02137 -3.12675 D38 -3.10498 0.00005 0.00000 -0.02539 -0.02538 -3.13036 D39 1.17567 -0.00008 0.00000 -0.02956 -0.02962 1.14605 D40 0.03856 0.00001 0.00000 -0.02356 -0.02354 0.01502 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.152372 0.001800 NO RMS Displacement 0.043685 0.001200 NO Predicted change in Energy=-4.518588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365984 -0.934702 1.060796 2 6 0 -1.787787 0.964236 0.924103 3 6 0 0.172252 0.051004 2.117238 4 1 0 1.203410 -1.626794 1.155472 5 1 0 0.870344 0.033402 2.952209 6 16 0 3.156182 -1.251627 -1.939299 7 8 0 3.791420 -1.213501 -3.191306 8 8 0 2.265433 -2.082035 -1.235776 9 6 0 -1.597980 -0.050636 -0.146999 10 6 0 -2.408398 -0.140934 -1.215007 11 1 0 -3.255804 0.507204 -1.381291 12 1 0 -2.280183 -0.875611 -1.995648 13 6 0 -2.775510 1.874878 0.896337 14 1 0 -3.504383 1.943620 0.102555 15 1 0 -2.923456 2.614466 1.668373 16 6 0 -0.836317 0.941250 2.048978 17 1 0 -0.993179 1.685199 2.829742 18 6 0 -0.464690 -0.979208 0.001738 19 1 0 -0.319361 -1.713932 -0.793329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874610 0.000000 3 C 1.457813 2.469679 0.000000 4 H 1.090521 3.964118 2.191640 0.000000 5 H 2.183815 3.470637 1.088494 2.468896 0.000000 6 S 4.109285 6.127965 5.201556 3.678543 5.550064 7 O 5.467332 7.266821 6.548129 5.075735 6.915940 8 O 3.193514 5.511211 4.491545 2.655788 4.894954 9 C 2.469311 1.487701 2.875904 3.468212 3.962925 10 C 3.675124 2.486433 4.219058 4.568600 5.305301 11 H 4.600025 2.771064 4.919288 5.556411 6.002400 12 H 4.043209 3.486035 4.877385 4.757022 5.935774 13 C 4.217792 1.343740 3.675108 5.306662 4.572734 14 H 4.917591 2.140289 4.599846 6.001650 5.559469 15 H 4.877105 2.137039 4.044282 5.939896 4.764771 16 C 2.437464 1.473488 1.347000 3.399072 2.133707 17 H 3.440984 2.186926 2.129902 4.312479 2.493220 18 C 1.346701 2.525534 2.437698 2.129090 3.393077 19 H 2.124777 3.504060 3.439198 2.474723 4.300887 6 7 8 9 10 6 S 0.000000 7 O 1.404458 0.000000 8 O 1.406398 2.628133 0.000000 9 C 5.220802 6.298071 4.498665 0.000000 10 C 5.720384 6.594991 5.060929 1.343715 0.000000 11 H 6.672213 7.476653 6.099950 2.140804 1.079736 12 H 5.449645 6.197430 4.763979 2.136232 1.079625 13 C 7.280168 8.328955 6.753828 2.486510 2.942115 14 H 7.664326 8.604980 7.161551 2.770146 2.698614 15 H 8.057541 9.130135 7.577320 3.486435 4.021367 16 C 6.054347 7.315701 5.436058 2.527110 3.781026 17 H 6.970358 8.218751 6.429545 3.498556 4.658068 18 C 4.117348 5.325870 3.193938 1.472656 2.441551 19 H 3.688682 4.785316 2.648098 2.195259 2.648812 11 12 13 14 15 11 H 0.000000 12 H 1.800402 0.000000 13 C 2.699779 4.021706 0.000000 14 H 2.080116 3.721449 1.079847 0.000000 15 H 3.721755 5.100930 1.079313 1.799804 0.000000 16 C 4.220078 4.663125 2.441457 3.451360 2.701973 17 H 4.923407 5.612353 2.636425 3.716244 2.436859 18 C 3.451450 2.701166 3.779684 4.218154 4.662370 19 H 3.728517 2.448096 4.665533 4.932004 5.619280 16 17 18 19 16 C 0.000000 17 H 1.089797 0.000000 18 C 2.831512 3.921220 0.000000 19 H 3.923767 5.013458 1.092278 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 -0.466562 -1.189077 -0.755392 2 6 0 -2.798310 0.073514 0.354653 3 6 0 -1.492423 -1.976563 -0.082567 4 1 0 0.403074 -1.714772 -1.151138 5 1 0 -1.338618 -3.052494 -0.023107 6 16 0 3.327917 -0.072413 0.358708 7 8 0 4.429353 0.670304 0.814462 8 8 0 2.577711 -0.226454 -0.820876 9 6 0 -1.757861 0.875103 -0.344043 10 6 0 -1.848210 2.206785 -0.499055 11 1 0 -2.674946 2.798192 -0.134944 12 1 0 -1.099754 2.796319 -1.006847 13 6 0 -3.899083 0.623310 0.894708 14 1 0 -4.115937 1.680768 0.865951 15 1 0 -4.660795 0.051431 1.402315 16 6 0 -2.582628 -1.381665 0.438929 17 1 0 -3.357259 -1.956323 0.946247 18 6 0 -0.593941 0.146176 -0.875714 19 1 0 0.175163 0.739190 -1.375599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8708669 0.3692075 0.3359121 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 310.0744091850 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006974 0.000615 -0.000901 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140592795841E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9996 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 -0.000088622 0.000115230 0.000046745 2 6 -0.000159685 0.000128304 0.000022971 3 6 -0.000007912 0.000037115 -0.000016196 4 1 0.000023731 0.000016221 0.000000942 5 1 -0.000006906 -0.000004489 -0.000007038 6 16 0.000044579 -0.000088789 -0.000011743 7 8 -0.000000340 0.000033322 -0.000074099 8 8 0.000020409 -0.000050122 0.000049537 9 6 -0.000096244 -0.000079511 -0.000186301 10 6 0.000010875 0.000033578 0.000133290 11 1 0.000014921 0.000002488 0.000016226 12 1 0.000004905 -0.000001150 0.000003930 13 6 0.000080109 -0.000072967 -0.000093752 14 1 0.000014384 -0.000016694 0.000001873 15 1 0.000006401 -0.000001525 0.000006647 16 6 0.000031948 -0.000097004 0.000150924 17 1 -0.000016857 -0.000023223 0.000009864 18 6 0.000232381 0.000020891 -0.000025825 19 1 -0.000108075 0.000048325 -0.000027994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232381 RMS 0.000070763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371809 RMS 0.000067292 Search for a saddle point. Step number 58 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 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00250 0.00030 0.00101 0.00692 0.00843 Eigenvalues --- 0.00909 0.01436 0.01668 0.01833 0.01945 Eigenvalues --- 0.01988 0.02153 0.02335 0.02499 0.02860 Eigenvalues --- 0.03727 0.04413 0.04470 0.07031 0.07396 Eigenvalues --- 0.08541 0.08614 0.10198 0.10630 0.10738 Eigenvalues --- 0.10834 0.11118 0.11738 0.14822 0.14915 Eigenvalues --- 0.15913 0.17623 0.23499 0.26113 0.26460 Eigenvalues --- 0.26885 0.26953 0.27185 0.27961 0.27971 Eigenvalues --- 0.28125 0.36804 0.37849 0.38934 0.43341 Eigenvalues --- 0.50149 0.54868 0.61310 0.69547 0.75358 Eigenvalues --- 0.76812 Eigenvectors required to have negative eigenvalues: R11 A11 A24 A28 D36 1 0.63487 -0.48710 0.25327 -0.24630 -0.24524 D39 D28 D11 D13 D12 1 -0.23324 -0.12126 -0.10474 -0.09918 -0.09240 RFO step: Lambda0=2.221338081D-07 Lambda=-5.52836852D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02821824 RMS(Int)= 0.00016760 Iteration 2 RMS(Cart)= 0.00029535 RMS(Int)= 0.00002036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75487 0.00002 0.00000 0.00014 0.00015 2.75502 R2 2.06079 0.00001 0.00000 0.00013 0.00013 2.06092 R3 2.54490 0.00003 0.00000 -0.00014 -0.00013 2.54476 R4 2.81135 0.00001 0.00000 0.00026 0.00025 2.81160 R5 2.53930 -0.00013 0.00000 -0.00017 -0.00017 2.53913 R6 2.78449 0.00008 0.00000 0.00013 0.00012 2.78461 R7 2.05695 -0.00001 0.00000 -0.00004 -0.00004 2.05692 R8 2.54546 -0.00004 0.00000 -0.00030 -0.00030 2.54516 R9 2.65404 0.00001 0.00000 -0.00055 -0.00055 2.65350 R10 2.65771 0.00004 0.00000 -0.00020 -0.00020 2.65751 R11 10.06444 0.00008 0.00000 0.01181 0.01181 10.07625 R12 2.53925 -0.00014 0.00000 -0.00016 -0.00016 2.53910 R13 2.78292 0.00004 0.00000 0.00022 0.00022 2.78314 R14 2.04041 -0.00001 0.00000 -0.00001 -0.00001 2.04039 R15 2.04019 0.00000 0.00000 -0.00004 -0.00004 2.04015 R16 2.04062 -0.00001 0.00000 0.00000 0.00000 2.04062 R17 2.03961 0.00000 0.00000 0.00002 0.00002 2.03963 R18 2.05942 -0.00001 0.00000 -0.00009 -0.00009 2.05933 R19 2.06411 -0.00003 0.00000 -0.00012 -0.00012 2.06399 A1 2.05811 -0.00004 0.00000 -0.00029 -0.00029 2.05782 A2 2.10629 0.00006 0.00000 0.00043 0.00043 2.10672 A3 2.11878 -0.00001 0.00000 -0.00014 -0.00014 2.11864 A4 2.14267 -0.00011 0.00000 -0.00049 -0.00047 2.14220 A5 2.04497 0.00001 0.00000 0.00017 0.00012 2.04510 A6 2.09554 0.00010 0.00000 0.00032 0.00034 2.09588 A7 2.04848 -0.00002 0.00000 -0.00016 -0.00016 2.04833 A8 2.10558 0.00002 0.00000 0.00012 0.00011 2.10569 A9 2.12912 -0.00001 0.00000 0.00004 0.00005 2.12917 A10 2.41648 0.00002 0.00000 0.00147 0.00147 2.41795 A11 0.46301 0.00037 0.00000 -0.01275 -0.01275 0.45026 A12 2.14259 -0.00011 0.00000 -0.00053 -0.00050 2.14208 A13 2.04385 0.00004 0.00000 0.00022 0.00018 2.04403 A14 2.09675 0.00007 0.00000 0.00031 0.00033 2.09708 A15 2.15965 -0.00002 0.00000 -0.00013 -0.00013 2.15952 A16 2.15174 0.00000 0.00000 0.00008 0.00008 2.15181 A17 1.97179 0.00002 0.00000 0.00006 0.00006 1.97185 A18 2.15853 -0.00002 0.00000 -0.00012 -0.00012 2.15841 A19 2.15359 0.00000 0.00000 0.00000 0.00000 2.15359 A20 1.97107 0.00002 0.00000 0.00011 0.00011 1.97118 A21 2.13233 -0.00004 0.00000 -0.00022 -0.00026 2.13207 A22 2.03011 0.00002 0.00000 -0.00002 0.00000 2.03011 A23 2.12074 0.00002 0.00000 0.00024 0.00026 2.12100 A24 1.55080 0.00007 0.00000 -0.00492 -0.00492 1.54589 A25 2.13325 -0.00009 0.00000 -0.00048 -0.00052 2.13274 A26 2.10899 0.00013 0.00000 0.00151 0.00147 2.11046 A27 2.19219 0.00010 0.00000 0.01546 0.01545 2.20764 A28 0.96147 -0.00006 0.00000 -0.00830 -0.00822 0.95325 A29 2.04093 -0.00005 0.00000 -0.00103 -0.00095 2.03998 D1 -0.01297 0.00001 0.00000 0.00708 0.00707 -0.00590 D2 3.12957 0.00004 0.00000 0.00754 0.00753 3.13710 D3 3.13301 -0.00001 0.00000 0.00676 0.00676 3.13977 D4 -0.00763 0.00001 0.00000 0.00722 0.00721 -0.00042 D5 2.31211 0.00014 0.00000 0.01597 0.01596 2.32806 D6 -0.00063 0.00000 0.00000 0.00019 0.00019 -0.00043 D7 3.13703 0.00005 0.00000 0.00021 0.00021 3.13724 D8 -0.82494 0.00011 0.00000 0.01565 0.01563 -0.80931 D9 -3.13767 -0.00003 0.00000 -0.00014 -0.00013 -3.13780 D10 -0.00002 0.00002 0.00000 -0.00011 -0.00012 -0.00013 D11 -0.01228 -0.00005 0.00000 0.02429 0.02429 0.01200 D12 3.12949 -0.00002 0.00000 0.02319 0.02319 -3.13050 D13 3.12807 -0.00006 0.00000 0.02232 0.02231 -3.13281 D14 -0.01334 -0.00003 0.00000 0.02122 0.02122 0.00787 D15 -0.00007 0.00000 0.00000 0.00080 0.00080 0.00072 D16 3.13989 -0.00001 0.00000 0.00016 0.00016 3.14005 D17 -3.14039 0.00001 0.00000 0.00283 0.00283 -3.13756 D18 -0.00043 0.00001 0.00000 0.00219 0.00219 0.00176 D19 0.00596 0.00004 0.00000 -0.01509 -0.01509 -0.00913 D20 -3.13296 0.00003 0.00000 -0.01400 -0.01400 3.13622 D21 -3.13683 0.00003 0.00000 -0.01701 -0.01701 3.12934 D22 0.00742 0.00002 0.00000 -0.01592 -0.01593 -0.00850 D23 0.00464 -0.00003 0.00000 0.00076 0.00076 0.00540 D24 -3.13975 -0.00002 0.00000 -0.00039 -0.00039 -3.14014 D25 -3.13596 0.00000 0.00000 0.00124 0.00124 -3.13472 D26 0.00283 0.00001 0.00000 0.00009 0.00009 0.00292 D27 1.18873 0.00011 0.00000 0.02174 0.02174 1.21047 D28 0.18358 0.00007 0.00000 -0.00498 -0.00495 0.17863 D29 2.45106 0.00008 0.00000 -0.00128 -0.00125 2.44982 D30 -2.08063 -0.00008 0.00000 -0.01662 -0.01669 -2.09732 D31 -0.00194 0.00002 0.00000 0.00118 0.00119 -0.00075 D32 -3.13852 0.00001 0.00000 0.00060 0.00060 -3.13792 D33 3.13947 -0.00001 0.00000 0.00231 0.00231 -3.14140 D34 0.00288 -0.00001 0.00000 0.00173 0.00173 0.00461 D35 0.01105 0.00001 0.00000 -0.01454 -0.01454 -0.00348 D36 -1.99572 -0.00011 0.00000 -0.02204 -0.02207 -2.01779 D37 -3.12675 -0.00004 0.00000 -0.01457 -0.01456 -3.14130 D38 -3.13036 0.00004 0.00000 -0.01561 -0.01560 3.13722 D39 1.14605 -0.00009 0.00000 -0.02311 -0.02314 1.12292 D40 0.01502 -0.00001 0.00000 -0.01563 -0.01562 -0.00060 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.107113 0.001800 NO RMS Displacement 0.028253 0.001200 NO Predicted change in Energy=-2.682568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373622 -0.918326 1.052252 2 6 0 -1.796382 0.962668 0.930668 3 6 0 0.179596 0.066339 2.109720 4 1 0 1.213075 -1.608318 1.145101 5 1 0 0.883538 0.054224 2.939838 6 16 0 3.155684 -1.284462 -1.942522 7 8 0 3.810728 -1.270183 -3.184458 8 8 0 2.263317 -2.106175 -1.231092 9 6 0 -1.594985 -0.039047 -0.150836 10 6 0 -2.397178 -0.118880 -1.225759 11 1 0 -3.244639 0.529461 -1.390920 12 1 0 -2.261368 -0.844038 -2.013949 13 6 0 -2.803152 1.852427 0.918755 14 1 0 -3.540413 1.911706 0.131985 15 1 0 -2.959929 2.582509 1.698076 16 6 0 -0.836293 0.948494 2.048425 17 1 0 -0.993821 1.691318 2.830057 18 6 0 -0.458955 -0.964932 -0.005130 19 1 0 -0.314468 -1.698506 -0.801326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874341 0.000000 3 C 1.457892 2.469425 0.000000 4 H 1.090593 3.963936 2.191585 0.000000 5 H 2.183770 3.470448 1.088475 2.468547 0.000000 6 S 4.103973 6.150429 5.205999 3.662243 5.549070 7 O 5.466920 7.304764 6.557418 5.060357 6.915888 8 O 3.193054 5.529210 4.496969 2.645215 4.895690 9 C 2.469001 1.487832 2.875823 3.468035 3.962833 10 C 3.675021 2.486138 4.218945 4.568734 5.305211 11 H 4.599672 2.770359 4.918775 5.556322 6.001929 12 H 4.043548 3.485853 4.877678 4.757675 5.936103 13 C 4.217439 1.343651 3.674956 5.306418 4.572745 14 H 4.916874 2.140143 4.599488 6.001053 5.559283 15 H 4.877038 2.136970 4.044402 5.939931 4.765127 16 C 2.437472 1.473551 1.346843 3.398999 2.133578 17 H 3.441036 2.186941 2.129871 4.312432 2.493312 18 C 1.346630 2.525881 2.438003 2.129005 3.393200 19 H 2.125536 3.503958 3.439908 2.475904 4.301580 6 7 8 9 10 6 S 0.000000 7 O 1.404169 0.000000 8 O 1.406294 2.628498 0.000000 9 C 5.227816 6.319834 4.508488 0.000000 10 C 5.718968 6.610605 5.066515 1.343632 0.000000 11 H 6.675231 7.498913 6.108166 2.140646 1.079728 12 H 5.435395 6.198552 4.762208 2.136181 1.079603 13 C 7.316742 8.386326 6.779490 2.486236 2.941056 14 H 7.704336 8.669631 7.189202 2.769498 2.696987 15 H 8.099886 9.193703 7.605661 3.486274 4.020324 16 C 6.070390 7.341689 5.449203 2.527370 3.780996 17 H 6.989362 8.247944 6.443821 3.498755 4.657883 18 C 4.113539 5.332120 3.196276 1.472772 2.441812 19 H 3.676372 4.783306 2.644970 2.194690 2.648215 11 12 13 14 15 11 H 0.000000 12 H 1.800413 0.000000 13 C 2.698101 4.020598 0.000000 14 H 2.077817 3.719559 1.079850 0.000000 15 H 3.719941 5.099838 1.079324 1.799883 0.000000 16 C 4.219575 4.663356 2.441677 3.451491 2.702329 17 H 4.922676 5.612406 2.636799 3.716624 2.437454 18 C 3.451617 2.701604 3.779727 4.217729 4.662630 19 H 3.727915 2.447649 4.664907 4.930662 5.618947 16 17 18 19 16 C 0.000000 17 H 1.089748 0.000000 18 C 2.832079 3.921738 0.000000 19 H 3.924282 5.013918 1.092216 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 -0.461528 -1.180897 -0.738120 2 6 0 -2.813809 0.068918 0.341961 3 6 0 -1.490791 -1.973730 -0.076696 4 1 0 0.412348 -1.703145 -1.129260 5 1 0 -1.331540 -3.048711 -0.014794 6 16 0 3.335064 -0.068907 0.353648 7 8 0 4.453039 0.652785 0.801964 8 8 0 2.583052 -0.222448 -0.824725 9 6 0 -1.760759 0.878291 -0.328596 10 6 0 -1.845196 2.212540 -0.462748 11 1 0 -2.674988 2.800314 -0.099732 12 1 0 -1.088233 2.808145 -0.950398 13 6 0 -3.933041 0.610915 0.850840 14 1 0 -4.157098 1.666632 0.814292 15 1 0 -4.704130 0.033823 1.338002 16 6 0 -2.590461 -1.384872 0.431199 17 1 0 -3.367946 -1.963416 0.929552 18 6 0 -0.590784 0.154476 -0.854248 19 1 0 0.180041 0.752333 -1.345500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8971654 0.3672338 0.3336509 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 309.9825062078 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002525 0.000343 -0.000048 Ang= -0.29 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) = -0.140628054675E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9996 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 0.000012926 0.000054245 0.000057596 2 6 -0.000065026 0.000017194 -0.000013148 3 6 0.000095825 -0.000114456 -0.000035583 4 1 0.000026749 0.000008847 -0.000015421 5 1 0.000007457 -0.000004011 0.000003922 6 16 0.000011957 -0.000052134 0.000149832 7 8 0.000081250 0.000018074 -0.000252078 8 8 -0.000012955 -0.000048394 0.000059502 9 6 -0.000051747 -0.000034078 -0.000036662 10 6 0.000003674 -0.000007499 0.000029593 11 1 -0.000002368 -0.000000264 0.000002253 12 1 0.000000165 0.000000444 -0.000001013 13 6 0.000034884 0.000011921 -0.000036006 14 1 0.000003373 0.000002856 -0.000002468 15 1 0.000000218 0.000000125 0.000004452 16 6 -0.000116109 0.000010631 0.000040587 17 1 -0.000021155 -0.000011477 0.000030541 18 6 -0.000007870 0.000148727 -0.000024594 19 1 -0.000001249 -0.000000748 0.000038696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252078 RMS 0.000057355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377040 RMS 0.000057690 Search for a saddle point. Step number 59 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 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00248 0.00030 0.00103 0.00692 0.00824 Eigenvalues --- 0.00908 0.01425 0.01668 0.01833 0.01944 Eigenvalues --- 0.01987 0.02151 0.02334 0.02498 0.02857 Eigenvalues --- 0.03723 0.04413 0.04470 0.07025 0.07366 Eigenvalues --- 0.08541 0.08613 0.10197 0.10631 0.10736 Eigenvalues --- 0.10834 0.11117 0.11682 0.14825 0.14906 Eigenvalues --- 0.15893 0.17614 0.23450 0.26111 0.26459 Eigenvalues --- 0.26885 0.26953 0.27177 0.27961 0.27971 Eigenvalues --- 0.28124 0.36794 0.37842 0.38928 0.43325 Eigenvalues --- 0.50147 0.54864 0.61292 0.69536 0.75355 Eigenvalues --- 0.76809 Eigenvectors required to have negative eigenvalues: R11 A11 A24 A28 D36 1 0.62548 -0.47504 0.25856 -0.23838 -0.22300 D39 D11 D13 D12 D28 1 -0.20923 -0.13404 -0.12625 -0.11988 -0.11796 RFO step: Lambda0=1.830227914D-07 Lambda=-3.78620188D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02772569 RMS(Int)= 0.00016130 Iteration 2 RMS(Cart)= 0.00029635 RMS(Int)= 0.00001937 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75502 -0.00005 0.00000 -0.00014 -0.00013 2.75488 R2 2.06092 0.00001 0.00000 0.00005 0.00005 2.06097 R3 2.54476 0.00003 0.00000 0.00002 0.00003 2.54479 R4 2.81160 0.00000 0.00000 -0.00009 -0.00009 2.81150 R5 2.53913 -0.00002 0.00000 0.00004 0.00004 2.53918 R6 2.78461 0.00003 0.00000 0.00004 0.00004 2.78465 R7 2.05692 0.00001 0.00000 0.00001 0.00001 2.05693 R8 2.54516 0.00013 0.00000 0.00030 0.00030 2.54547 R9 2.65350 0.00019 0.00000 0.00000 0.00000 2.65350 R10 2.65751 0.00007 0.00000 -0.00015 -0.00015 2.65736 R11 10.07625 0.00009 0.00000 0.02779 0.02779 10.10403 R12 2.53910 -0.00003 0.00000 0.00004 0.00004 2.53914 R13 2.78314 0.00003 0.00000 -0.00014 -0.00014 2.78299 R14 2.04039 0.00000 0.00000 0.00001 0.00001 2.04040 R15 2.04015 0.00000 0.00000 -0.00002 -0.00002 2.04013 R16 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 R17 2.03963 0.00000 0.00000 0.00001 0.00001 2.03964 R18 2.05933 0.00002 0.00000 0.00004 0.00004 2.05937 R19 2.06399 -0.00003 0.00000 -0.00001 -0.00001 2.06397 A1 2.05782 0.00000 0.00000 0.00039 0.00040 2.05822 A2 2.10672 0.00000 0.00000 -0.00034 -0.00035 2.10637 A3 2.11864 0.00000 0.00000 -0.00005 -0.00005 2.11859 A4 2.14220 0.00000 0.00000 0.00018 0.00019 2.14240 A5 2.04510 -0.00002 0.00000 -0.00008 -0.00011 2.04498 A6 2.09588 0.00002 0.00000 -0.00010 -0.00009 2.09580 A7 2.04833 0.00000 0.00000 0.00011 0.00012 2.04845 A8 2.10569 0.00000 0.00000 -0.00006 -0.00006 2.10563 A9 2.12917 0.00001 0.00000 -0.00006 -0.00005 2.12911 A10 2.41795 0.00004 0.00000 0.00210 0.00210 2.42005 A11 0.45026 0.00038 0.00000 -0.01102 -0.01102 0.43923 A12 2.14208 -0.00002 0.00000 0.00029 0.00031 2.14239 A13 2.04403 0.00002 0.00000 -0.00027 -0.00031 2.04371 A14 2.09708 0.00000 0.00000 -0.00002 0.00000 2.09707 A15 2.15952 0.00000 0.00000 0.00002 0.00002 2.15954 A16 2.15181 0.00000 0.00000 0.00002 0.00002 2.15184 A17 1.97185 0.00000 0.00000 -0.00004 -0.00004 1.97181 A18 2.15841 0.00000 0.00000 0.00006 0.00006 2.15847 A19 2.15359 0.00000 0.00000 -0.00003 -0.00003 2.15356 A20 1.97118 0.00000 0.00000 -0.00003 -0.00003 1.97115 A21 2.13207 0.00000 0.00000 0.00011 0.00009 2.13216 A22 2.03011 0.00000 0.00000 0.00002 0.00003 2.03014 A23 2.12100 0.00000 0.00000 -0.00014 -0.00013 2.12087 A24 1.54589 0.00002 0.00000 -0.01100 -0.01098 1.53490 A25 2.13274 0.00001 0.00000 0.00053 0.00050 2.13324 A26 2.11046 -0.00001 0.00000 -0.00093 -0.00098 2.10948 A27 2.20764 0.00007 0.00000 0.01907 0.01905 2.22669 A28 0.95325 -0.00007 0.00000 -0.00594 -0.00586 0.94739 A29 2.03998 0.00001 0.00000 0.00041 0.00048 2.04046 D1 -0.00590 0.00001 0.00000 0.00614 0.00614 0.00024 D2 3.13710 0.00003 0.00000 0.00638 0.00637 -3.13971 D3 3.13977 -0.00002 0.00000 0.00526 0.00526 -3.13815 D4 -0.00042 0.00000 0.00000 0.00550 0.00550 0.00508 D5 2.32806 0.00012 0.00000 0.01706 0.01705 2.34511 D6 -0.00043 0.00001 0.00000 0.00109 0.00109 0.00066 D7 3.13724 0.00005 0.00000 0.00045 0.00045 3.13768 D8 -0.80931 0.00009 0.00000 0.01615 0.01614 -0.79317 D9 -3.13780 -0.00002 0.00000 0.00018 0.00018 -3.13762 D10 -0.00013 0.00002 0.00000 -0.00046 -0.00046 -0.00060 D11 0.01200 -0.00004 0.00000 0.02097 0.02097 0.03297 D12 -3.13050 -0.00002 0.00000 0.01936 0.01936 -3.11114 D13 -3.13281 -0.00005 0.00000 0.01954 0.01953 -3.11327 D14 0.00787 -0.00003 0.00000 0.01793 0.01793 0.02580 D15 0.00072 -0.00001 0.00000 0.00044 0.00044 0.00116 D16 3.14005 -0.00001 0.00000 0.00006 0.00006 3.14011 D17 -3.13756 0.00000 0.00000 0.00191 0.00191 -3.13565 D18 0.00176 0.00000 0.00000 0.00153 0.00154 0.00330 D19 -0.00913 0.00004 0.00000 -0.01245 -0.01245 -0.02158 D20 3.13622 0.00003 0.00000 -0.01129 -0.01129 3.12493 D21 3.12934 0.00003 0.00000 -0.01384 -0.01384 3.11550 D22 -0.00850 0.00002 0.00000 -0.01268 -0.01268 -0.02118 D23 0.00540 -0.00002 0.00000 0.00061 0.00061 0.00601 D24 -3.14014 -0.00001 0.00000 -0.00061 -0.00061 -3.14075 D25 -3.13472 -0.00001 0.00000 0.00086 0.00086 -3.13386 D26 0.00292 0.00000 0.00000 -0.00036 -0.00036 0.00256 D27 1.21047 0.00007 0.00000 0.01258 0.01258 1.22306 D28 0.17863 -0.00001 0.00000 0.00648 0.00655 0.18518 D29 2.44982 0.00006 0.00000 0.00806 0.00806 2.45788 D30 -2.09732 -0.00002 0.00000 -0.00651 -0.00658 -2.10390 D31 -0.00075 0.00001 0.00000 0.00042 0.00042 -0.00033 D32 -3.13792 0.00001 0.00000 0.00006 0.00006 -3.13786 D33 -3.14140 -0.00001 0.00000 0.00208 0.00208 -3.13933 D34 0.00461 -0.00001 0.00000 0.00172 0.00172 0.00633 D35 -0.00348 0.00001 0.00000 -0.01291 -0.01290 -0.01639 D36 -2.01779 -0.00010 0.00000 -0.01559 -0.01563 -2.03342 D37 -3.14130 -0.00003 0.00000 -0.01229 -0.01228 3.12960 D38 3.13722 0.00003 0.00000 -0.01447 -0.01447 3.12275 D39 1.12292 -0.00008 0.00000 -0.01716 -0.01719 1.10573 D40 -0.00060 -0.00001 0.00000 -0.01385 -0.01384 -0.01444 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.099928 0.001800 NO RMS Displacement 0.027861 0.001200 NO Predicted change in Energy=-1.816864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381012 -0.901261 1.039826 2 6 0 -1.805927 0.961412 0.937031 3 6 0 0.187571 0.081369 2.099196 4 1 0 1.223206 -1.588539 1.128192 5 1 0 0.898176 0.074715 2.923690 6 16 0 3.166366 -1.321277 -1.939275 7 8 0 3.843925 -1.323063 -3.169157 8 8 0 2.259350 -2.130655 -1.232399 9 6 0 -1.596138 -0.027939 -0.154148 10 6 0 -2.392877 -0.099261 -1.233744 11 1 0 -3.241624 0.548044 -1.396379 12 1 0 -2.250752 -0.815612 -2.028826 13 6 0 -2.829125 1.832332 0.941768 14 1 0 -3.575137 1.883808 0.162735 15 1 0 -2.991875 2.553266 1.728356 16 6 0 -0.836157 0.955224 2.046500 17 1 0 -0.993656 1.696088 2.830028 18 6 0 -0.456349 -0.949886 -0.013700 19 1 0 -0.312013 -1.682485 -0.810810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874512 0.000000 3 C 1.457822 2.469644 0.000000 4 H 1.090619 3.964144 2.191798 0.000000 5 H 2.183788 3.470622 1.088482 2.468982 0.000000 6 S 4.099958 6.181222 5.210556 3.640969 5.544539 7 O 5.466738 7.348498 6.564823 5.040422 6.910428 8 O 3.194146 5.549214 4.503869 2.634364 4.897910 9 C 2.469289 1.487782 2.875957 3.468223 3.962982 10 C 3.675158 2.486323 4.218985 4.568671 5.305239 11 H 4.599900 2.770722 4.918965 5.556362 6.002081 12 H 4.043531 3.485970 4.877557 4.757370 5.935979 13 C 4.217479 1.343674 3.675047 5.306458 4.572746 14 H 4.917013 2.140199 4.599635 6.001116 5.559336 15 H 4.876904 2.136976 4.044338 5.939836 4.764927 16 C 2.437504 1.473572 1.347003 3.399263 2.133698 17 H 3.441040 2.187001 2.129960 4.312713 2.493321 18 C 1.346646 2.525532 2.437714 2.129014 3.393052 19 H 2.124959 3.503843 3.439317 2.474966 4.301023 6 7 8 9 10 6 S 0.000000 7 O 1.404172 0.000000 8 O 1.406217 2.629471 0.000000 9 C 5.247938 6.353103 4.522038 0.000000 10 C 5.735529 6.643885 5.076394 1.343655 0.000000 11 H 6.697122 7.539814 6.120706 2.140682 1.079734 12 H 5.441405 6.221169 4.764940 2.136204 1.079590 13 C 7.361493 8.449013 6.806236 2.486342 2.941805 14 H 7.754926 8.742311 7.218279 2.769770 2.698232 15 H 8.147855 9.259574 7.634169 3.486333 4.021036 16 C 6.090078 7.368638 5.464063 2.527257 3.780915 17 H 7.011172 8.276937 6.459823 3.498651 4.657826 18 C 4.119447 5.346824 3.202259 1.472696 2.441765 19 H 3.674647 4.791952 2.643956 2.194927 2.648673 11 12 13 14 15 11 H 0.000000 12 H 1.800382 0.000000 13 C 2.699349 4.021263 0.000000 14 H 2.079984 3.720726 1.079850 0.000000 15 H 3.721190 5.100492 1.079330 1.799871 0.000000 16 C 4.219654 4.663177 2.441654 3.451500 2.702235 17 H 4.922792 5.612253 2.636861 3.716683 2.437481 18 C 3.451573 2.701601 3.779381 4.217557 4.662158 19 H 3.728374 2.448212 4.664903 4.930944 5.618772 16 17 18 19 16 C 0.000000 17 H 1.089772 0.000000 18 C 2.831628 3.921309 0.000000 19 H 3.923831 5.013491 1.092208 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 -0.454598 -1.166001 -0.723522 2 6 0 -2.831354 0.059846 0.330589 3 6 0 -1.484549 -1.969779 -0.076694 4 1 0 0.425984 -1.679727 -1.110964 5 1 0 -1.316601 -3.043501 -0.015797 6 16 0 3.348510 -0.068898 0.345308 7 8 0 4.480236 0.629649 0.795780 8 8 0 2.588718 -0.201966 -0.830470 9 6 0 -1.770585 0.882297 -0.311159 10 6 0 -1.854709 2.218669 -0.422704 11 1 0 -2.689779 2.799221 -0.060155 12 1 0 -1.091984 2.823527 -0.889513 13 6 0 -3.968657 0.588244 0.813077 14 1 0 -4.203285 1.641563 0.773789 15 1 0 -4.745340 0.001365 1.279222 16 6 0 -2.595635 -1.392036 0.419409 17 1 0 -3.374083 -1.979016 0.906315 18 6 0 -0.591955 0.169229 -0.831924 19 1 0 0.179540 0.774659 -1.312724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9246267 0.3644258 0.3308863 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 309.8229397815 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004866 0.000144 -0.000574 Ang= -0.56 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) = -0.140649151725E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9996 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 -0.000058431 0.000082354 0.000084653 2 6 -0.000079123 0.000056053 0.000019370 3 6 -0.000019892 0.000030933 -0.000007355 4 1 0.000018852 0.000022426 -0.000010897 5 1 -0.000007012 -0.000001703 -0.000002946 6 16 0.000084483 -0.000011774 0.000070287 7 8 -0.000003157 -0.000025609 -0.000137613 8 8 0.000001127 -0.000020087 0.000024475 9 6 -0.000046142 -0.000031362 -0.000072065 10 6 -0.000001386 0.000013729 0.000076626 11 1 0.000007626 0.000000354 0.000009133 12 1 0.000004280 -0.000001223 0.000001025 13 6 0.000054398 -0.000016733 -0.000058266 14 1 0.000008915 -0.000006580 -0.000000716 15 1 0.000001768 0.000000064 0.000003277 16 6 0.000016776 -0.000095178 0.000069624 17 1 -0.000016383 -0.000018844 0.000013741 18 6 0.000092346 0.000025609 -0.000060395 19 1 -0.000059045 -0.000002430 -0.000021956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137613 RMS 0.000045018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373929 RMS 0.000054288 Search for a saddle point. Step number 60 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 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00242 0.00030 0.00099 0.00690 0.00790 Eigenvalues --- 0.00907 0.01411 0.01667 0.01832 0.01944 Eigenvalues --- 0.01986 0.02150 0.02333 0.02497 0.02854 Eigenvalues --- 0.03717 0.04413 0.04470 0.07017 0.07333 Eigenvalues --- 0.08541 0.08613 0.10196 0.10631 0.10734 Eigenvalues --- 0.10833 0.11116 0.11618 0.14827 0.14897 Eigenvalues --- 0.15874 0.17607 0.23377 0.26108 0.26458 Eigenvalues --- 0.26885 0.26952 0.27170 0.27962 0.27971 Eigenvalues --- 0.28124 0.36783 0.37834 0.38923 0.43305 Eigenvalues --- 0.50141 0.54853 0.61272 0.69520 0.75353 Eigenvalues --- 0.76807 Eigenvectors required to have negative eigenvalues: R11 A11 A24 A28 D36 1 0.60462 -0.46501 0.26559 -0.23418 -0.21024 D39 D11 D13 D12 D14 1 -0.19507 -0.15594 -0.14642 -0.14034 -0.13082 RFO step: Lambda0=6.968301661D-08 Lambda=-2.05597787D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01250363 RMS(Int)= 0.00003381 Iteration 2 RMS(Cart)= 0.00006110 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75488 0.00000 0.00000 0.00014 0.00015 2.75503 R2 2.06097 0.00000 0.00000 0.00004 0.00004 2.06102 R3 2.54479 0.00005 0.00000 -0.00003 -0.00003 2.54476 R4 2.81150 0.00000 0.00000 0.00016 0.00015 2.81165 R5 2.53918 -0.00006 0.00000 -0.00012 -0.00012 2.53906 R6 2.78465 0.00002 0.00000 -0.00001 -0.00001 2.78464 R7 2.05693 -0.00001 0.00000 -0.00003 -0.00003 2.05690 R8 2.54547 -0.00006 0.00000 -0.00030 -0.00030 2.54517 R9 2.65350 0.00004 0.00000 -0.00036 -0.00036 2.65314 R10 2.65736 0.00002 0.00000 -0.00019 -0.00019 2.65718 R11 10.10403 0.00010 0.00000 0.01401 0.01401 10.11804 R12 2.53914 -0.00008 0.00000 -0.00012 -0.00012 2.53902 R13 2.78299 0.00003 0.00000 0.00021 0.00021 2.78320 R14 2.04040 -0.00001 0.00000 -0.00002 -0.00002 2.04038 R15 2.04013 0.00000 0.00000 -0.00002 -0.00002 2.04011 R16 2.04062 -0.00001 0.00000 -0.00001 -0.00001 2.04061 R17 2.03964 0.00000 0.00000 0.00001 0.00001 2.03965 R18 2.05937 0.00000 0.00000 -0.00006 -0.00006 2.05931 R19 2.06397 0.00001 0.00000 -0.00009 -0.00009 2.06388 A1 2.05822 -0.00003 0.00000 -0.00031 -0.00031 2.05791 A2 2.10637 0.00004 0.00000 0.00038 0.00038 2.10675 A3 2.11859 -0.00002 0.00000 -0.00007 -0.00007 2.11852 A4 2.14240 -0.00005 0.00000 -0.00034 -0.00033 2.14206 A5 2.04498 0.00000 0.00000 0.00001 0.00001 2.04499 A6 2.09580 0.00005 0.00000 0.00032 0.00033 2.09612 A7 2.04845 0.00000 0.00000 -0.00012 -0.00012 2.04833 A8 2.10563 0.00001 0.00000 0.00007 0.00007 2.10569 A9 2.12911 -0.00001 0.00000 0.00005 0.00005 2.12916 A10 2.42005 0.00001 0.00000 0.00131 0.00131 2.42136 A11 0.43923 0.00037 0.00000 -0.00550 -0.00550 0.43374 A12 2.14239 -0.00007 0.00000 -0.00041 -0.00041 2.14198 A13 2.04371 0.00003 0.00000 0.00018 0.00017 2.04389 A14 2.09707 0.00003 0.00000 0.00023 0.00024 2.09731 A15 2.15954 -0.00001 0.00000 -0.00009 -0.00009 2.15945 A16 2.15184 0.00000 0.00000 0.00004 0.00004 2.15188 A17 1.97181 0.00001 0.00000 0.00005 0.00005 1.97185 A18 2.15847 -0.00001 0.00000 -0.00008 -0.00008 2.15839 A19 2.15356 0.00000 0.00000 0.00001 0.00001 2.15356 A20 1.97115 0.00001 0.00000 0.00007 0.00007 1.97123 A21 2.13216 -0.00001 0.00000 -0.00021 -0.00022 2.13195 A22 2.03014 0.00001 0.00000 0.00001 0.00002 2.03016 A23 2.12087 0.00001 0.00000 0.00020 0.00020 2.12107 A24 1.53490 0.00009 0.00000 -0.00130 -0.00130 1.53361 A25 2.13324 -0.00008 0.00000 -0.00061 -0.00062 2.13262 A26 2.10948 0.00008 0.00000 0.00127 0.00126 2.11074 A27 2.22669 0.00005 0.00000 0.00691 0.00691 2.23360 A28 0.94739 -0.00005 0.00000 -0.00393 -0.00391 0.94348 A29 2.04046 0.00000 0.00000 -0.00066 -0.00064 2.03982 D1 0.00024 0.00001 0.00000 0.00282 0.00282 0.00306 D2 -3.13971 0.00002 0.00000 0.00313 0.00313 -3.13659 D3 -3.13815 -0.00001 0.00000 0.00269 0.00269 -3.13546 D4 0.00508 0.00000 0.00000 0.00300 0.00299 0.00807 D5 2.34511 0.00009 0.00000 0.00789 0.00788 2.35299 D6 0.00066 0.00000 0.00000 0.00027 0.00027 0.00093 D7 3.13768 0.00005 0.00000 0.00072 0.00072 3.13840 D8 -0.79317 0.00007 0.00000 0.00775 0.00774 -0.78542 D9 -3.13762 -0.00002 0.00000 0.00013 0.00013 -3.13749 D10 -0.00060 0.00003 0.00000 0.00058 0.00058 -0.00002 D11 0.03297 -0.00004 0.00000 0.00966 0.00966 0.04263 D12 -3.11114 -0.00002 0.00000 0.00913 0.00913 -3.10202 D13 -3.11327 -0.00005 0.00000 0.00899 0.00898 -3.10429 D14 0.02580 -0.00003 0.00000 0.00845 0.00845 0.03425 D15 0.00116 -0.00001 0.00000 0.00042 0.00042 0.00158 D16 3.14011 -0.00001 0.00000 0.00015 0.00015 3.14025 D17 -3.13565 0.00000 0.00000 0.00111 0.00111 -3.13453 D18 0.00330 0.00000 0.00000 0.00084 0.00084 0.00414 D19 -0.02158 0.00004 0.00000 -0.00570 -0.00570 -0.02727 D20 3.12493 0.00003 0.00000 -0.00546 -0.00546 3.11948 D21 3.11550 0.00003 0.00000 -0.00636 -0.00636 3.10914 D22 -0.02118 0.00002 0.00000 -0.00611 -0.00611 -0.02730 D23 0.00601 -0.00002 0.00000 -0.00007 -0.00007 0.00594 D24 -3.14075 -0.00001 0.00000 -0.00033 -0.00033 -3.14108 D25 -3.13386 -0.00001 0.00000 0.00025 0.00025 -3.13362 D26 0.00256 0.00001 0.00000 -0.00001 -0.00001 0.00255 D27 1.22306 0.00004 0.00000 0.01327 0.01327 1.23633 D28 0.18518 0.00001 0.00000 -0.00354 -0.00354 0.18164 D29 2.45788 0.00002 0.00000 -0.00149 -0.00148 2.45640 D30 -2.10390 -0.00005 0.00000 -0.00926 -0.00928 -2.11318 D31 -0.00033 0.00001 0.00000 0.00045 0.00045 0.00012 D32 -3.13786 0.00001 0.00000 0.00021 0.00021 -3.13765 D33 -3.13933 -0.00001 0.00000 0.00100 0.00100 -3.13833 D34 0.00633 -0.00001 0.00000 0.00076 0.00076 0.00709 D35 -0.01639 0.00001 0.00000 -0.00603 -0.00603 -0.02242 D36 -2.03342 -0.00009 0.00000 -0.01056 -0.01057 -2.04398 D37 3.12960 -0.00003 0.00000 -0.00647 -0.00646 3.12314 D38 3.12275 0.00003 0.00000 -0.00655 -0.00655 3.11620 D39 1.10573 -0.00007 0.00000 -0.01108 -0.01109 1.09464 D40 -0.01444 -0.00001 0.00000 -0.00699 -0.00698 -0.02143 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.051037 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-9.943503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383685 -0.893542 1.036662 2 6 0 -1.810224 0.960789 0.940330 3 6 0 0.189524 0.088246 2.096787 4 1 0 1.227068 -1.579487 1.124333 5 1 0 0.902350 0.083853 2.919356 6 16 0 3.168592 -1.336378 -1.944580 7 8 0 3.853644 -1.350070 -3.170008 8 8 0 2.264548 -2.142185 -1.230057 9 6 0 -1.595322 -0.022643 -0.155306 10 6 0 -2.388659 -0.089164 -1.237631 11 1 0 -3.237507 0.558198 -1.399442 12 1 0 -2.243326 -0.801114 -2.036064 13 6 0 -2.840959 1.822623 0.951151 14 1 0 -3.589816 1.870023 0.174599 15 1 0 -3.007680 2.539365 1.740740 16 6 0 -0.837478 0.958188 2.047199 17 1 0 -0.995840 1.698165 2.831347 18 6 0 -0.454159 -0.943301 -0.016404 19 1 0 -0.310468 -1.675290 -0.814126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874206 0.000000 3 C 1.457900 2.469355 0.000000 4 H 1.090643 3.963836 2.191688 0.000000 5 H 2.183770 3.470392 1.088467 2.468653 0.000000 6 S 4.103610 6.195828 5.218913 3.639622 5.550747 7 O 5.472213 7.369827 6.575231 5.039137 6.917126 8 O 3.199183 5.562624 4.510925 2.633657 4.901883 9 C 2.468951 1.487863 2.875742 3.468014 3.962733 10 C 3.674959 2.486061 4.218631 4.568744 5.304830 11 H 4.599476 2.770153 4.918233 5.556218 6.001286 12 H 4.043683 3.485800 4.877518 4.757900 5.935877 13 C 4.217013 1.343611 3.674830 5.305958 4.572693 14 H 4.916214 2.140094 4.599234 6.000291 5.559106 15 H 4.876672 2.136928 4.044362 5.939528 4.765187 16 C 2.437484 1.473567 1.346845 3.399092 2.133570 17 H 3.441065 2.186982 2.129907 4.312565 2.493366 18 C 1.346629 2.525828 2.438031 2.128977 3.393207 19 H 2.125652 3.503754 3.439981 2.476049 4.301674 6 7 8 9 10 6 S 0.000000 7 O 1.403979 0.000000 8 O 1.406117 2.629845 0.000000 9 C 5.255690 6.367238 4.532785 0.000000 10 C 5.739195 6.655096 5.085989 1.343591 0.000000 11 H 6.702589 7.553861 6.131343 2.140566 1.079723 12 H 5.439093 6.225771 4.771692 2.136160 1.079578 13 C 7.381006 8.477479 6.822285 2.486134 2.941134 14 H 7.774832 8.772713 7.234946 2.769301 2.697329 15 H 8.170025 9.290905 7.651074 3.486205 4.020329 16 C 6.103108 7.386063 5.474969 2.527327 3.780637 17 H 7.025697 8.296113 6.470967 3.498664 4.657367 18 C 4.122706 5.354237 3.209618 1.472805 2.441973 19 H 3.673779 4.795392 2.649848 2.194569 2.648401 11 12 13 14 15 11 H 0.000000 12 H 1.800392 0.000000 13 C 2.698389 4.020524 0.000000 14 H 2.079089 3.719548 1.079846 0.000000 15 H 3.720025 5.099734 1.079336 1.799917 0.000000 16 C 4.218941 4.663109 2.441825 3.451585 2.702557 17 H 4.921805 5.611979 2.637251 3.717063 2.438143 18 C 3.451711 2.701917 3.779327 4.217062 4.662294 19 H 3.728085 2.448112 4.664223 4.929599 5.618328 16 17 18 19 16 C 0.000000 17 H 1.089740 0.000000 18 C 2.832146 3.921791 0.000000 19 H 3.924299 5.013921 1.092161 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 -0.455134 -1.163651 -0.714438 2 6 0 -2.839684 0.058834 0.325037 3 6 0 -1.487135 -1.968612 -0.072189 4 1 0 0.427060 -1.676862 -1.098950 5 1 0 -1.317500 -3.041938 -0.009306 6 16 0 3.354857 -0.066125 0.343404 7 8 0 4.493849 0.624043 0.787839 8 8 0 2.594966 -0.205543 -0.831456 9 6 0 -1.773507 0.883333 -0.305206 10 6 0 -1.855138 2.220426 -0.408922 11 1 0 -2.691485 2.799820 -0.047496 12 1 0 -1.088867 2.827133 -0.867425 13 6 0 -3.983540 0.585291 0.793789 14 1 0 -4.219986 1.638037 0.750347 15 1 0 -4.764280 -0.002740 1.251643 16 6 0 -2.601922 -1.392511 0.417044 17 1 0 -3.382096 -1.980257 0.900175 18 6 0 -0.592405 0.171598 -0.822494 19 1 0 0.179709 0.778564 -1.300247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9358578 0.3630052 0.3294388 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 309.7161336148 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000416 0.000082 0.000067 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140662347611E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 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 0.000012009 0.000023778 0.000045364 2 6 -0.000033175 -0.000016309 -0.000026974 3 6 0.000096076 -0.000114584 -0.000034456 4 1 0.000027150 0.000007100 -0.000017718 5 1 0.000006430 -0.000005815 0.000006871 6 16 0.000056639 0.000031133 0.000179358 7 8 0.000045892 -0.000046307 -0.000243279 8 8 -0.000027831 -0.000024950 0.000032613 9 6 -0.000013084 -0.000011090 0.000000507 10 6 -0.000008970 -0.000022365 0.000003368 11 1 -0.000005395 -0.000000056 -0.000001996 12 1 0.000000100 0.000000760 -0.000002618 13 6 0.000022007 0.000035389 -0.000014039 14 1 -0.000000938 0.000005937 -0.000004098 15 1 -0.000001692 0.000000740 0.000002520 16 6 -0.000110507 0.000022571 0.000017259 17 1 -0.000020557 -0.000008483 0.000030122 18 6 -0.000066255 0.000131293 -0.000007978 19 1 0.000022101 -0.000008742 0.000035175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243279 RMS 0.000055046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350463 RMS 0.000051182 Search for a saddle point. Step number 61 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 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00235 0.00028 0.00101 0.00693 0.00765 Eigenvalues --- 0.00907 0.01405 0.01667 0.01831 0.01943 Eigenvalues --- 0.01986 0.02148 0.02333 0.02491 0.02853 Eigenvalues --- 0.03704 0.04413 0.04470 0.07008 0.07326 Eigenvalues --- 0.08541 0.08613 0.10195 0.10631 0.10733 Eigenvalues --- 0.10833 0.11115 0.11597 0.14828 0.14892 Eigenvalues --- 0.15865 0.17603 0.23270 0.26107 0.26456 Eigenvalues --- 0.26885 0.26952 0.27167 0.27962 0.27971 Eigenvalues --- 0.28124 0.36778 0.37830 0.38921 0.43291 Eigenvalues --- 0.50135 0.54842 0.61264 0.69510 0.75352 Eigenvalues --- 0.76806 Eigenvectors required to have negative eigenvalues: R11 A11 A24 D11 A28 1 0.53296 -0.42742 0.28149 -0.21367 -0.21117 D13 D12 D14 D40 A27 1 -0.20016 -0.19405 -0.18053 0.15795 -0.15734 RFO step: Lambda0=2.155964638D-07 Lambda=-3.04178587D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02541853 RMS(Int)= 0.00014814 Iteration 2 RMS(Cart)= 0.00027181 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75503 -0.00006 0.00000 -0.00015 -0.00015 2.75488 R2 2.06102 0.00002 0.00000 0.00002 0.00002 2.06103 R3 2.54476 0.00002 0.00000 -0.00002 -0.00002 2.54474 R4 2.81165 -0.00001 0.00000 -0.00010 -0.00010 2.81155 R5 2.53906 0.00001 0.00000 0.00002 0.00002 2.53907 R6 2.78464 0.00002 0.00000 0.00011 0.00010 2.78474 R7 2.05690 0.00001 0.00000 0.00003 0.00003 2.05694 R8 2.54517 0.00013 0.00000 0.00042 0.00042 2.54558 R9 2.65314 0.00017 0.00000 0.00021 0.00021 2.65334 R10 2.65718 0.00005 0.00000 -0.00010 -0.00010 2.65708 R11 10.11804 0.00008 0.00000 0.04510 0.04510 10.16315 R12 2.53902 0.00001 0.00000 0.00002 0.00002 2.53904 R13 2.78320 0.00001 0.00000 -0.00021 -0.00021 2.78299 R14 2.04038 0.00000 0.00000 0.00001 0.00001 2.04039 R15 2.04011 0.00000 0.00000 -0.00002 -0.00002 2.04008 R16 2.04061 0.00000 0.00000 -0.00001 -0.00001 2.04061 R17 2.03965 0.00000 0.00000 0.00002 0.00002 2.03967 R18 2.05931 0.00002 0.00000 0.00004 0.00004 2.05935 R19 2.06388 -0.00002 0.00000 -0.00004 -0.00004 2.06384 A1 2.05791 0.00001 0.00000 0.00039 0.00039 2.05830 A2 2.10675 0.00000 0.00000 -0.00054 -0.00053 2.10622 A3 2.11852 0.00000 0.00000 0.00015 0.00015 2.11867 A4 2.14206 0.00002 0.00000 0.00019 0.00020 2.14226 A5 2.04499 -0.00002 0.00000 -0.00018 -0.00020 2.04479 A6 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A7 2.04833 0.00000 0.00000 0.00010 0.00010 2.04843 A8 2.10569 -0.00001 0.00000 -0.00006 -0.00006 2.10563 A9 2.12916 0.00001 0.00000 -0.00005 -0.00005 2.12912 A10 2.42136 0.00002 0.00000 0.00203 0.00203 2.42339 A11 0.43374 0.00035 0.00000 -0.01551 -0.01551 0.41823 A12 2.14198 0.00001 0.00000 0.00033 0.00033 2.14231 A13 2.04389 0.00001 0.00000 -0.00047 -0.00048 2.04341 A14 2.09731 -0.00002 0.00000 0.00014 0.00014 2.09746 A15 2.15945 0.00000 0.00000 0.00001 0.00001 2.15945 A16 2.15188 0.00000 0.00000 0.00002 0.00002 2.15190 A17 1.97185 0.00000 0.00000 -0.00003 -0.00003 1.97183 A18 2.15839 0.00000 0.00000 0.00007 0.00007 2.15846 A19 2.15356 0.00000 0.00000 -0.00005 -0.00005 2.15351 A20 1.97123 0.00000 0.00000 -0.00002 -0.00002 1.97121 A21 2.13195 0.00000 0.00000 0.00011 0.00010 2.13204 A22 2.03016 0.00000 0.00000 0.00003 0.00003 2.03019 A23 2.12107 0.00000 0.00000 -0.00014 -0.00013 2.12093 A24 1.53361 0.00001 0.00000 -0.00694 -0.00695 1.52666 A25 2.13262 0.00003 0.00000 0.00076 0.00072 2.13335 A26 2.11074 -0.00004 0.00000 -0.00138 -0.00144 2.10930 A27 2.23360 0.00004 0.00000 0.01773 0.01770 2.25131 A28 0.94348 -0.00006 0.00000 -0.00999 -0.00989 0.93359 A29 2.03982 0.00002 0.00000 0.00062 0.00072 2.04053 D1 0.00306 0.00000 0.00000 0.00436 0.00435 0.00742 D2 -3.13659 0.00001 0.00000 0.00465 0.00464 -3.13195 D3 -3.13546 -0.00002 0.00000 0.00341 0.00341 -3.13205 D4 0.00807 -0.00001 0.00000 0.00370 0.00370 0.01177 D5 2.35299 0.00008 0.00000 0.01983 0.01979 2.37279 D6 0.00093 0.00001 0.00000 0.00202 0.00202 0.00295 D7 3.13840 0.00004 0.00000 0.00125 0.00125 3.13965 D8 -0.78542 0.00006 0.00000 0.01885 0.01882 -0.76661 D9 -3.13749 -0.00001 0.00000 0.00104 0.00104 -3.13645 D10 -0.00002 0.00002 0.00000 0.00027 0.00028 0.00026 D11 0.04263 -0.00004 0.00000 0.01596 0.01595 0.05858 D12 -3.10202 -0.00002 0.00000 0.01439 0.01438 -3.08763 D13 -3.10429 -0.00004 0.00000 0.01516 0.01515 -3.08914 D14 0.03425 -0.00003 0.00000 0.01360 0.01359 0.04784 D15 0.00158 -0.00001 0.00000 0.00050 0.00049 0.00208 D16 3.14025 -0.00001 0.00000 0.00019 0.00019 3.14045 D17 -3.13453 0.00000 0.00000 0.00131 0.00132 -3.13322 D18 0.00414 0.00000 0.00000 0.00101 0.00101 0.00515 D19 -0.02727 0.00004 0.00000 -0.00876 -0.00875 -0.03603 D20 3.11948 0.00003 0.00000 -0.00786 -0.00786 3.11162 D21 3.10914 0.00003 0.00000 -0.00953 -0.00953 3.09961 D22 -0.02730 0.00002 0.00000 -0.00863 -0.00863 -0.03593 D23 0.00594 -0.00002 0.00000 -0.00003 -0.00002 0.00592 D24 -3.14108 -0.00001 0.00000 -0.00097 -0.00096 3.14115 D25 -3.13362 -0.00001 0.00000 0.00028 0.00027 -3.13334 D26 0.00255 0.00000 0.00000 -0.00066 -0.00067 0.00189 D27 1.23633 0.00001 0.00000 0.01398 0.01398 1.25030 D28 0.18164 -0.00005 0.00000 -0.00341 -0.00336 0.17828 D29 2.45640 0.00002 0.00000 0.00166 0.00171 2.45812 D30 -2.11318 -0.00002 0.00000 -0.01530 -0.01541 -2.12858 D31 0.00012 0.00001 0.00000 0.00022 0.00022 0.00034 D32 -3.13765 0.00001 0.00000 -0.00003 -0.00003 -3.13768 D33 -3.13833 -0.00001 0.00000 0.00184 0.00183 -3.13649 D34 0.00709 -0.00001 0.00000 0.00158 0.00158 0.00867 D35 -0.02242 0.00001 0.00000 -0.01072 -0.01072 -0.03314 D36 -2.04398 -0.00008 0.00000 -0.01917 -0.01921 -2.06319 D37 3.12314 -0.00002 0.00000 -0.00998 -0.00997 3.11316 D38 3.11620 0.00002 0.00000 -0.01225 -0.01224 3.10396 D39 1.09464 -0.00007 0.00000 -0.02069 -0.02073 1.07390 D40 -0.02143 0.00000 0.00000 -0.01151 -0.01150 -0.03292 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.109345 0.001800 NO RMS Displacement 0.025594 0.001200 NO Predicted change in Energy=-1.438626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390473 -0.876114 1.028701 2 6 0 -1.819962 0.959603 0.947184 3 6 0 0.193473 0.101962 2.091623 4 1 0 1.237493 -1.558060 1.112513 5 1 0 0.910415 0.102079 2.910641 6 16 0 3.178188 -1.370245 -1.953865 7 8 0 3.886962 -1.407933 -3.165346 8 8 0 2.263371 -2.161925 -1.237366 9 6 0 -1.595811 -0.012102 -0.156955 10 6 0 -2.383405 -0.071478 -1.243896 11 1 0 -3.234028 0.574015 -1.403879 12 1 0 -2.231063 -0.775052 -2.048408 13 6 0 -2.864021 1.805011 0.970466 14 1 0 -3.618317 1.846222 0.198845 15 1 0 -3.037222 2.513175 1.766387 16 6 0 -0.841391 0.963252 2.048974 17 1 0 -1.002422 1.699794 2.835837 18 6 0 -0.450339 -0.927786 -0.021893 19 1 0 -0.304417 -1.658139 -0.820678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874461 0.000000 3 C 1.457822 2.469658 0.000000 4 H 1.090651 3.964088 2.191873 0.000000 5 H 2.183781 3.470658 1.088483 2.469070 0.000000 6 S 4.112325 6.231033 5.238501 3.633764 5.565425 7 O 5.486191 7.422069 6.599800 5.034113 6.932358 8 O 3.208756 5.584783 4.526790 2.634200 4.915503 9 C 2.469336 1.487809 2.875874 3.468306 3.962871 10 C 3.675123 2.486248 4.218539 4.568752 5.304672 11 H 4.599709 2.770515 4.918245 5.556300 6.001184 12 H 4.043669 3.485914 4.877231 4.757668 5.935521 13 C 4.217054 1.343620 3.675002 5.305925 4.572813 14 H 4.916316 2.140137 4.599434 6.000235 5.559252 15 H 4.876531 2.136914 4.044394 5.939335 4.765138 16 C 2.437563 1.473620 1.347065 3.399373 2.133756 17 H 3.441104 2.187068 2.130044 4.312851 2.493438 18 C 1.346620 2.525315 2.437586 2.129061 3.392939 19 H 2.124768 3.503539 3.439091 2.474820 4.300806 6 7 8 9 10 6 S 0.000000 7 O 1.404089 0.000000 8 O 1.406064 2.630904 0.000000 9 C 5.278684 6.407773 4.547781 0.000000 10 C 5.755185 6.692950 5.095344 1.343604 0.000000 11 H 6.723030 7.598643 6.142840 2.140586 1.079730 12 H 5.442719 6.251265 4.772959 2.136172 1.079566 13 C 7.425782 8.544221 6.848448 2.486228 2.942040 14 H 7.821272 8.845140 7.261005 2.769565 2.698904 15 H 8.219036 9.361698 7.679543 3.486249 4.021158 16 C 6.133917 7.427582 5.496027 2.527169 3.780405 17 H 7.060020 8.341357 6.493786 3.498500 4.657118 18 C 4.134549 5.378105 3.219424 1.472693 2.441986 19 H 3.673627 4.809130 2.649710 2.194919 2.649301 11 12 13 14 15 11 H 0.000000 12 H 1.800371 0.000000 13 C 2.699957 4.021312 0.000000 14 H 2.082045 3.720980 1.079842 0.000000 15 H 3.721513 5.100489 1.079345 1.799913 0.000000 16 C 4.218816 4.662770 2.441878 3.451656 2.702553 17 H 4.921650 5.611619 2.637467 3.717267 2.438386 18 C 3.451697 2.702048 3.778732 4.216625 4.661558 19 H 3.728975 2.449312 4.664030 4.929696 5.617917 16 17 18 19 16 C 0.000000 17 H 1.089761 0.000000 18 C 2.831508 3.921173 0.000000 19 H 3.923638 5.013286 1.092139 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 -0.455443 -1.156155 -0.697129 2 6 0 -2.858175 0.054830 0.314265 3 6 0 -1.491922 -1.966449 -0.069135 4 1 0 0.431860 -1.665183 -1.075419 5 1 0 -1.318738 -3.039207 -0.005947 6 16 0 3.371696 -0.063302 0.337231 7 8 0 4.529560 0.600552 0.773254 8 8 0 2.602043 -0.192001 -0.832422 9 6 0 -1.782789 0.886075 -0.290840 10 6 0 -1.860605 2.224636 -0.377275 11 1 0 -2.700351 2.800758 -0.018490 12 1 0 -1.087410 2.836010 -0.817562 13 6 0 -4.014609 0.574253 0.759433 14 1 0 -4.255754 1.625801 0.713020 15 1 0 -4.801910 -0.018938 1.199056 16 6 0 -2.615359 -1.395685 0.407000 17 1 0 -3.399385 -1.987685 0.878612 18 6 0 -0.595762 0.179120 -0.800748 19 1 0 0.179709 0.789132 -1.269039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9618088 0.3595765 0.3261385 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 309.4725549107 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002939 -0.000013 0.000035 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) = -0.140674450062E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9996 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 -0.000055010 0.000077353 0.000108008 2 6 -0.000019855 0.000025670 0.000022473 3 6 -0.000062336 0.000092636 0.000009280 4 1 0.000000860 0.000017749 -0.000005361 5 1 -0.000014898 -0.000001324 -0.000000448 6 16 0.000151975 0.000057645 0.000040769 7 8 -0.000094055 -0.000088476 -0.000038335 8 8 -0.000004409 0.000020700 -0.000020201 9 6 -0.000006961 -0.000011028 -0.000014867 10 6 -0.000016915 -0.000008813 0.000048876 11 1 0.000004898 -0.000001861 0.000005931 12 1 0.000004326 0.000000071 0.000001076 13 6 0.000034189 0.000006869 -0.000029521 14 1 0.000005482 -0.000002473 -0.000002346 15 1 -0.000001401 0.000000047 0.000000729 16 6 0.000059368 -0.000125641 0.000040541 17 1 -0.000010729 -0.000014336 0.000006718 18 6 0.000085564 -0.000042950 -0.000107047 19 1 -0.000060094 -0.000001839 -0.000066274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151975 RMS 0.000049159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284586 RMS 0.000046115 Search for a saddle point. Step number 62 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 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00206 0.00024 0.00102 0.00684 0.00750 Eigenvalues --- 0.00906 0.01386 0.01666 0.01830 0.01942 Eigenvalues --- 0.01984 0.02143 0.02328 0.02485 0.02848 Eigenvalues --- 0.03669 0.04412 0.04470 0.06999 0.07297 Eigenvalues --- 0.08541 0.08613 0.10194 0.10630 0.10731 Eigenvalues --- 0.10832 0.11113 0.11532 0.14829 0.14883 Eigenvalues --- 0.15849 0.17599 0.23105 0.26105 0.26452 Eigenvalues --- 0.26885 0.26952 0.27160 0.27962 0.27971 Eigenvalues --- 0.28123 0.36766 0.37822 0.38917 0.43264 Eigenvalues --- 0.50114 0.54815 0.61243 0.69488 0.75350 Eigenvalues --- 0.76805 Eigenvectors required to have negative eigenvalues: R11 A11 A24 D11 A28 1 0.52591 -0.41194 0.27879 -0.22208 -0.20939 D13 D12 D14 D40 A27 1 -0.20740 -0.20238 -0.18770 0.16112 -0.16033 RFO step: Lambda0=3.554096663D-10 Lambda=-1.61692262D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771497 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75488 0.00002 0.00000 0.00023 0.00023 2.75512 R2 2.06103 -0.00001 0.00000 0.00002 0.00002 2.06105 R3 2.54474 0.00008 0.00000 0.00000 0.00000 2.54475 R4 2.81155 0.00001 0.00000 0.00009 0.00009 2.81164 R5 2.53907 -0.00003 0.00000 -0.00006 -0.00006 2.53902 R6 2.78474 -0.00001 0.00000 -0.00012 -0.00012 2.78462 R7 2.05694 -0.00001 0.00000 -0.00004 -0.00004 2.05690 R8 2.54558 -0.00013 0.00000 -0.00042 -0.00042 2.54516 R9 2.65334 -0.00005 0.00000 -0.00047 -0.00047 2.65287 R10 2.65708 -0.00002 0.00000 -0.00018 -0.00018 2.65690 R11 10.16315 0.00005 0.00000 0.00829 0.00829 10.17144 R12 2.53904 -0.00004 0.00000 -0.00006 -0.00006 2.53898 R13 2.78299 0.00000 0.00000 0.00021 0.00021 2.78320 R14 2.04039 -0.00001 0.00000 -0.00002 -0.00002 2.04037 R15 2.04008 0.00000 0.00000 -0.00002 -0.00002 2.04006 R16 2.04061 0.00000 0.00000 0.00000 0.00000 2.04060 R17 2.03967 0.00000 0.00000 0.00000 0.00000 2.03967 R18 2.05935 0.00000 0.00000 -0.00005 -0.00005 2.05930 R19 2.06384 0.00004 0.00000 -0.00002 -0.00002 2.06382 A1 2.05830 -0.00003 0.00000 -0.00034 -0.00034 2.05796 A2 2.10622 0.00005 0.00000 0.00047 0.00047 2.10669 A3 2.11867 -0.00002 0.00000 -0.00013 -0.00013 2.11853 A4 2.14226 -0.00003 0.00000 -0.00021 -0.00021 2.14206 A5 2.04479 0.00002 0.00000 0.00001 0.00001 2.04479 A6 2.09612 0.00001 0.00000 0.00019 0.00020 2.09632 A7 2.04843 0.00000 0.00000 -0.00010 -0.00010 2.04833 A8 2.10563 0.00001 0.00000 0.00004 0.00004 2.10568 A9 2.12912 -0.00001 0.00000 0.00006 0.00006 2.12917 A10 2.42339 0.00000 0.00000 0.00076 0.00076 2.42415 A11 0.41823 0.00028 0.00000 -0.00243 -0.00243 0.41580 A12 2.14231 -0.00004 0.00000 -0.00034 -0.00034 2.14198 A13 2.04341 0.00003 0.00000 0.00030 0.00030 2.04371 A14 2.09746 0.00001 0.00000 0.00004 0.00004 2.09749 A15 2.15945 0.00000 0.00000 -0.00005 -0.00005 2.15940 A16 2.15190 0.00000 0.00000 0.00002 0.00002 2.15192 A17 1.97183 0.00001 0.00000 0.00003 0.00003 1.97186 A18 2.15846 -0.00001 0.00000 -0.00006 -0.00006 2.15840 A19 2.15351 0.00000 0.00000 0.00002 0.00002 2.15353 A20 1.97121 0.00000 0.00000 0.00005 0.00005 1.97126 A21 2.13204 0.00000 0.00000 -0.00020 -0.00020 2.13184 A22 2.03019 0.00000 0.00000 0.00002 0.00002 2.03021 A23 2.12093 0.00000 0.00000 0.00018 0.00019 2.12112 A24 1.52666 0.00010 0.00000 0.00051 0.00050 1.52716 A25 2.13335 -0.00010 0.00000 -0.00082 -0.00082 2.13252 A26 2.10930 0.00010 0.00000 0.00143 0.00143 2.11073 A27 2.25131 0.00003 0.00000 0.00421 0.00420 2.25551 A28 0.93359 -0.00004 0.00000 -0.00332 -0.00331 0.93028 A29 2.04053 0.00000 0.00000 -0.00061 -0.00060 2.03993 D1 0.00742 0.00000 0.00000 0.00160 0.00160 0.00901 D2 -3.13195 0.00002 0.00000 0.00177 0.00177 -3.13018 D3 -3.13205 -0.00001 0.00000 0.00181 0.00181 -3.13024 D4 0.01177 0.00000 0.00000 0.00198 0.00198 0.01375 D5 2.37279 0.00006 0.00000 0.00528 0.00528 2.37806 D6 0.00295 0.00000 0.00000 -0.00022 -0.00022 0.00273 D7 3.13965 0.00003 0.00000 0.00027 0.00027 3.13992 D8 -0.76661 0.00005 0.00000 0.00550 0.00550 -0.76111 D9 -3.13645 -0.00002 0.00000 0.00000 0.00000 -3.13645 D10 0.00026 0.00002 0.00000 0.00049 0.00049 0.00075 D11 0.05858 -0.00004 0.00000 0.00559 0.00559 0.06417 D12 -3.08763 -0.00002 0.00000 0.00536 0.00536 -3.08227 D13 -3.08914 -0.00004 0.00000 0.00505 0.00505 -3.08409 D14 0.04784 -0.00003 0.00000 0.00481 0.00481 0.05265 D15 0.00208 -0.00001 0.00000 0.00017 0.00017 0.00225 D16 3.14045 0.00000 0.00000 0.00004 0.00004 3.14048 D17 -3.13322 0.00000 0.00000 0.00073 0.00073 -3.13248 D18 0.00515 0.00000 0.00000 0.00060 0.00060 0.00575 D19 -0.03603 0.00003 0.00000 -0.00332 -0.00332 -0.03935 D20 3.11162 0.00002 0.00000 -0.00351 -0.00351 3.10811 D21 3.09961 0.00002 0.00000 -0.00385 -0.00385 3.09576 D22 -0.03593 0.00001 0.00000 -0.00404 -0.00404 -0.03997 D23 0.00592 -0.00001 0.00000 -0.00009 -0.00009 0.00583 D24 3.14115 -0.00001 0.00000 0.00011 0.00011 3.14125 D25 -3.13334 0.00000 0.00000 0.00010 0.00010 -3.13325 D26 0.00189 0.00001 0.00000 0.00029 0.00029 0.00218 D27 1.25030 -0.00004 0.00000 0.00223 0.00223 1.25254 D28 0.17828 0.00001 0.00000 -0.00810 -0.00810 0.17018 D29 2.45812 -0.00002 0.00000 -0.00608 -0.00607 2.45205 D30 -2.12858 -0.00007 0.00000 -0.01207 -0.01208 -2.14066 D31 0.00034 0.00001 0.00000 0.00023 0.00023 0.00057 D32 -3.13768 0.00001 0.00000 0.00014 0.00014 -3.13754 D33 -3.13649 -0.00001 0.00000 0.00048 0.00048 -3.13602 D34 0.00867 -0.00001 0.00000 0.00039 0.00038 0.00905 D35 -0.03314 0.00002 0.00000 -0.00319 -0.00319 -0.03633 D36 -2.06319 -0.00006 0.00000 -0.00770 -0.00770 -2.07090 D37 3.11316 -0.00002 0.00000 -0.00367 -0.00367 3.10949 D38 3.10396 0.00003 0.00000 -0.00342 -0.00342 3.10054 D39 1.07390 -0.00005 0.00000 -0.00793 -0.00793 1.06597 D40 -0.03292 0.00000 0.00000 -0.00390 -0.00390 -0.03682 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.036803 0.001800 NO RMS Displacement 0.007733 0.001200 NO Predicted change in Energy=-8.089865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391881 -0.871534 1.027249 2 6 0 -1.822395 0.959078 0.949184 3 6 0 0.194080 0.105909 2.090772 4 1 0 1.239675 -1.552555 1.110923 5 1 0 0.912058 0.107239 2.908855 6 16 0 3.180046 -1.378777 -1.958457 7 8 0 3.890773 -1.427408 -3.168113 8 8 0 2.266802 -2.164827 -1.233984 9 6 0 -1.594886 -0.008873 -0.157626 10 6 0 -2.380367 -0.065257 -1.246212 11 1 0 -3.231131 0.580167 -1.405638 12 1 0 -2.225973 -0.766016 -2.052768 13 6 0 -2.870878 1.798844 0.975827 14 1 0 -3.626518 1.837616 0.205398 15 1 0 -3.046718 2.504319 1.773557 16 6 0 -0.842586 0.964759 2.049779 17 1 0 -1.004291 1.700840 2.836902 18 6 0 -0.448557 -0.923819 -0.023617 19 1 0 -0.303037 -1.653424 -0.823144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874066 0.000000 3 C 1.457944 2.469269 0.000000 4 H 1.090663 3.963677 2.191775 0.000000 5 H 2.183809 3.470327 1.088464 2.468767 0.000000 6 S 4.116503 6.240542 5.245621 3.635428 5.571602 7 O 5.491111 7.435572 6.608515 5.035288 6.939555 8 O 3.209534 5.589860 4.528401 2.632196 4.915357 9 C 2.468878 1.487856 2.875563 3.467983 3.962519 10 C 3.674789 2.486033 4.218120 4.568681 5.304187 11 H 4.599195 2.770072 4.917506 5.556050 6.000377 12 H 4.043613 3.485763 4.877072 4.757973 5.935278 13 C 4.216534 1.343589 3.674655 5.305353 4.572606 14 H 4.915533 2.140071 4.598957 5.999422 5.558916 15 H 4.876200 2.136897 4.044226 5.938895 4.765165 16 C 2.437509 1.473556 1.346840 3.399137 2.133572 17 H 3.441111 2.187004 2.129931 4.312652 2.493417 18 C 1.346621 2.525683 2.438024 2.128994 3.393191 19 H 2.125610 3.503535 3.439954 2.476035 4.301652 6 7 8 9 10 6 S 0.000000 7 O 1.403839 0.000000 8 O 1.405970 2.630955 0.000000 9 C 5.283901 6.416208 4.551848 0.000000 10 C 5.757675 6.698981 5.099463 1.343570 0.000000 11 H 6.726534 7.606457 6.147497 2.140514 1.079717 12 H 5.441454 6.252681 4.776202 2.136142 1.079553 13 C 7.437807 8.561591 6.854903 2.486103 2.941586 14 H 7.833056 8.862878 7.267914 2.769266 2.698331 15 H 8.232797 9.381223 7.686333 3.486175 4.020665 16 C 6.143264 7.439996 5.499609 2.527162 3.780113 17 H 7.070233 8.355105 6.497349 3.498445 4.656663 18 C 4.137312 5.382493 3.221531 1.472806 2.442081 19 H 3.673723 4.810198 2.652243 2.194616 2.648879 11 12 13 14 15 11 H 0.000000 12 H 1.800369 0.000000 13 C 2.699320 4.020795 0.000000 14 H 2.081572 3.720180 1.079841 0.000000 15 H 3.720705 5.099949 1.079346 1.799940 0.000000 16 C 4.218170 4.662643 2.441933 3.451651 2.702728 17 H 4.920759 5.611307 2.637680 3.717472 2.438810 18 C 3.451764 2.702142 3.778812 4.216326 4.661803 19 H 3.728534 2.448909 4.663502 4.928568 5.617603 16 17 18 19 16 C 0.000000 17 H 1.089737 0.000000 18 C 2.832129 3.921765 0.000000 19 H 3.924242 5.013859 1.092128 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 -0.456639 -1.155526 -0.691319 2 6 0 -2.862994 0.054971 0.310884 3 6 0 -1.494810 -1.965790 -0.065800 4 1 0 0.431294 -1.664998 -1.067561 5 1 0 -1.321219 -3.038373 -0.001094 6 16 0 3.376405 -0.061631 0.336672 7 8 0 4.538750 0.599231 0.764433 8 8 0 2.603408 -0.197390 -0.829860 9 6 0 -1.784102 0.886577 -0.287564 10 6 0 -1.860078 2.225468 -0.369895 11 1 0 -2.700437 2.801333 -0.012172 12 1 0 -1.084623 2.837397 -0.805378 13 6 0 -4.022788 0.574087 0.747493 14 1 0 -4.264269 1.625425 0.698188 15 1 0 -4.812740 -0.019148 1.182275 16 6 0 -2.619947 -1.395289 0.405978 17 1 0 -3.405208 -1.987065 0.875759 18 6 0 -0.595768 0.179864 -0.795083 19 1 0 0.180211 0.790625 -1.261527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9692108 0.3587436 0.3252504 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 309.4183269260 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000005 0.000125 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140685901784E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 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 0.000019222 0.000022226 0.000058748 2 6 -0.000038118 -0.000022814 -0.000028744 3 6 0.000111159 -0.000128085 -0.000042247 4 1 0.000013662 0.000001490 -0.000011990 5 1 0.000003053 -0.000009721 0.000007609 6 16 0.000082133 0.000102070 0.000201994 7 8 0.000011549 -0.000100136 -0.000220507 8 8 -0.000041009 -0.000007701 0.000006017 9 6 -0.000003346 -0.000006017 -0.000011510 10 6 -0.000024459 -0.000028336 0.000005944 11 1 -0.000003739 0.000000227 -0.000003232 12 1 0.000001463 0.000001113 -0.000003207 13 6 0.000017385 0.000036017 -0.000010829 14 1 -0.000000054 0.000006011 -0.000003536 15 1 -0.000002759 -0.000000801 0.000000841 16 6 -0.000087089 0.000052301 0.000014087 17 1 -0.000021478 -0.000009655 0.000029115 18 6 -0.000067004 0.000088635 -0.000003681 19 1 0.000029429 0.000003175 0.000015127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220507 RMS 0.000057047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285836 RMS 0.000044453 Search for a saddle point. Step number 63 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 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00192 -0.00018 0.00102 0.00681 0.00738 Eigenvalues --- 0.00906 0.01369 0.01666 0.01827 0.01939 Eigenvalues --- 0.01982 0.02133 0.02321 0.02468 0.02848 Eigenvalues --- 0.03634 0.04412 0.04470 0.06989 0.07301 Eigenvalues --- 0.08541 0.08613 0.10193 0.10630 0.10731 Eigenvalues --- 0.10832 0.11113 0.11532 0.14829 0.14880 Eigenvalues --- 0.15843 0.17599 0.22863 0.26104 0.26448 Eigenvalues --- 0.26885 0.26952 0.27159 0.27962 0.27971 Eigenvalues --- 0.28123 0.36764 0.37818 0.38915 0.43244 Eigenvalues --- 0.50099 0.54794 0.61241 0.69472 0.75349 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: R11 A11 A24 D11 D13 1 0.42380 -0.36244 0.28840 -0.26731 -0.25010 D12 D14 A27 D38 D40 1 -0.24403 -0.22682 -0.20563 0.19084 0.18948 RFO step: Lambda0=9.216154818D-08 Lambda=-1.84491013D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.11967085 RMS(Int)= 0.00807661 Iteration 2 RMS(Cart)= 0.01859570 RMS(Int)= 0.00106284 Iteration 3 RMS(Cart)= 0.00010664 RMS(Int)= 0.00105991 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00105991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75512 -0.00007 0.00000 -0.00130 -0.00117 2.75394 R2 2.06105 0.00001 0.00000 -0.00006 -0.00006 2.06099 R3 2.54475 0.00002 0.00000 -0.00004 0.00039 2.54514 R4 2.81164 0.00000 0.00000 -0.00009 -0.00018 2.81146 R5 2.53902 0.00001 0.00000 -0.00016 -0.00016 2.53886 R6 2.78462 0.00004 0.00000 0.00102 0.00057 2.78518 R7 2.05690 0.00001 0.00000 0.00016 0.00016 2.05706 R8 2.54516 0.00014 0.00000 0.00275 0.00244 2.54760 R9 2.65287 0.00016 0.00000 0.00271 0.00271 2.65558 R10 2.65690 0.00003 0.00000 0.00059 0.00059 2.65749 R11 10.17144 0.00005 0.00000 0.25158 0.25158 10.42302 R12 2.53898 0.00002 0.00000 -0.00010 -0.00010 2.53888 R13 2.78320 0.00001 0.00000 -0.00108 -0.00077 2.78243 R14 2.04037 0.00000 0.00000 -0.00004 -0.00004 2.04033 R15 2.04006 0.00000 0.00000 -0.00015 -0.00015 2.03991 R16 2.04060 0.00000 0.00000 -0.00014 -0.00014 2.04047 R17 2.03967 0.00000 0.00000 0.00003 0.00003 2.03969 R18 2.05930 0.00002 0.00000 0.00003 0.00003 2.05933 R19 2.06382 -0.00001 0.00000 -0.00011 -0.00011 2.06371 A1 2.05796 0.00001 0.00000 0.00237 0.00197 2.05993 A2 2.10669 0.00000 0.00000 -0.00279 -0.00199 2.10470 A3 2.11853 -0.00001 0.00000 0.00043 0.00002 2.11856 A4 2.14206 0.00002 0.00000 0.00027 0.00042 2.14247 A5 2.04479 -0.00001 0.00000 -0.00105 -0.00135 2.04344 A6 2.09632 0.00000 0.00000 0.00077 0.00092 2.09723 A7 2.04833 0.00000 0.00000 0.00051 0.00049 2.04882 A8 2.10568 -0.00001 0.00000 -0.00023 -0.00020 2.10548 A9 2.12917 0.00001 0.00000 -0.00028 -0.00030 2.12888 A10 2.42415 0.00000 0.00000 0.00155 0.00155 2.42570 A11 0.41580 0.00029 0.00000 -0.09691 -0.09691 0.31889 A12 2.14198 0.00001 0.00000 0.00097 0.00077 2.14275 A13 2.04371 -0.00001 0.00000 -0.00294 -0.00255 2.04115 A14 2.09749 -0.00001 0.00000 0.00194 0.00173 2.09923 A15 2.15940 0.00000 0.00000 -0.00006 -0.00006 2.15934 A16 2.15192 0.00000 0.00000 -0.00005 -0.00005 2.15187 A17 1.97186 0.00000 0.00000 0.00012 0.00012 1.97198 A18 2.15840 0.00000 0.00000 0.00018 0.00018 2.15858 A19 2.15353 0.00000 0.00000 -0.00025 -0.00025 2.15328 A20 1.97126 0.00000 0.00000 0.00006 0.00006 1.97132 A21 2.13184 0.00000 0.00000 0.00028 -0.00025 2.13159 A22 2.03021 0.00000 0.00000 0.00016 0.00041 2.03063 A23 2.12112 0.00000 0.00000 -0.00048 -0.00022 2.12090 A24 1.52716 0.00000 0.00000 -0.00746 -0.00900 1.51817 A25 2.13252 0.00004 0.00000 0.00416 0.00230 2.13482 A26 2.11073 -0.00005 0.00000 -0.00785 -0.01038 2.10035 A27 2.25551 0.00002 0.00000 0.08837 0.08639 2.34190 A28 0.93028 -0.00005 0.00000 -0.08708 -0.08323 0.84704 A29 2.03993 0.00001 0.00000 0.00367 0.00804 2.04797 D1 0.00901 0.00000 0.00000 0.01719 0.01689 0.02590 D2 -3.13018 0.00001 0.00000 0.01766 0.01705 -3.11313 D3 -3.13024 -0.00002 0.00000 0.01373 0.01368 -3.11656 D4 0.01375 -0.00001 0.00000 0.01420 0.01384 0.02759 D5 2.37806 0.00006 0.00000 0.12261 0.12043 2.49849 D6 0.00273 0.00000 0.00000 0.00984 0.01012 0.01284 D7 3.13992 0.00002 0.00000 0.00318 0.00342 -3.13985 D8 -0.76111 0.00004 0.00000 0.11903 0.11711 -0.64400 D9 -3.13645 -0.00001 0.00000 0.00626 0.00680 -3.12965 D10 0.00075 0.00001 0.00000 -0.00040 0.00010 0.00084 D11 0.06417 -0.00004 0.00000 0.06986 0.06960 0.13377 D12 -3.08227 -0.00002 0.00000 0.06311 0.06304 -3.01924 D13 -3.08409 -0.00004 0.00000 0.06697 0.06650 -3.01759 D14 0.05265 -0.00003 0.00000 0.06022 0.05994 0.11258 D15 0.00225 -0.00001 0.00000 0.00260 0.00249 0.00473 D16 3.14048 0.00000 0.00000 0.00091 0.00080 3.14128 D17 -3.13248 0.00000 0.00000 0.00558 0.00569 -3.12680 D18 0.00575 0.00000 0.00000 0.00389 0.00400 0.00975 D19 -0.03935 0.00002 0.00000 -0.04013 -0.03996 -0.07931 D20 3.10811 0.00003 0.00000 -0.03340 -0.03328 3.07483 D21 3.09576 0.00002 0.00000 -0.04294 -0.04298 3.05278 D22 -0.03997 0.00002 0.00000 -0.03621 -0.03629 -0.07626 D23 0.00583 -0.00001 0.00000 0.00229 0.00242 0.00825 D24 3.14125 -0.00001 0.00000 -0.00478 -0.00461 3.13665 D25 -3.13325 0.00000 0.00000 0.00278 0.00259 -3.13066 D26 0.00218 0.00000 0.00000 -0.00429 -0.00443 -0.00226 D27 1.25254 -0.00004 0.00000 0.00370 0.00370 1.25623 D28 0.17018 -0.00006 0.00000 -0.14335 -0.14242 0.02776 D29 2.45205 0.00001 0.00000 -0.08805 -0.08468 2.36737 D30 -2.14066 -0.00003 0.00000 -0.20421 -0.20852 -2.34918 D31 0.00057 0.00001 0.00000 0.00176 0.00186 0.00243 D32 -3.13754 0.00000 0.00000 0.00030 0.00040 -3.13714 D33 -3.13602 -0.00001 0.00000 0.00874 0.00864 -3.12738 D34 0.00905 -0.00001 0.00000 0.00727 0.00718 0.01623 D35 -0.03633 0.00001 0.00000 -0.04737 -0.04734 -0.08367 D36 -2.07090 -0.00006 0.00000 -0.13803 -0.13973 -2.21063 D37 3.10949 -0.00001 0.00000 -0.04094 -0.04079 3.06871 D38 3.10054 0.00002 0.00000 -0.05395 -0.05373 3.04681 D39 1.06597 -0.00005 0.00000 -0.14461 -0.14612 0.91985 D40 -0.03682 0.00001 0.00000 -0.04751 -0.04718 -0.08400 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.675234 0.001800 NO RMS Displacement 0.135213 0.001200 NO Predicted change in Energy=-4.796544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429548 -0.774765 1.006210 2 6 0 -1.870448 0.949531 0.985356 3 6 0 0.199732 0.174063 2.088201 4 1 0 1.299467 -1.429018 1.074512 5 1 0 0.926493 0.195399 2.898328 6 16 0 3.205724 -1.543217 -2.062286 7 8 0 4.023046 -1.784726 -3.179626 8 8 0 2.249667 -2.217000 -1.281516 9 6 0 -1.585151 0.047593 -0.162922 10 6 0 -2.336794 0.027794 -1.276332 11 1 0 -3.199077 0.659450 -1.428722 12 1 0 -2.139910 -0.625744 -2.112626 13 6 0 -2.981126 1.701710 1.060381 14 1 0 -3.751129 1.709669 0.303458 15 1 0 -3.198256 2.359028 1.888515 16 6 0 -0.877162 0.984953 2.073648 17 1 0 -1.065443 1.696465 2.877304 18 6 0 -0.413207 -0.835597 -0.042604 19 1 0 -0.237999 -1.549310 -0.850395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874650 0.000000 3 C 1.457324 2.470478 0.000000 4 H 1.090628 3.964064 2.192453 0.000000 5 H 2.183640 3.471464 1.088551 2.470657 0.000000 6 S 4.208722 6.424129 5.404774 3.672378 5.729343 7 O 5.608428 7.717286 6.797396 5.063803 7.102891 8 O 3.259842 5.669301 4.612419 2.659825 5.004154 9 C 2.470254 1.487759 2.875649 3.468810 3.962506 10 C 3.675153 2.486425 4.216093 4.568497 5.301408 11 H 4.599216 2.770772 4.914901 5.555608 5.996586 12 H 4.043695 3.485914 4.874482 4.757354 5.931844 13 C 4.215277 1.343506 3.675320 5.303313 4.573457 14 H 4.913689 2.140037 4.599206 5.996199 5.559363 15 H 4.874432 2.136692 4.044783 5.936447 4.765981 16 C 2.437934 1.473856 1.348130 3.400477 2.134635 17 H 3.441362 2.187559 2.130976 4.314105 2.494284 18 C 1.346829 2.523278 2.436275 2.129166 3.392172 19 H 2.119557 3.504151 3.434672 2.466484 4.295693 6 7 8 9 10 6 S 0.000000 7 O 1.405272 0.000000 8 O 1.406282 2.633354 0.000000 9 C 5.393584 6.626445 4.591891 0.000000 10 C 5.814233 6.881520 5.106344 1.343518 0.000000 11 H 6.802546 7.822961 6.163152 2.140415 1.079697 12 H 5.424030 6.361113 4.742492 2.135999 1.079474 13 C 7.652301 8.898950 6.942764 2.486226 2.945741 14 H 8.035908 9.207631 7.344415 2.769742 2.706434 15 H 8.476279 9.746997 7.789030 3.486148 4.024056 16 C 6.337788 7.699354 5.593451 2.526289 3.777439 17 H 7.289578 8.642789 6.603101 3.497406 4.653331 18 C 4.204343 5.515623 3.245624 1.472398 2.442891 19 H 3.650746 4.861814 2.611543 2.199440 2.659627 11 12 13 14 15 11 H 0.000000 12 H 1.800357 0.000000 13 C 2.707295 4.024011 0.000000 14 H 2.099565 3.726614 1.079769 0.000000 15 H 3.727282 5.102754 1.079360 1.799928 0.000000 16 C 4.214717 4.659804 2.442768 3.452314 2.703670 17 H 4.916265 5.607722 2.640280 3.719915 2.442455 18 C 3.452183 2.703801 3.774747 4.211872 4.657397 19 H 3.739126 2.462411 4.663147 4.928935 5.616035 16 17 18 19 16 C 0.000000 17 H 1.089753 0.000000 18 C 2.829873 3.919517 0.000000 19 H 3.921868 5.011533 1.092067 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 -0.484670 -1.155613 -0.581503 2 6 0 -2.953260 0.059274 0.251399 3 6 0 -1.564928 -1.964525 -0.031505 4 1 0 0.420604 -1.666144 -0.912119 5 1 0 -1.399032 -3.037800 0.042674 6 16 0 3.469894 -0.030624 0.318030 7 8 0 4.743763 0.481707 0.617304 8 8 0 2.614932 -0.167915 -0.790041 9 6 0 -1.816336 0.893745 -0.222401 10 6 0 -1.855460 2.236638 -0.234634 11 1 0 -2.705098 2.814576 0.096798 12 1 0 -1.037260 2.850147 -0.580206 13 6 0 -4.154512 0.575465 0.560507 14 1 0 -4.391516 1.626334 0.486984 15 1 0 -4.986048 -0.020401 0.904760 16 6 0 -2.719854 -1.391712 0.362812 17 1 0 -3.538619 -1.983269 0.771772 18 6 0 -0.609746 0.182072 -0.675853 19 1 0 0.201706 0.784146 -1.090176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1103040 0.3417749 0.3085757 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 308.1925579297 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004846 -0.000613 0.002947 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140525176708E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9996 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 -0.000391047 0.000177430 0.000165878 2 6 0.000235683 0.000158511 0.000142893 3 6 -0.000877415 0.001155681 0.000295300 4 1 -0.000113115 0.000048747 0.000103111 5 1 -0.000098609 0.000023324 -0.000021293 6 16 0.000706408 -0.000241802 -0.000815340 7 8 -0.000936002 0.000071898 0.001104540 8 8 0.000169375 0.000282788 -0.000257507 9 6 0.000122392 -0.000258894 -0.000059423 10 6 -0.000007016 -0.000045822 0.000112298 11 1 0.000019896 -0.000019919 0.000026585 12 1 0.000017624 0.000002048 0.000019161 13 6 0.000037673 -0.000040748 -0.000021146 14 1 0.000009246 -0.000018185 -0.000007084 15 1 -0.000001778 0.000008442 -0.000001911 16 6 0.000769568 -0.000966855 0.000155122 17 1 0.000067436 0.000006042 -0.000119605 18 6 0.001023955 -0.000465785 -0.000203987 19 1 -0.000754275 0.000123097 -0.000617591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155681 RMS 0.000418640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383653 RMS 0.000273775 Search for a saddle point. Step number 64 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 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00194 0.00014 0.00104 0.00678 0.00740 Eigenvalues --- 0.00898 0.01324 0.01661 0.01819 0.01933 Eigenvalues --- 0.01979 0.02116 0.02311 0.02462 0.02832 Eigenvalues --- 0.03571 0.04412 0.04469 0.06945 0.07177 Eigenvalues --- 0.08540 0.08612 0.10188 0.10629 0.10714 Eigenvalues --- 0.10829 0.11070 0.11264 0.14820 0.14844 Eigenvalues --- 0.15767 0.17582 0.22676 0.26095 0.26444 Eigenvalues --- 0.26884 0.26949 0.27129 0.27962 0.27971 Eigenvalues --- 0.28122 0.36711 0.37783 0.38893 0.43179 Eigenvalues --- 0.50099 0.54788 0.61153 0.69435 0.75340 Eigenvalues --- 0.76800 Eigenvectors required to have negative eigenvalues: R11 A11 A24 D11 D13 1 0.45698 -0.37563 0.28467 -0.25390 -0.23767 D12 D14 A27 A28 D38 1 -0.23177 -0.21555 -0.20071 -0.19130 0.18214 RFO step: Lambda0=3.208577399D-06 Lambda=-5.63234081D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04505664 RMS(Int)= 0.00094805 Iteration 2 RMS(Cart)= 0.00083894 RMS(Int)= 0.00013915 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00013914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75394 0.00045 0.00000 0.00161 0.00162 2.75556 R2 2.06099 -0.00011 0.00000 0.00004 0.00004 2.06103 R3 2.54514 0.00026 0.00000 -0.00049 -0.00045 2.54469 R4 2.81146 0.00005 0.00000 0.00029 0.00029 2.81174 R5 2.53886 -0.00007 0.00000 -0.00004 -0.00004 2.53882 R6 2.78518 -0.00019 0.00000 -0.00056 -0.00060 2.78458 R7 2.05706 -0.00008 0.00000 -0.00021 -0.00021 2.05686 R8 2.54760 -0.00138 0.00000 -0.00268 -0.00272 2.54488 R9 2.65558 -0.00136 0.00000 -0.00348 -0.00348 2.65210 R10 2.65749 -0.00039 0.00000 -0.00107 -0.00107 2.65642 R11 10.42302 -0.00009 0.00000 -0.11085 -0.11085 10.31216 R12 2.53888 -0.00015 0.00000 -0.00008 -0.00008 2.53880 R13 2.78243 -0.00035 0.00000 0.00087 0.00091 2.78334 R14 2.04033 -0.00003 0.00000 -0.00005 -0.00005 2.04028 R15 2.03991 -0.00001 0.00000 -0.00003 -0.00003 2.03988 R16 2.04047 0.00000 0.00000 0.00008 0.00008 2.04055 R17 2.03969 0.00000 0.00000 0.00000 0.00000 2.03969 R18 2.05933 -0.00010 0.00000 -0.00015 -0.00015 2.05919 R19 2.06371 0.00026 0.00000 0.00006 0.00006 2.06377 A1 2.05993 -0.00019 0.00000 -0.00209 -0.00214 2.05779 A2 2.10470 0.00020 0.00000 0.00211 0.00220 2.10690 A3 2.11856 -0.00002 0.00000 -0.00002 -0.00006 2.11850 A4 2.14247 -0.00014 0.00000 -0.00059 -0.00058 2.14189 A5 2.04344 0.00015 0.00000 0.00064 0.00063 2.04407 A6 2.09723 -0.00001 0.00000 -0.00005 -0.00005 2.09718 A7 2.04882 0.00004 0.00000 -0.00060 -0.00060 2.04822 A8 2.10548 0.00004 0.00000 0.00019 0.00020 2.10568 A9 2.12888 -0.00008 0.00000 0.00041 0.00041 2.12928 A10 2.42570 0.00017 0.00000 0.00250 0.00250 2.42820 A11 0.31889 -0.00001 0.00000 0.04069 0.04069 0.35958 A12 2.14275 -0.00004 0.00000 -0.00100 -0.00103 2.14172 A13 2.04115 0.00009 0.00000 0.00193 0.00199 2.04315 A14 2.09923 -0.00005 0.00000 -0.00090 -0.00094 2.09829 A15 2.15934 -0.00001 0.00000 -0.00010 -0.00010 2.15924 A16 2.15187 -0.00002 0.00000 0.00010 0.00010 2.15197 A17 1.97198 0.00003 0.00000 -0.00001 -0.00001 1.97197 A18 2.15858 -0.00003 0.00000 -0.00025 -0.00026 2.15832 A19 2.15328 0.00002 0.00000 0.00017 0.00017 2.15345 A20 1.97132 0.00001 0.00000 0.00008 0.00008 1.97140 A21 2.13159 0.00003 0.00000 -0.00043 -0.00048 2.13111 A22 2.03063 -0.00001 0.00000 -0.00019 -0.00017 2.03045 A23 2.12090 -0.00001 0.00000 0.00068 0.00070 2.12159 A24 1.51817 0.00047 0.00000 0.01047 0.01029 1.52846 A25 2.13482 -0.00050 0.00000 -0.00320 -0.00339 2.13143 A26 2.10035 0.00094 0.00000 0.01274 0.01237 2.11272 A27 2.34190 -0.00003 0.00000 -0.03200 -0.03224 2.30966 A28 0.84704 0.00028 0.00000 0.02972 0.03012 0.87716 A29 2.04797 -0.00043 0.00000 -0.00949 -0.00894 2.03903 D1 0.02590 0.00002 0.00000 -0.00227 -0.00230 0.02360 D2 -3.11313 0.00005 0.00000 -0.00141 -0.00147 -3.11460 D3 -3.11656 0.00001 0.00000 -0.00034 -0.00034 -3.11691 D4 0.02759 0.00005 0.00000 0.00052 0.00049 0.02808 D5 2.49849 -0.00004 0.00000 -0.04288 -0.04319 2.45530 D6 0.01284 -0.00008 0.00000 -0.00609 -0.00606 0.00678 D7 -3.13985 0.00005 0.00000 0.00001 0.00009 -3.13976 D8 -0.64400 -0.00004 0.00000 -0.04089 -0.04116 -0.68516 D9 -3.12965 -0.00008 0.00000 -0.00410 -0.00404 -3.13369 D10 0.00084 0.00004 0.00000 0.00200 0.00212 0.00296 D11 0.13377 -0.00003 0.00000 -0.01550 -0.01554 0.11823 D12 -3.01924 -0.00002 0.00000 -0.01286 -0.01287 -3.03211 D13 -3.01759 -0.00006 0.00000 -0.01606 -0.01612 -3.03371 D14 0.11258 -0.00005 0.00000 -0.01341 -0.01345 0.09913 D15 0.00473 -0.00001 0.00000 -0.00089 -0.00091 0.00383 D16 3.14128 -0.00001 0.00000 -0.00036 -0.00037 3.14091 D17 -3.12680 0.00002 0.00000 -0.00033 -0.00031 -3.12711 D18 0.00975 0.00002 0.00000 0.00021 0.00022 0.00997 D19 -0.07931 0.00004 0.00000 0.00898 0.00899 -0.07032 D20 3.07483 -0.00002 0.00000 0.00405 0.00406 3.07890 D21 3.05278 0.00002 0.00000 0.00843 0.00842 3.06120 D22 -0.07626 -0.00005 0.00000 0.00351 0.00350 -0.07277 D23 0.00825 -0.00003 0.00000 -0.00221 -0.00219 0.00606 D24 3.13665 0.00003 0.00000 0.00297 0.00299 3.13963 D25 -3.13066 0.00000 0.00000 -0.00130 -0.00132 -3.13198 D26 -0.00226 0.00007 0.00000 0.00387 0.00386 0.00160 D27 1.25623 -0.00022 0.00000 -0.01130 -0.01130 1.24494 D28 0.02776 0.00027 0.00000 0.02779 0.02805 0.05581 D29 2.36737 0.00002 0.00000 0.00843 0.00883 2.37620 D30 -2.34918 -0.00039 0.00000 0.05015 0.04950 -2.29968 D31 0.00243 -0.00001 0.00000 -0.00022 -0.00021 0.00222 D32 -3.13714 0.00000 0.00000 0.00024 0.00025 -3.13690 D33 -3.12738 -0.00002 0.00000 -0.00297 -0.00298 -3.13036 D34 0.01623 -0.00001 0.00000 -0.00251 -0.00252 0.01371 D35 -0.08367 0.00010 0.00000 0.01267 0.01268 -0.07099 D36 -2.21063 0.00000 0.00000 0.04043 0.04021 -2.17042 D37 3.06871 -0.00003 0.00000 0.00661 0.00664 3.07535 D38 3.04681 0.00011 0.00000 0.01525 0.01528 3.06209 D39 0.91985 0.00001 0.00000 0.04301 0.04281 0.96266 D40 -0.08400 -0.00002 0.00000 0.00919 0.00924 -0.07476 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.207291 0.001800 NO RMS Displacement 0.045053 0.001200 NO Predicted change in Energy=-2.724091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416216 -0.809969 1.015521 2 6 0 -1.852951 0.951821 0.973110 3 6 0 0.198529 0.152162 2.089398 4 1 0 1.276802 -1.475464 1.093172 5 1 0 0.923193 0.167807 2.901384 6 16 0 3.191580 -1.483589 -2.028905 7 8 0 3.958003 -1.675032 -3.188893 8 8 0 2.259590 -2.183612 -1.243156 9 6 0 -1.583769 0.029035 -0.162619 10 6 0 -2.342981 0.000631 -1.270643 11 1 0 -3.199526 0.639104 -1.426749 12 1 0 -2.158923 -0.667588 -2.098190 13 6 0 -2.947078 1.729110 1.033658 14 1 0 -3.713230 1.744462 0.272888 15 1 0 -3.153268 2.401633 1.852324 16 6 0 -0.864043 0.979166 2.065182 17 1 0 -1.042046 1.702423 2.860547 18 6 0 -0.422511 -0.868134 -0.036363 19 1 0 -0.265611 -1.587684 -0.842783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873120 0.000000 3 C 1.458182 2.468628 0.000000 4 H 1.090652 3.962509 2.191872 0.000000 5 H 2.183930 3.469855 1.088441 2.468807 0.000000 6 S 4.174319 6.355361 5.347379 3.662487 5.672781 7 O 5.565041 7.615104 6.732952 5.056159 7.049653 8 O 3.222817 5.626346 4.561768 2.631687 4.948974 9 C 2.468173 1.487910 2.874600 3.467476 3.961342 10 C 3.673797 2.485824 4.215698 4.568294 5.301099 11 H 4.597617 2.769545 4.913978 5.555080 5.995971 12 H 4.043119 3.485541 4.874984 4.758326 5.932375 13 C 4.214142 1.343487 3.673717 5.302263 4.572206 14 H 4.912122 2.139913 4.597498 5.995099 5.557990 15 H 4.873996 2.136772 4.043620 5.935799 4.765295 16 C 2.437592 1.473536 1.346693 3.399004 2.133483 17 H 3.441331 2.187096 2.130025 4.312729 2.493767 18 C 1.346591 2.525358 2.438351 2.128935 3.393295 19 H 2.126740 3.502314 3.440955 2.477812 4.302765 6 7 8 9 10 6 S 0.000000 7 O 1.403433 0.000000 8 O 1.405716 2.632328 0.000000 9 C 5.345560 6.540139 4.564513 0.000000 10 C 5.780073 6.796317 5.094638 1.343476 0.000000 11 H 6.761262 7.725969 6.148446 2.140299 1.079669 12 H 5.412813 6.294550 4.748965 2.136006 1.079458 13 C 7.575213 8.780562 6.899469 2.485950 2.943192 14 H 7.962096 9.084310 7.307718 2.768928 2.702039 15 H 8.391423 9.623057 7.739864 3.486050 4.021728 16 C 6.266961 7.609349 5.541241 2.526629 3.777899 17 H 7.209785 8.544203 6.545414 3.497603 4.653521 18 C 4.172609 5.456962 3.221879 1.472879 2.442622 19 H 3.656486 4.832264 2.625275 2.194070 2.649769 11 12 13 14 15 11 H 0.000000 12 H 1.800315 0.000000 13 C 2.702859 4.021669 0.000000 14 H 2.091524 3.722347 1.079813 0.000000 15 H 3.723032 5.100529 1.079358 1.800014 0.000000 16 C 4.214702 4.660707 2.442436 3.451936 2.703566 17 H 4.915921 5.608337 2.639580 3.719271 2.441857 18 C 3.452065 2.703049 3.776779 4.213089 4.659994 19 H 3.729270 2.450970 4.659658 4.922803 5.613983 16 17 18 19 16 C 0.000000 17 H 1.089674 0.000000 18 C 2.832660 3.922203 0.000000 19 H 3.924679 5.014210 1.092100 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 -0.475068 -1.158296 -0.618436 2 6 0 -2.920009 0.061353 0.270124 3 6 0 -1.542186 -1.963902 -0.036583 4 1 0 0.421327 -1.673077 -0.966283 5 1 0 -1.374477 -3.036683 0.039041 6 16 0 3.434271 -0.041112 0.327035 7 8 0 4.670545 0.538141 0.652174 8 8 0 2.598829 -0.205527 -0.791465 9 6 0 -1.798065 0.891668 -0.245330 10 6 0 -1.844472 2.233895 -0.279969 11 1 0 -2.689136 2.813347 0.061301 12 1 0 -1.038054 2.845262 -0.655667 13 6 0 -4.109829 0.581552 0.614625 14 1 0 -4.346936 1.632565 0.542888 15 1 0 -4.930948 -0.010599 0.988971 16 6 0 -2.685748 -1.389112 0.382299 17 1 0 -3.493405 -1.977006 0.817570 18 6 0 -0.599212 0.178815 -0.718580 19 1 0 0.195834 0.787230 -1.154946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0650244 0.3485453 0.3147226 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 308.7654339363 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003943 0.000227 -0.000586 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) = -0.140748718516E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9996 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 0.000072343 -0.000051818 0.000033618 2 6 -0.000047904 -0.000049263 -0.000061864 3 6 0.000254482 -0.000274824 -0.000098981 4 1 0.000006554 -0.000020429 -0.000024255 5 1 0.000012803 -0.000017886 0.000011658 6 16 0.000022659 0.000256463 0.000350287 7 8 0.000080332 -0.000198799 -0.000321707 8 8 -0.000079787 -0.000025599 -0.000026141 9 6 -0.000038198 0.000034134 0.000018729 10 6 -0.000057819 -0.000031200 -0.000013492 11 1 -0.000005059 -0.000001997 -0.000008290 12 1 0.000001387 0.000003961 -0.000005790 13 6 -0.000003888 0.000052793 -0.000005712 14 1 0.000001026 0.000012487 0.000000223 15 1 -0.000004781 -0.000005440 -0.000002124 16 6 -0.000153298 0.000206868 -0.000026033 17 1 -0.000030691 -0.000012579 0.000038834 18 6 -0.000270611 0.000114628 0.000053954 19 1 0.000240452 0.000008501 0.000087086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350287 RMS 0.000114748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330609 RMS 0.000072949 Search for a saddle point. Step number 65 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 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00193 -0.00016 0.00106 0.00670 0.00716 Eigenvalues --- 0.00905 0.01343 0.01664 0.01825 0.01936 Eigenvalues --- 0.01980 0.02120 0.02313 0.02467 0.02843 Eigenvalues --- 0.03592 0.04412 0.04469 0.07007 0.07248 Eigenvalues --- 0.08541 0.08612 0.10192 0.10630 0.10722 Eigenvalues --- 0.10830 0.11097 0.11357 0.14828 0.14848 Eigenvalues --- 0.15787 0.17589 0.22709 0.26097 0.26445 Eigenvalues --- 0.26884 0.26950 0.27140 0.27963 0.27971 Eigenvalues --- 0.28122 0.36727 0.37792 0.38899 0.43201 Eigenvalues --- 0.50111 0.54797 0.61193 0.69452 0.75342 Eigenvalues --- 0.76803 Eigenvectors required to have negative eigenvalues: R11 A11 A24 D11 D13 1 -0.48312 0.38447 -0.29061 0.24610 0.23067 D12 D14 A27 A28 D38 1 0.22370 0.20826 0.19402 0.19071 -0.17514 RFO step: Lambda0=7.053738773D-10 Lambda=-1.70334582D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.16578671 RMS(Int)= 0.01728287 Iteration 2 RMS(Cart)= 0.01892933 RMS(Int)= 0.00137613 Iteration 3 RMS(Cart)= 0.00026359 RMS(Int)= 0.00135722 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00135722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75556 -0.00016 0.00000 -0.00269 -0.00242 2.75315 R2 2.06103 0.00002 0.00000 -0.00015 -0.00015 2.06089 R3 2.54469 -0.00004 0.00000 0.00032 0.00090 2.54558 R4 2.81174 -0.00001 0.00000 -0.00026 -0.00053 2.81121 R5 2.53882 0.00004 0.00000 0.00055 0.00055 2.53937 R6 2.78458 0.00008 0.00000 0.00079 0.00021 2.78479 R7 2.05686 0.00002 0.00000 0.00025 0.00025 2.05710 R8 2.54488 0.00032 0.00000 0.00291 0.00261 2.54749 R9 2.65210 0.00033 0.00000 0.00543 0.00543 2.65753 R10 2.65642 0.00005 0.00000 0.00266 0.00266 2.65908 R11 10.31216 0.00001 0.00000 -0.24752 -0.24752 10.06464 R12 2.53880 0.00006 0.00000 0.00052 0.00052 2.53932 R13 2.78334 0.00008 0.00000 -0.00126 -0.00093 2.78241 R14 2.04028 0.00000 0.00000 0.00014 0.00014 2.04042 R15 2.03988 0.00000 0.00000 0.00044 0.00044 2.04032 R16 2.04055 0.00000 0.00000 -0.00005 -0.00005 2.04051 R17 2.03969 0.00000 0.00000 -0.00011 -0.00011 2.03958 R18 2.05919 0.00003 0.00000 0.00033 0.00033 2.05951 R19 2.06377 -0.00004 0.00000 0.00046 0.00046 2.06423 A1 2.05779 0.00004 0.00000 0.00291 0.00248 2.06026 A2 2.10690 -0.00003 0.00000 -0.00256 -0.00171 2.10519 A3 2.11850 -0.00001 0.00000 -0.00035 -0.00078 2.11772 A4 2.14189 0.00004 0.00000 0.00053 0.00099 2.14288 A5 2.04407 -0.00003 0.00000 0.00177 0.00083 2.04490 A6 2.09718 0.00000 0.00000 -0.00223 -0.00178 2.09541 A7 2.04822 0.00000 0.00000 0.00090 0.00094 2.04916 A8 2.10568 -0.00003 0.00000 -0.00032 -0.00042 2.10526 A9 2.12928 0.00003 0.00000 -0.00056 -0.00052 2.12876 A10 2.42820 -0.00008 0.00000 -0.01821 -0.01821 2.40999 A11 0.35958 0.00017 0.00000 0.09518 0.09518 0.45475 A12 2.14172 0.00003 0.00000 0.00147 0.00145 2.14317 A13 2.04315 -0.00005 0.00000 -0.00050 -0.00049 2.04266 A14 2.09829 0.00002 0.00000 -0.00091 -0.00093 2.09736 A15 2.15924 0.00001 0.00000 0.00062 0.00061 2.15986 A16 2.15197 0.00000 0.00000 -0.00049 -0.00049 2.15148 A17 1.97197 -0.00001 0.00000 -0.00013 -0.00013 1.97184 A18 2.15832 0.00001 0.00000 0.00047 0.00047 2.15879 A19 2.15345 0.00000 0.00000 0.00000 0.00000 2.15345 A20 1.97140 -0.00001 0.00000 -0.00046 -0.00046 1.97094 A21 2.13111 0.00001 0.00000 0.00264 0.00172 2.13283 A22 2.03045 -0.00001 0.00000 -0.00072 -0.00026 2.03019 A23 2.12159 0.00000 0.00000 -0.00192 -0.00146 2.12013 A24 1.52846 -0.00010 0.00000 0.00107 -0.00097 1.52749 A25 2.13143 0.00014 0.00000 0.00675 0.00405 2.13548 A26 2.11272 -0.00025 0.00000 -0.01472 -0.01754 2.09517 A27 2.30966 0.00002 0.00000 -0.09857 -0.09991 2.20975 A28 0.87716 -0.00011 0.00000 0.07686 0.08248 0.95964 A29 2.03903 0.00011 0.00000 0.00793 0.01344 2.05246 D1 0.02360 -0.00001 0.00000 -0.03113 -0.03144 -0.00784 D2 -3.11460 -0.00001 0.00000 -0.03581 -0.03651 3.13208 D3 -3.11691 -0.00001 0.00000 -0.02709 -0.02711 3.13917 D4 0.02808 -0.00001 0.00000 -0.03177 -0.03218 -0.00410 D5 2.45530 0.00003 0.00000 -0.13884 -0.14066 2.31465 D6 0.00678 -0.00001 0.00000 -0.00970 -0.00954 -0.00276 D7 -3.13976 -0.00003 0.00000 -0.01729 -0.01749 3.12594 D8 -0.68516 0.00002 0.00000 -0.13466 -0.13618 -0.82135 D9 -3.13369 -0.00001 0.00000 -0.00552 -0.00507 -3.13876 D10 0.00296 -0.00003 0.00000 -0.01312 -0.01302 -0.01006 D11 0.11823 -0.00003 0.00000 -0.10950 -0.10974 0.00849 D12 -3.03211 -0.00003 0.00000 -0.10293 -0.10293 -3.13504 D13 -3.03371 -0.00002 0.00000 -0.10164 -0.10210 -3.13582 D14 0.09913 -0.00002 0.00000 -0.09506 -0.09529 0.00384 D15 0.00383 -0.00001 0.00000 -0.00365 -0.00377 0.00005 D16 3.14091 0.00000 0.00000 -0.00133 -0.00146 3.13945 D17 -3.12711 -0.00001 0.00000 -0.01177 -0.01164 -3.13875 D18 0.00997 -0.00001 0.00000 -0.00945 -0.00933 0.00065 D19 -0.07032 0.00000 0.00000 0.05929 0.05957 -0.01075 D20 3.07890 0.00003 0.00000 0.05949 0.05969 3.13859 D21 3.06120 0.00001 0.00000 0.06696 0.06701 3.12821 D22 -0.07277 0.00003 0.00000 0.06716 0.06713 -0.00564 D23 0.00606 0.00001 0.00000 0.00473 0.00494 0.01100 D24 3.13963 -0.00001 0.00000 0.00453 0.00482 -3.13873 D25 -3.13198 0.00001 0.00000 -0.00017 -0.00037 -3.13234 D26 0.00160 -0.00001 0.00000 -0.00037 -0.00049 0.00111 D27 1.24494 -0.00011 0.00000 -0.05249 -0.05249 1.19245 D28 0.05581 -0.00012 0.00000 0.18784 0.18821 0.24402 D29 2.37620 -0.00001 0.00000 0.12182 0.12675 2.50295 D30 -2.29968 0.00006 0.00000 0.28075 0.27545 -2.02423 D31 0.00222 0.00000 0.00000 -0.00437 -0.00425 -0.00203 D32 -3.13690 0.00000 0.00000 -0.00217 -0.00205 -3.13895 D33 -3.13036 0.00000 0.00000 -0.01115 -0.01127 3.14156 D34 0.01371 -0.00001 0.00000 -0.00895 -0.00907 0.00464 D35 -0.07099 0.00002 0.00000 0.07331 0.07355 0.00256 D36 -2.17042 -0.00002 0.00000 0.18585 0.18324 -1.98718 D37 3.07535 0.00004 0.00000 0.08066 0.08139 -3.12644 D38 3.06209 0.00002 0.00000 0.07972 0.08018 -3.14091 D39 0.96266 -0.00002 0.00000 0.19227 0.18988 1.15254 D40 -0.07476 0.00004 0.00000 0.08707 0.08803 0.01327 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.860383 0.001800 NO RMS Displacement 0.174101 0.001200 NO Predicted change in Energy=-5.788953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371972 -0.924231 1.043648 2 6 0 -1.793286 0.964355 0.926450 3 6 0 0.186276 0.062838 2.099006 4 1 0 1.209950 -1.616709 1.130934 5 1 0 0.893687 0.051009 2.926301 6 16 0 3.166109 -1.287994 -1.901536 7 8 0 3.836786 -1.219738 -3.135729 8 8 0 2.227873 -2.120911 -1.264390 9 6 0 -1.603416 -0.043510 -0.151138 10 6 0 -2.414072 -0.128266 -1.219464 11 1 0 -3.262311 0.519803 -1.381768 12 1 0 -2.284848 -0.858018 -2.004640 13 6 0 -2.795465 1.859503 0.916967 14 1 0 -3.537254 1.919866 0.134631 15 1 0 -2.943515 2.593507 1.694275 16 6 0 -0.825978 0.951060 2.038103 17 1 0 -0.976223 1.696967 2.818371 18 6 0 -0.467453 -0.969410 -0.008924 19 1 0 -0.310856 -1.703841 -0.802212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875558 0.000000 3 C 1.456904 2.471090 0.000000 4 H 1.090575 3.965241 2.192248 0.000000 5 H 2.183498 3.471805 1.088571 2.470759 0.000000 6 S 4.075983 6.137278 5.168026 3.623601 5.501349 7 O 5.436861 7.277999 6.509507 5.026158 6.857466 8 O 3.194285 5.521628 4.499924 2.651031 4.905016 9 C 2.470898 1.487629 2.877057 3.468961 3.964226 10 C 3.676584 2.486794 4.220257 4.568738 5.306673 11 H 4.601727 2.771919 4.921114 5.556931 6.004295 12 H 4.044148 3.486254 4.877944 4.756159 5.936631 13 C 4.218753 1.343779 3.676411 5.307841 4.573611 14 H 4.919069 2.140421 4.601304 6.002993 5.560512 15 H 4.877525 2.136988 4.045205 5.940921 4.765113 16 C 2.437364 1.473646 1.348075 3.400206 2.134534 17 H 3.440632 2.187162 2.130556 4.313612 2.493470 18 C 1.347065 2.524323 2.436446 2.128839 3.392566 19 H 2.116895 3.507869 3.432981 2.461198 4.293278 6 7 8 9 10 6 S 0.000000 7 O 1.406307 0.000000 8 O 1.407122 2.627285 0.000000 9 C 5.230775 6.315623 4.498189 0.000000 10 C 5.740087 6.628469 5.051763 1.343751 0.000000 11 H 6.697976 7.516619 6.093380 2.140959 1.079744 12 H 5.468861 6.235752 4.744210 2.136174 1.079693 13 C 7.306918 8.360192 6.770224 2.486621 2.942961 14 H 7.705285 8.656144 7.177871 2.770602 2.699992 15 H 8.082290 9.156541 7.597545 3.486441 4.022218 16 C 6.039113 7.295360 5.446970 2.527125 3.781367 17 H 6.953160 8.192895 6.442932 3.498659 4.658648 18 C 4.109288 5.325978 3.188563 1.472389 2.441772 19 H 3.670249 4.783575 2.613944 2.202569 2.660836 11 12 13 14 15 11 H 0.000000 12 H 1.800498 0.000000 13 C 2.701282 4.022615 0.000000 14 H 2.082123 3.723122 1.079789 0.000000 15 H 3.723429 5.101846 1.079301 1.799669 0.000000 16 C 4.221045 4.663136 2.441535 3.451494 2.701816 17 H 4.924742 5.612653 2.636551 3.716319 2.436722 18 C 3.451621 2.701520 3.778844 4.218080 4.661132 19 H 3.740530 2.461279 4.671860 4.941515 5.624104 16 17 18 19 16 C 0.000000 17 H 1.089848 0.000000 18 C 2.829677 3.919441 0.000000 19 H 3.921893 5.011670 1.092345 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 -0.445748 -1.159938 -0.758450 2 6 0 -2.806987 0.051702 0.348489 3 6 0 -1.461889 -1.971700 -0.101891 4 1 0 0.433876 -1.664922 -1.159205 5 1 0 -1.290858 -3.045642 -0.053061 6 16 0 3.328775 -0.084550 0.341618 7 8 0 4.430958 0.623921 0.852460 8 8 0 2.579949 -0.139882 -0.848420 9 6 0 -1.769232 0.880427 -0.321825 10 6 0 -1.871473 2.214517 -0.445987 11 1 0 -2.706999 2.789219 -0.075230 12 1 0 -1.124286 2.823059 -0.932940 13 6 0 -3.929063 0.574102 0.871732 14 1 0 -4.166855 1.627130 0.848678 15 1 0 -4.689037 -0.017986 1.358314 16 6 0 -2.564773 -1.400056 0.421727 17 1 0 -3.332276 -1.993599 0.918128 18 6 0 -0.592977 0.175367 -0.857777 19 1 0 0.181638 0.776705 -1.339006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8909972 0.3684286 0.3355349 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 310.1016516564 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000954 0.000173 -0.003979 Ang= -0.47 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) = -0.140155035392E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9996 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 -0.000421947 0.000346696 0.000083874 2 6 0.000027185 0.000195035 0.000137305 3 6 -0.000804311 0.001189262 0.000323037 4 1 -0.000058328 0.000133538 0.000135321 5 1 -0.000099080 0.000026635 -0.000029610 6 16 0.000534520 -0.000348534 -0.001375681 7 8 -0.000694325 0.000025707 0.001306303 8 8 0.000230361 0.000251724 -0.000014208 9 6 0.000202610 -0.000471263 -0.000401407 10 6 0.000098525 -0.000028513 0.000203405 11 1 0.000030671 0.000006488 0.000032492 12 1 0.000018019 -0.000009530 0.000022185 13 6 0.000130419 -0.000112189 -0.000081928 14 1 0.000002881 -0.000043485 -0.000015909 15 1 0.000011415 0.000017749 0.000009816 16 6 0.000610946 -0.001045293 0.000393683 17 1 0.000045808 -0.000020787 -0.000086547 18 6 0.001537928 -0.000249760 0.000075990 19 1 -0.001403296 0.000136518 -0.000718121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537928 RMS 0.000500367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579862 RMS 0.000341781 Search for a saddle point. Step number 66 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 54 55 56 57 58 59 60 61 62 63 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00331 0.00017 0.00114 0.00565 0.00680 Eigenvalues --- 0.00930 0.01181 0.01680 0.01801 0.01900 Eigenvalues --- 0.01975 0.02059 0.02278 0.02429 0.02894 Eigenvalues --- 0.03536 0.04412 0.04470 0.06962 0.07563 Eigenvalues --- 0.08541 0.08613 0.10195 0.10632 0.10739 Eigenvalues --- 0.10835 0.11124 0.11738 0.14823 0.14905 Eigenvalues --- 0.15890 0.17605 0.21694 0.26112 0.26433 Eigenvalues --- 0.26885 0.26953 0.27187 0.27963 0.27971 Eigenvalues --- 0.28121 0.36799 0.37830 0.38921 0.43218 Eigenvalues --- 0.50054 0.54712 0.61338 0.69435 0.75354 Eigenvalues --- 0.76811 Eigenvectors required to have negative eigenvalues: D29 D28 D30 R11 A11 1 0.49191 0.47669 0.44425 0.37213 -0.28647 D27 D12 D22 D21 D11 1 -0.10622 0.10393 -0.10159 -0.09753 0.09675 RFO step: Lambda0=1.249139064D-06 Lambda=-1.20654993D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07452430 RMS(Int)= 0.00225100 Iteration 2 RMS(Cart)= 0.00462448 RMS(Int)= 0.00031613 Iteration 3 RMS(Cart)= 0.00001041 RMS(Int)= 0.00031600 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75315 0.00056 0.00000 0.00197 0.00200 2.75515 R2 2.06089 -0.00012 0.00000 -0.00025 -0.00025 2.06064 R3 2.54558 0.00031 0.00000 -0.00102 -0.00088 2.54470 R4 2.81121 0.00006 0.00000 0.00049 0.00046 2.81167 R5 2.53937 -0.00020 0.00000 -0.00035 -0.00035 2.53902 R6 2.78479 -0.00011 0.00000 -0.00010 -0.00024 2.78455 R7 2.05710 -0.00009 0.00000 -0.00023 -0.00023 2.05688 R8 2.54749 -0.00132 0.00000 -0.00241 -0.00251 2.54498 R9 2.65753 -0.00158 0.00000 -0.00448 -0.00448 2.65305 R10 2.65908 -0.00031 0.00000 -0.00221 -0.00221 2.65686 R11 10.06464 0.00011 0.00000 0.17565 0.17565 10.24029 R12 2.53932 -0.00029 0.00000 -0.00034 -0.00034 2.53898 R13 2.78241 -0.00056 0.00000 0.00074 0.00085 2.78326 R14 2.04042 -0.00003 0.00000 -0.00011 -0.00011 2.04031 R15 2.04032 -0.00001 0.00000 -0.00022 -0.00022 2.04010 R16 2.04051 0.00001 0.00000 0.00003 0.00003 2.04053 R17 2.03958 0.00002 0.00000 0.00007 0.00007 2.03965 R18 2.05951 -0.00008 0.00000 -0.00024 -0.00024 2.05927 R19 2.06423 0.00023 0.00000 -0.00009 -0.00009 2.06414 A1 2.06026 -0.00026 0.00000 -0.00249 -0.00263 2.05763 A2 2.10519 0.00020 0.00000 0.00131 0.00158 2.10676 A3 2.11772 0.00006 0.00000 0.00120 0.00107 2.11878 A4 2.14288 -0.00021 0.00000 -0.00096 -0.00093 2.14195 A5 2.04490 0.00014 0.00000 0.00012 0.00004 2.04494 A6 2.09541 0.00007 0.00000 0.00084 0.00088 2.09628 A7 2.04916 0.00003 0.00000 -0.00085 -0.00086 2.04831 A8 2.10526 0.00006 0.00000 0.00048 0.00050 2.10576 A9 2.12876 -0.00009 0.00000 0.00037 0.00036 2.12912 A10 2.40999 0.00038 0.00000 0.01378 0.01378 2.42377 A11 0.45475 0.00031 0.00000 -0.04683 -0.04683 0.40793 A12 2.14317 -0.00009 0.00000 -0.00122 -0.00131 2.14186 A13 2.04266 0.00020 0.00000 0.00118 0.00136 2.04402 A14 2.09736 -0.00011 0.00000 0.00004 -0.00005 2.09731 A15 2.15986 -0.00003 0.00000 -0.00034 -0.00034 2.15952 A16 2.15148 -0.00001 0.00000 0.00025 0.00025 2.15172 A17 1.97184 0.00004 0.00000 0.00010 0.00010 1.97194 A18 2.15879 -0.00005 0.00000 -0.00032 -0.00032 2.15847 A19 2.15345 0.00002 0.00000 0.00003 0.00003 2.15349 A20 1.97094 0.00003 0.00000 0.00029 0.00029 1.97123 A21 2.13283 -0.00006 0.00000 -0.00071 -0.00086 2.13197 A22 2.03019 0.00003 0.00000 -0.00013 -0.00006 2.03013 A23 2.12013 0.00003 0.00000 0.00087 0.00094 2.12107 A24 1.52749 0.00059 0.00000 0.00770 0.00716 1.53465 A25 2.13548 -0.00054 0.00000 -0.00238 -0.00300 2.13248 A26 2.09517 0.00139 0.00000 0.01701 0.01637 2.11154 A27 2.20975 -0.00009 0.00000 0.04737 0.04695 2.25670 A28 0.95964 0.00038 0.00000 -0.04134 -0.03993 0.91971 A29 2.05246 -0.00085 0.00000 -0.01453 -0.01330 2.03916 D1 -0.00784 0.00004 0.00000 0.01116 0.01110 0.00325 D2 3.13208 0.00009 0.00000 0.01472 0.01458 -3.13653 D3 3.13917 -0.00003 0.00000 0.00810 0.00809 -3.13593 D4 -0.00410 0.00002 0.00000 0.01166 0.01157 0.00748 D5 2.31465 0.00008 0.00000 0.07104 0.07062 2.38527 D6 -0.00276 -0.00001 0.00000 0.00458 0.00464 0.00188 D7 3.12594 0.00023 0.00000 0.01316 0.01315 3.13909 D8 -0.82135 0.00001 0.00000 0.06789 0.06753 -0.75382 D9 -3.13876 -0.00008 0.00000 0.00143 0.00154 -3.13722 D10 -0.01006 0.00016 0.00000 0.01000 0.01005 -0.00001 D11 0.00849 -0.00010 0.00000 0.03290 0.03286 0.04135 D12 -3.13504 -0.00003 0.00000 0.03153 0.03153 -3.10351 D13 -3.13582 -0.00016 0.00000 0.03052 0.03043 -3.10538 D14 0.00384 -0.00009 0.00000 0.02914 0.02911 0.03295 D15 0.00005 -0.00002 0.00000 0.00124 0.00122 0.00128 D16 3.13945 -0.00002 0.00000 0.00074 0.00072 3.14017 D17 -3.13875 0.00005 0.00000 0.00370 0.00372 -3.13503 D18 0.00065 0.00004 0.00000 0.00319 0.00322 0.00386 D19 -0.01075 0.00011 0.00000 -0.01488 -0.01482 -0.02557 D20 3.13859 0.00002 0.00000 -0.01856 -0.01852 3.12007 D21 3.12821 0.00005 0.00000 -0.01719 -0.01718 3.11103 D22 -0.00564 -0.00004 0.00000 -0.02088 -0.02088 -0.02652 D23 0.01100 -0.00008 0.00000 -0.00587 -0.00584 0.00516 D24 -3.13873 0.00002 0.00000 -0.00200 -0.00195 -3.14068 D25 -3.13234 -0.00002 0.00000 -0.00214 -0.00219 -3.13453 D26 0.00111 0.00007 0.00000 0.00172 0.00170 0.00281 D27 1.19245 0.00005 0.00000 0.00305 0.00305 1.19550 D28 0.24402 0.00045 0.00000 -0.09483 -0.09496 0.14905 D29 2.50295 0.00022 0.00000 -0.06467 -0.06346 2.43949 D30 -2.02423 -0.00066 0.00000 -0.13760 -0.13867 -2.16290 D31 -0.00203 0.00004 0.00000 0.00172 0.00174 -0.00028 D32 -3.13895 0.00004 0.00000 0.00088 0.00090 -3.13804 D33 3.14156 -0.00003 0.00000 0.00314 0.00311 -3.13851 D34 0.00464 -0.00003 0.00000 0.00230 0.00227 0.00691 D35 0.00256 0.00004 0.00000 -0.02496 -0.02494 -0.02238 D36 -1.98718 -0.00023 0.00000 -0.08329 -0.08386 -2.07104 D37 -3.12644 -0.00020 0.00000 -0.03355 -0.03332 3.12342 D38 -3.14091 0.00011 0.00000 -0.02630 -0.02624 3.11604 D39 1.15254 -0.00017 0.00000 -0.08463 -0.08516 1.06738 D40 0.01327 -0.00014 0.00000 -0.03489 -0.03462 -0.02135 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.414900 0.001800 NO RMS Displacement 0.078432 0.001200 NO Predicted change in Energy=-6.603937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389160 -0.872577 1.039152 2 6 0 -1.822420 0.961059 0.950556 3 6 0 0.182233 0.099114 2.106229 4 1 0 1.239050 -1.550455 1.124225 5 1 0 0.892901 0.095652 2.930648 6 16 0 3.199518 -1.376210 -1.985069 7 8 0 3.915380 -1.439293 -3.191135 8 8 0 2.251452 -2.133995 -1.275397 9 6 0 -1.595374 -0.012601 -0.151353 10 6 0 -2.385432 -0.079031 -1.236054 11 1 0 -3.240216 0.561051 -1.395290 12 1 0 -2.231062 -0.783740 -2.039197 13 6 0 -2.860636 1.813803 0.963911 14 1 0 -3.607090 1.860469 0.185061 15 1 0 -3.036247 2.523358 1.758051 16 6 0 -0.853232 0.959022 2.060479 17 1 0 -1.020905 1.691557 2.849637 18 6 0 -0.445640 -0.923155 -0.016251 19 1 0 -0.293466 -1.647748 -0.819319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874223 0.000000 3 C 1.457963 2.469244 0.000000 4 H 1.090444 3.963642 2.191409 0.000000 5 H 2.183800 3.470254 1.088452 2.468330 0.000000 6 S 4.159047 6.269017 5.293327 3.679878 5.625934 7 O 5.536309 7.472459 6.660717 5.079117 6.997690 8 O 3.227451 5.579485 4.550147 2.669018 4.950536 9 C 2.468853 1.487873 2.875595 3.467860 3.962570 10 C 3.674866 2.485967 4.218471 4.568684 5.304657 11 H 4.599366 2.770045 4.918047 5.556099 6.001083 12 H 4.043475 3.485676 4.877293 4.757811 5.935642 13 C 4.217046 1.343594 3.674793 5.305786 4.572651 14 H 4.916200 2.140086 4.599155 6.000125 5.559024 15 H 4.876742 2.136868 4.044355 5.939348 4.765181 16 C 2.437499 1.473519 1.346745 3.398778 2.133444 17 H 3.441065 2.186907 2.129806 4.312202 2.493217 18 C 1.346598 2.525965 2.438069 2.128937 3.393210 19 H 2.126214 3.503717 3.440443 2.476981 4.302228 6 7 8 9 10 6 S 0.000000 7 O 1.403935 0.000000 8 O 1.405952 2.630840 0.000000 9 C 5.311585 6.453227 4.534518 0.000000 10 C 5.782332 6.735940 5.071993 1.343570 0.000000 11 H 6.750629 7.643886 6.118501 2.140552 1.079683 12 H 5.463072 6.287723 4.743365 2.136050 1.079576 13 C 7.456416 8.588448 6.836158 2.486052 2.940831 14 H 7.843179 8.881142 7.239557 2.769218 2.696976 15 H 8.252415 9.408622 7.671539 3.486120 4.020032 16 C 6.184218 7.488059 5.507621 2.527257 3.780519 17 H 7.113196 8.405954 6.508385 3.498587 4.657230 18 C 4.167574 5.418928 3.213392 1.472837 2.441978 19 H 3.692376 4.835633 2.630789 2.194276 2.647803 11 12 13 14 15 11 H 0.000000 12 H 1.800408 0.000000 13 C 2.698018 4.020231 0.000000 14 H 2.078604 3.719223 1.079805 0.000000 15 H 3.719652 5.099443 1.079335 1.799883 0.000000 16 C 4.218817 4.662937 2.441881 3.451599 2.702622 17 H 4.921666 5.611798 2.637331 3.717102 2.438249 18 C 3.451705 2.701755 3.779400 4.217091 4.662386 19 H 3.727448 2.447221 4.663969 4.929145 5.618168 16 17 18 19 16 C 0.000000 17 H 1.089721 0.000000 18 C 2.832231 3.921857 0.000000 19 H 3.924516 5.014117 1.092296 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 -0.476244 -1.166844 -0.696932 2 6 0 -2.868526 0.062038 0.316967 3 6 0 -1.522860 -1.970494 -0.076935 4 1 0 0.408258 -1.682630 -1.072018 5 1 0 -1.360687 -3.045293 -0.020049 6 16 0 3.399118 -0.067486 0.337790 7 8 0 4.573196 0.583020 0.749395 8 8 0 2.591364 -0.169948 -0.808393 9 6 0 -1.788385 0.884768 -0.291456 10 6 0 -1.860625 2.223060 -0.385994 11 1 0 -2.698783 2.804694 -0.032570 12 1 0 -1.083986 2.828536 -0.828391 13 6 0 -4.015211 0.592213 0.774430 14 1 0 -4.243993 1.646840 0.737040 15 1 0 -4.806069 0.005534 1.216377 16 6 0 -2.641384 -1.391503 0.399927 17 1 0 -3.432201 -1.978216 0.866691 18 6 0 -0.603980 0.169950 -0.796894 19 1 0 0.178367 0.776605 -1.258428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9679494 0.3558189 0.3228362 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 309.1747317634 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001727 -0.000557 0.002858 Ang= 0.39 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) = -0.140781860960E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9996 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 0.000035174 -0.000016257 0.000047406 2 6 -0.000055444 -0.000063497 -0.000040144 3 6 0.000194041 -0.000197599 -0.000060078 4 1 0.000006863 0.000010630 -0.000012966 5 1 0.000009549 -0.000013776 0.000012279 6 16 0.000067467 0.000104305 0.000163522 7 8 -0.000019120 -0.000086964 -0.000159449 8 8 -0.000067071 -0.000047563 -0.000002520 9 6 -0.000004756 0.000027625 0.000033451 10 6 -0.000019283 -0.000052636 -0.000022528 11 1 -0.000011628 0.000013275 -0.000005442 12 1 -0.000003473 -0.000005412 -0.000008421 13 6 0.000015858 0.000072977 0.000016918 14 1 -0.000009877 -0.000000018 -0.000009589 15 1 -0.000002729 -0.000000143 -0.000001468 16 6 -0.000149869 0.000148519 -0.000001989 17 1 -0.000037609 -0.000019975 0.000048331 18 6 -0.000104209 0.000151024 -0.000048574 19 1 0.000156115 -0.000024516 0.000051260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197599 RMS 0.000072571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246275 RMS 0.000050074 Search for a saddle point. Step number 67 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 56 57 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00327 -0.00002 0.00040 0.00555 0.00605 Eigenvalues --- 0.00927 0.01175 0.01676 0.01785 0.01897 Eigenvalues --- 0.01971 0.02052 0.02278 0.02430 0.02882 Eigenvalues --- 0.03514 0.04412 0.04470 0.06963 0.07511 Eigenvalues --- 0.08541 0.08613 0.10191 0.10630 0.10734 Eigenvalues --- 0.10832 0.11116 0.11576 0.14824 0.14888 Eigenvalues --- 0.15853 0.17597 0.21541 0.26108 0.26431 Eigenvalues --- 0.26885 0.26952 0.27171 0.27962 0.27971 Eigenvalues --- 0.28120 0.36770 0.37808 0.38911 0.43181 Eigenvalues --- 0.50042 0.54696 0.61282 0.69406 0.75351 Eigenvalues --- 0.76807 Eigenvectors required to have negative eigenvalues: D29 D28 D30 R11 A11 1 0.48803 0.46568 0.44235 0.43780 -0.27947 D27 D22 D21 D36 D20 1 -0.20196 -0.06412 -0.05773 -0.05642 -0.04914 RFO step: Lambda0=2.641149229D-07 Lambda=-9.81235185D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.07001009 RMS(Int)= 0.00967692 Iteration 2 RMS(Cart)= 0.01880500 RMS(Int)= 0.00043877 Iteration 3 RMS(Cart)= 0.00004776 RMS(Int)= 0.00043732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75515 -0.00008 0.00000 -0.00054 -0.00052 2.75463 R2 2.06064 0.00000 0.00000 -0.00113 -0.00113 2.05951 R3 2.54470 0.00001 0.00000 0.00031 0.00052 2.54522 R4 2.81167 0.00002 0.00000 -0.00001 -0.00003 2.81164 R5 2.53902 0.00004 0.00000 0.00007 0.00007 2.53909 R6 2.78455 0.00005 0.00000 -0.00027 -0.00049 2.78406 R7 2.05688 0.00002 0.00000 0.00010 0.00010 2.05697 R8 2.54498 0.00025 0.00000 0.00055 0.00037 2.54535 R9 2.65305 0.00014 0.00000 0.00251 0.00251 2.65557 R10 2.65686 0.00007 0.00000 0.00081 0.00081 2.65767 R11 10.24029 -0.00001 0.00000 0.27226 0.27226 10.51255 R12 2.53898 0.00005 0.00000 0.00003 0.00003 2.53901 R13 2.78326 0.00005 0.00000 -0.00031 -0.00011 2.78315 R14 2.04031 0.00002 0.00000 0.00003 0.00003 2.04034 R15 2.04010 0.00001 0.00000 0.00009 0.00009 2.04019 R16 2.04053 0.00001 0.00000 -0.00008 -0.00008 2.04046 R17 2.03965 0.00000 0.00000 -0.00007 -0.00007 2.03957 R18 2.05927 0.00003 0.00000 0.00000 0.00000 2.05927 R19 2.06414 0.00000 0.00000 0.00108 0.00108 2.06522 A1 2.05763 0.00001 0.00000 -0.00019 -0.00042 2.05721 A2 2.10676 0.00000 0.00000 -0.00033 0.00014 2.10690 A3 2.11878 0.00000 0.00000 0.00051 0.00028 2.11907 A4 2.14195 0.00005 0.00000 0.00012 0.00013 2.14209 A5 2.04494 -0.00003 0.00000 -0.00007 -0.00011 2.04483 A6 2.09628 -0.00003 0.00000 -0.00003 -0.00002 2.09627 A7 2.04831 0.00000 0.00000 0.00016 0.00014 2.04845 A8 2.10576 -0.00001 0.00000 0.00009 0.00013 2.10588 A9 2.12912 0.00002 0.00000 -0.00025 -0.00027 2.12885 A10 2.42377 -0.00009 0.00000 -0.00495 -0.00495 2.41882 A11 0.40793 0.00011 0.00000 -0.07607 -0.07607 0.33186 A12 2.14186 0.00003 0.00000 0.00014 -0.00006 2.14180 A13 2.04402 0.00001 0.00000 0.00026 0.00066 2.04467 A14 2.09731 -0.00003 0.00000 -0.00039 -0.00059 2.09671 A15 2.15952 0.00000 0.00000 -0.00002 -0.00002 2.15950 A16 2.15172 0.00001 0.00000 -0.00038 -0.00038 2.15134 A17 1.97194 0.00000 0.00000 0.00039 0.00039 1.97234 A18 2.15847 0.00000 0.00000 0.00002 0.00002 2.15849 A19 2.15349 0.00000 0.00000 -0.00012 -0.00012 2.15336 A20 1.97123 0.00000 0.00000 0.00010 0.00010 1.97133 A21 2.13197 -0.00001 0.00000 0.00029 0.00010 2.13207 A22 2.03013 0.00000 0.00000 0.00010 0.00020 2.03033 A23 2.12107 0.00001 0.00000 -0.00039 -0.00029 2.12078 A24 1.53465 0.00000 0.00000 0.02786 0.02673 1.56138 A25 2.13248 0.00004 0.00000 0.00040 -0.00050 2.13197 A26 2.11154 -0.00013 0.00000 -0.00580 -0.00658 2.10496 A27 2.25670 0.00005 0.00000 0.03861 0.03728 2.29398 A28 0.91971 -0.00012 0.00000 -0.08233 -0.08113 0.83858 A29 2.03916 0.00009 0.00000 0.00539 0.00705 2.04621 D1 0.00325 0.00000 0.00000 -0.00812 -0.00820 -0.00495 D2 -3.13653 0.00001 0.00000 -0.00935 -0.00952 3.13713 D3 -3.13593 -0.00002 0.00000 -0.00741 -0.00742 3.13984 D4 0.00748 0.00000 0.00000 -0.00864 -0.00874 -0.00126 D5 2.38527 0.00008 0.00000 0.07667 0.07603 2.46130 D6 0.00188 0.00000 0.00000 0.00062 0.00069 0.00257 D7 3.13909 0.00001 0.00000 -0.00548 -0.00538 3.13370 D8 -0.75382 0.00007 0.00000 0.07740 0.07684 -0.67698 D9 -3.13722 -0.00002 0.00000 0.00136 0.00150 -3.13571 D10 -0.00001 -0.00001 0.00000 -0.00474 -0.00457 -0.00458 D11 0.04135 -0.00004 0.00000 -0.02707 -0.02714 0.01420 D12 -3.10351 -0.00002 0.00000 -0.02576 -0.02578 -3.12929 D13 -3.10538 -0.00004 0.00000 -0.02465 -0.02478 -3.13016 D14 0.03295 -0.00002 0.00000 -0.02334 -0.02342 0.00953 D15 0.00128 0.00000 0.00000 -0.00054 -0.00057 0.00071 D16 3.14017 0.00000 0.00000 0.00001 -0.00002 3.14015 D17 -3.13503 0.00000 0.00000 -0.00303 -0.00300 -3.13803 D18 0.00386 0.00000 0.00000 -0.00249 -0.00246 0.00141 D19 -0.02557 0.00002 0.00000 0.01672 0.01677 -0.00880 D20 3.12007 0.00004 0.00000 0.01541 0.01544 3.13551 D21 3.11103 0.00002 0.00000 0.01907 0.01906 3.13009 D22 -0.02652 0.00003 0.00000 0.01776 0.01774 -0.00878 D23 0.00516 -0.00001 0.00000 -0.00062 -0.00058 0.00458 D24 -3.14068 -0.00003 0.00000 0.00075 0.00081 -3.13987 D25 -3.13453 0.00001 0.00000 -0.00191 -0.00197 -3.13650 D26 0.00281 -0.00001 0.00000 -0.00053 -0.00057 0.00223 D27 1.19550 -0.00005 0.00000 -0.13075 -0.13075 1.06476 D28 0.14905 -0.00006 0.00000 -0.13318 -0.13345 0.01561 D29 2.43949 0.00003 0.00000 -0.07733 -0.07548 2.36401 D30 -2.16290 0.00004 0.00000 -0.15645 -0.15804 -2.32094 D31 -0.00028 0.00001 0.00000 -0.00099 -0.00096 -0.00124 D32 -3.13804 0.00001 0.00000 -0.00030 -0.00027 -3.13831 D33 -3.13851 0.00000 0.00000 -0.00233 -0.00236 -3.14088 D34 0.00691 -0.00001 0.00000 -0.00164 -0.00167 0.00524 D35 -0.02238 0.00001 0.00000 0.01550 0.01553 -0.00686 D36 -2.07104 -0.00009 0.00000 -0.07659 -0.07708 -2.14812 D37 3.12342 0.00000 0.00000 0.02139 0.02144 -3.13833 D38 3.11604 0.00003 0.00000 0.01677 0.01685 3.13289 D39 1.06738 -0.00007 0.00000 -0.07531 -0.07576 0.99162 D40 -0.02135 0.00002 0.00000 0.02266 0.02276 0.00142 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.375334 0.001800 NO RMS Displacement 0.083376 0.001200 NO Predicted change in Energy=-3.967554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402205 -0.826584 1.072145 2 6 0 -1.845357 0.962502 0.972679 3 6 0 0.149562 0.115190 2.155699 4 1 0 1.269117 -1.481447 1.158080 5 1 0 0.841362 0.108395 2.996060 6 16 0 3.236920 -1.445525 -2.120772 7 8 0 4.023523 -1.637912 -3.269256 8 8 0 2.197197 -2.096792 -1.433218 9 6 0 -1.583756 0.005009 -0.135696 10 6 0 -2.363477 -0.073038 -1.227102 11 1 0 -3.234434 0.544685 -1.387118 12 1 0 -2.183626 -0.766257 -2.034992 13 6 0 -2.889414 1.808246 0.970915 14 1 0 -3.615970 1.860767 0.173889 15 1 0 -3.089762 2.505946 1.769636 16 6 0 -0.902950 0.954178 2.105063 17 1 0 -1.103969 1.664765 2.906402 18 6 0 -0.412250 -0.877073 0.000614 19 1 0 -0.216946 -1.578776 -0.814144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874414 0.000000 3 C 1.457689 2.469246 0.000000 4 H 1.089846 3.963232 2.190410 0.000000 5 H 2.183689 3.470163 1.088504 2.467537 0.000000 6 S 4.314327 6.418534 5.500529 3.824188 5.859637 7 O 5.711388 7.694148 6.892828 5.216564 7.240851 8 O 3.333506 5.611583 4.686789 2.820427 5.130267 9 C 2.468697 1.487858 2.875243 3.467317 3.962295 10 C 3.674693 2.485926 4.218310 4.568200 5.304622 11 H 4.599292 2.769972 4.918073 5.555646 6.001226 12 H 4.042828 3.485559 4.876742 4.756957 5.935239 13 C 4.217503 1.343630 3.674987 5.305703 4.572680 14 H 4.916751 2.140097 4.599330 6.000257 5.559070 15 H 4.877098 2.136798 4.044500 5.939118 4.765092 16 C 2.437511 1.473260 1.346939 3.398075 2.133506 17 H 3.440913 2.186805 2.129807 4.311242 2.492918 18 C 1.346872 2.526409 2.438157 2.128847 3.393433 19 H 2.123023 3.507500 3.438578 2.471341 4.299328 6 7 8 9 10 6 S 0.000000 7 O 1.405265 0.000000 8 O 1.406380 2.630033 0.000000 9 C 5.411423 6.630231 4.516275 0.000000 10 C 5.834965 6.885709 4.993777 1.343587 0.000000 11 H 6.810111 7.809232 6.040044 2.140571 1.079699 12 H 5.463614 6.388418 4.617799 2.135889 1.079623 13 C 7.594572 8.811569 6.848561 2.486160 2.940598 14 H 7.947272 9.080630 7.213735 2.769399 2.696500 15 H 8.412866 9.651985 7.706841 3.486119 4.019837 16 C 6.383947 7.737723 5.607027 2.526938 3.780428 17 H 7.334147 8.679724 6.624146 3.498477 4.657486 18 C 4.259092 5.563004 3.217577 1.472778 2.441526 19 H 3.695162 4.900270 2.545521 2.199281 2.654313 11 12 13 14 15 11 H 0.000000 12 H 1.800696 0.000000 13 C 2.697396 4.020160 0.000000 14 H 2.077110 3.719142 1.079764 0.000000 15 H 3.719216 5.099372 1.079296 1.799877 0.000000 16 C 4.218866 4.662626 2.441673 3.451350 2.702341 17 H 4.922171 5.611854 2.637141 3.716879 2.437867 18 C 3.451364 2.700694 3.780048 4.217773 4.662974 19 H 3.733981 2.453260 4.669094 4.935588 5.622628 16 17 18 19 16 C 0.000000 17 H 1.089719 0.000000 18 C 2.832485 3.922119 0.000000 19 H 3.925331 5.014961 1.092869 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 -0.548452 -1.212683 -0.652596 2 6 0 -2.925529 0.091665 0.301571 3 6 0 -1.646175 -1.984863 -0.083738 4 1 0 0.331176 -1.755705 -0.997774 5 1 0 -1.527317 -3.065960 -0.039663 6 16 0 3.491020 -0.064190 0.335861 7 8 0 4.751394 0.475148 0.644636 8 8 0 2.585783 -0.080809 -0.740324 9 6 0 -1.802423 0.879828 -0.273887 10 6 0 -1.831475 2.219410 -0.373391 11 1 0 -2.662981 2.826824 -0.048742 12 1 0 -1.023047 2.799772 -0.791972 13 6 0 -4.057609 0.660239 0.749299 14 1 0 -4.242593 1.723817 0.727524 15 1 0 -4.879073 0.098693 1.167321 16 6 0 -2.757750 -1.370635 0.365005 17 1 0 -3.585948 -1.933991 0.794197 18 6 0 -0.624942 0.129052 -0.741810 19 1 0 0.202165 0.706804 -1.161879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273872 0.3410751 0.3091985 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 307.9533743600 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000431 -0.001517 0.005819 Ang= 0.69 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) = -0.141202825204E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9996 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 -0.000027076 0.000062285 -0.000045422 2 6 -0.000068885 -0.000082367 -0.000099028 3 6 0.000062701 0.000017946 0.000090529 4 1 -0.000100673 0.000015699 0.000163497 5 1 -0.000017765 -0.000013847 -0.000000200 6 16 0.000386545 -0.000250106 -0.000648175 7 8 -0.000585524 0.000123508 0.000771306 8 8 -0.000056500 0.000134452 -0.000097256 9 6 0.000058909 -0.000326961 -0.000212673 10 6 -0.000052597 -0.000071911 -0.000033255 11 1 0.000003673 0.000003832 -0.000013933 12 1 0.000004536 -0.000006284 -0.000006318 13 6 -0.000001574 0.000049572 0.000003625 14 1 -0.000006562 0.000003195 -0.000007040 15 1 -0.000005320 0.000002724 -0.000003720 16 6 0.000059751 -0.000003479 0.000158157 17 1 -0.000029788 -0.000018888 0.000025161 18 6 0.000807135 0.000301995 0.000263407 19 1 -0.000430984 0.000058635 -0.000308663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807135 RMS 0.000228975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809797 RMS 0.000153650 Search for a saddle point. Step number 68 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 61 62 63 64 65 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00345 -0.00012 0.00023 0.00552 0.00606 Eigenvalues --- 0.00923 0.01169 0.01669 0.01757 0.01894 Eigenvalues --- 0.01967 0.02043 0.02278 0.02431 0.02869 Eigenvalues --- 0.03484 0.04412 0.04469 0.06958 0.07458 Eigenvalues --- 0.08541 0.08612 0.10192 0.10629 0.10732 Eigenvalues --- 0.10833 0.11111 0.11470 0.14818 0.14899 Eigenvalues --- 0.15873 0.17595 0.21420 0.26111 0.26430 Eigenvalues --- 0.26884 0.26952 0.27167 0.27961 0.27970 Eigenvalues --- 0.28120 0.36770 0.37811 0.38913 0.43181 Eigenvalues --- 0.50039 0.54689 0.61272 0.69399 0.75353 Eigenvalues --- 0.76806 Eigenvectors required to have negative eigenvalues: R11 D29 D28 D30 A11 1 0.55090 0.44387 0.38314 0.35108 -0.31785 D27 D36 D39 A28 A24 1 -0.26421 -0.10502 -0.09318 -0.08725 0.06812 RFO step: Lambda0=2.853306651D-05 Lambda=-2.34008237D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.12202422 RMS(Int)= 0.01546977 Iteration 2 RMS(Cart)= 0.02294217 RMS(Int)= 0.00085328 Iteration 3 RMS(Cart)= 0.00090372 RMS(Int)= 0.00074793 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00074793 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75463 0.00008 0.00000 -0.00077 -0.00045 2.75418 R2 2.05951 -0.00008 0.00000 -0.00168 -0.00168 2.05783 R3 2.54522 0.00012 0.00000 0.00011 0.00031 2.54553 R4 2.81164 0.00002 0.00000 -0.00019 -0.00047 2.81118 R5 2.53909 0.00005 0.00000 0.00020 0.00020 2.53930 R6 2.78406 0.00016 0.00000 -0.00006 -0.00027 2.78379 R7 2.05697 -0.00001 0.00000 0.00023 0.00023 2.05720 R8 2.54535 0.00001 0.00000 0.00136 0.00146 2.54681 R9 2.65557 -0.00081 0.00000 0.00432 0.00432 2.65988 R10 2.65767 -0.00007 0.00000 0.00200 0.00200 2.65967 R11 10.51255 -0.00022 0.00000 0.23908 0.23908 10.75163 R12 2.53901 0.00007 0.00000 0.00019 0.00019 2.53920 R13 2.78315 -0.00023 0.00000 -0.00066 -0.00077 2.78238 R14 2.04034 0.00000 0.00000 0.00007 0.00007 2.04040 R15 2.04019 0.00001 0.00000 0.00025 0.00025 2.04044 R16 2.04046 0.00001 0.00000 -0.00010 -0.00010 2.04036 R17 2.03957 0.00000 0.00000 -0.00011 -0.00011 2.03947 R18 2.05927 0.00001 0.00000 0.00008 0.00008 2.05935 R19 2.06522 0.00012 0.00000 0.00200 0.00200 2.06723 A1 2.05721 -0.00014 0.00000 -0.00152 -0.00140 2.05582 A2 2.10690 0.00001 0.00000 -0.00150 -0.00174 2.10516 A3 2.11907 0.00013 0.00000 0.00302 0.00314 2.12221 A4 2.14209 0.00000 0.00000 0.00057 0.00116 2.14325 A5 2.04483 0.00002 0.00000 -0.00034 -0.00157 2.04326 A6 2.09627 -0.00002 0.00000 -0.00021 0.00039 2.09666 A7 2.04845 0.00002 0.00000 0.00004 0.00019 2.04864 A8 2.10588 -0.00003 0.00000 0.00031 0.00001 2.10589 A9 2.12885 0.00002 0.00000 -0.00035 -0.00020 2.12865 A10 2.41882 0.00009 0.00000 -0.01418 -0.01418 2.40464 A11 0.33186 -0.00063 0.00000 -0.06066 -0.06066 0.27120 A12 2.14180 0.00006 0.00000 0.00067 0.00127 2.14307 A13 2.04467 0.00003 0.00000 -0.00003 -0.00127 2.04340 A14 2.09671 -0.00009 0.00000 -0.00062 -0.00002 2.09669 A15 2.15950 0.00002 0.00000 0.00012 0.00012 2.15962 A16 2.15134 -0.00001 0.00000 -0.00059 -0.00059 2.15075 A17 1.97234 0.00000 0.00000 0.00046 0.00046 1.97280 A18 2.15849 0.00000 0.00000 0.00012 0.00012 2.15861 A19 2.15336 0.00001 0.00000 -0.00016 -0.00016 2.15320 A20 1.97133 -0.00001 0.00000 0.00004 0.00004 1.97137 A21 2.13207 -0.00005 0.00000 0.00051 -0.00032 2.13175 A22 2.03033 0.00002 0.00000 0.00019 0.00060 2.03093 A23 2.12078 0.00003 0.00000 -0.00069 -0.00028 2.12050 A24 1.56138 0.00025 0.00000 0.09806 0.09721 1.65859 A25 2.13197 0.00002 0.00000 0.00183 0.00102 2.13300 A26 2.10496 0.00040 0.00000 -0.00455 -0.00275 2.10221 A27 2.29398 -0.00015 0.00000 -0.02533 -0.02763 2.26635 A28 0.83858 0.00009 0.00000 -0.11958 -0.12018 0.71840 A29 2.04621 -0.00042 0.00000 0.00267 0.00167 2.04787 D1 -0.00495 0.00003 0.00000 -0.03416 -0.03374 -0.03869 D2 3.13713 0.00005 0.00000 -0.03503 -0.03418 3.10295 D3 3.13984 -0.00003 0.00000 -0.03498 -0.03485 3.10499 D4 -0.00126 -0.00001 0.00000 -0.03586 -0.03529 -0.03655 D5 2.46130 0.00002 0.00000 0.06373 0.06685 2.52815 D6 0.00257 -0.00004 0.00000 0.00134 0.00074 0.00331 D7 3.13370 0.00008 0.00000 -0.00444 -0.00484 3.12886 D8 -0.67698 -0.00005 0.00000 0.06289 0.06571 -0.61127 D9 -3.13571 -0.00010 0.00000 0.00050 -0.00040 -3.13612 D10 -0.00458 0.00002 0.00000 -0.00529 -0.00598 -0.01056 D11 0.01420 -0.00007 0.00000 -0.12527 -0.12500 -0.11079 D12 -3.12929 -0.00003 0.00000 -0.11630 -0.11626 3.03764 D13 -3.13016 -0.00010 0.00000 -0.11493 -0.11441 3.03862 D14 0.00953 -0.00006 0.00000 -0.10596 -0.10567 -0.09614 D15 0.00071 -0.00002 0.00000 -0.00310 -0.00297 -0.00226 D16 3.14015 -0.00002 0.00000 -0.00035 -0.00022 3.13993 D17 -3.13803 0.00001 0.00000 -0.01374 -0.01387 3.13128 D18 0.00141 0.00002 0.00000 -0.01099 -0.01112 -0.00971 D19 -0.00880 0.00002 0.00000 0.07770 0.07741 0.06861 D20 3.13551 0.00005 0.00000 0.07150 0.07135 -3.07632 D21 3.13009 -0.00001 0.00000 0.08775 0.08771 -3.06538 D22 -0.00878 0.00002 0.00000 0.08156 0.08165 0.07287 D23 0.00458 0.00001 0.00000 -0.00633 -0.00644 -0.00186 D24 -3.13987 -0.00001 0.00000 0.00018 -0.00007 -3.13995 D25 -3.13650 0.00003 0.00000 -0.00725 -0.00690 3.13978 D26 0.00223 0.00001 0.00000 -0.00073 -0.00053 0.00170 D27 1.06476 -0.00028 0.00000 -0.29428 -0.29428 0.77047 D28 0.01561 0.00008 0.00000 -0.30769 -0.30877 -0.29317 D29 2.36401 0.00029 0.00000 -0.20592 -0.20676 2.15725 D30 -2.32094 -0.00017 0.00000 -0.28215 -0.28023 -2.60117 D31 -0.00124 0.00003 0.00000 -0.00266 -0.00278 -0.00402 D32 -3.13831 0.00002 0.00000 -0.00042 -0.00055 -3.13886 D33 -3.14088 -0.00001 0.00000 -0.01189 -0.01177 3.13054 D34 0.00524 -0.00002 0.00000 -0.00966 -0.00954 -0.00430 D35 -0.00686 0.00007 0.00000 0.07029 0.07048 0.06363 D36 -2.14812 -0.00023 0.00000 -0.08265 -0.08102 -2.22915 D37 -3.13833 -0.00005 0.00000 0.07593 0.07593 -3.06240 D38 3.13289 0.00010 0.00000 0.07902 0.07898 -3.07132 D39 0.99162 -0.00019 0.00000 -0.07392 -0.07253 0.91909 D40 0.00142 -0.00001 0.00000 0.08466 0.08442 0.08584 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.452833 0.001800 NO RMS Displacement 0.142944 0.001200 NO Predicted change in Energy=-1.399257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406117 -0.807410 1.182225 2 6 0 -1.845296 0.968645 0.982042 3 6 0 0.063435 0.089170 2.278982 4 1 0 1.290763 -1.432345 1.294840 5 1 0 0.692124 0.056814 3.167129 6 16 0 3.210423 -1.420330 -2.360401 7 8 0 4.009730 -1.748586 -3.471505 8 8 0 2.113246 -1.966097 -1.668146 9 6 0 -1.546887 -0.007924 -0.099739 10 6 0 -2.318802 -0.143171 -1.191231 11 1 0 -3.211801 0.436911 -1.369799 12 1 0 -2.110303 -0.851165 -1.979357 13 6 0 -2.835149 1.873068 0.893494 14 1 0 -3.487034 1.965411 0.037749 15 1 0 -3.060609 2.584597 1.673014 16 6 0 -0.993325 0.920036 2.182816 17 1 0 -1.260914 1.597034 2.993769 18 6 0 -0.352104 -0.851524 0.069721 19 1 0 -0.085636 -1.516857 -0.756721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874597 0.000000 3 C 1.457450 2.469572 0.000000 4 H 1.088956 3.962003 2.188579 0.000000 5 H 2.183696 3.470525 1.088624 2.466056 0.000000 6 S 4.559606 6.514555 5.805687 4.128684 6.251190 7 O 5.960624 7.842114 7.212398 5.496438 7.637895 8 O 3.518730 5.595200 4.899557 3.121002 5.430621 9 C 2.469177 1.487611 2.874174 3.467865 3.961033 10 C 3.674193 2.486656 4.215615 4.568532 5.301035 11 H 4.598967 2.771503 4.915454 5.555853 5.997401 12 H 4.041026 3.485946 4.872660 4.756616 5.929953 13 C 4.215938 1.343738 3.674733 5.301886 4.572729 14 H 4.914772 2.140218 4.598830 5.996030 5.558877 15 H 4.874913 2.136757 4.044009 5.934079 4.764984 16 C 2.437968 1.473118 1.347712 3.396948 2.134188 17 H 3.441226 2.187104 2.130370 4.309821 2.493329 18 C 1.347038 2.524869 2.436885 2.130090 3.392555 19 H 2.122416 3.506768 3.437592 2.471947 4.298599 6 7 8 9 10 6 S 0.000000 7 O 1.407549 0.000000 8 O 1.407436 2.626036 0.000000 9 C 5.453209 6.728648 4.437445 0.000000 10 C 5.793999 6.915730 4.815969 1.343689 0.000000 11 H 6.758373 7.832246 5.849751 2.140764 1.079735 12 H 5.364632 6.362914 4.379303 2.135757 1.079755 13 C 7.614674 8.889430 6.766669 2.486818 2.945830 14 H 7.878471 9.072492 7.051948 2.770763 2.705786 15 H 8.463671 9.758701 7.657738 3.486427 4.024289 16 C 6.617374 8.007712 5.728041 2.525391 3.777763 17 H 7.600295 8.987360 6.768627 3.496779 4.654210 18 C 4.349786 5.689517 3.215651 1.472373 2.441243 19 H 3.666758 4.918920 2.422312 2.200854 2.657601 11 12 13 14 15 11 H 0.000000 12 H 1.801111 0.000000 13 C 2.706826 4.024938 0.000000 14 H 2.096009 3.727896 1.079713 0.000000 15 H 3.727482 5.103662 1.079239 1.799812 0.000000 16 C 4.216173 4.659236 2.441913 3.451479 2.702652 17 H 4.918594 5.607774 2.639236 3.718785 2.441019 18 C 3.451108 2.699997 3.777236 4.214727 4.659772 19 H 3.737109 2.457084 4.666329 4.932229 5.619253 16 17 18 19 16 C 0.000000 17 H 1.089759 0.000000 18 C 2.831035 3.920641 0.000000 19 H 3.924695 5.014357 1.093929 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 -0.694400 -1.351500 -0.610440 2 6 0 -2.941981 0.186237 0.309913 3 6 0 -1.881567 -2.009753 -0.079877 4 1 0 0.143151 -1.979562 -0.910228 5 1 0 -1.878331 -3.097889 -0.047450 6 16 0 3.567826 -0.056755 0.362736 7 8 0 4.894880 0.387048 0.514923 8 8 0 2.569372 -0.036621 -0.629011 9 6 0 -1.766483 0.852704 -0.312187 10 6 0 -1.704749 2.179728 -0.513922 11 1 0 -2.496085 2.864259 -0.247401 12 1 0 -0.856345 2.670512 -0.966926 13 6 0 -3.975875 0.869704 0.829111 14 1 0 -4.036500 1.947669 0.838986 15 1 0 -4.833691 0.395792 1.281124 16 6 0 -2.934300 -1.286318 0.349918 17 1 0 -3.828034 -1.764213 0.750458 18 6 0 -0.644890 -0.009806 -0.719603 19 1 0 0.252064 0.482124 -1.107108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131086 0.3305988 0.2996795 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 306.8658150012 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.022626 -0.001925 0.012747 Ang= 2.98 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) = -0.142698781587E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9996 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 -0.000413563 0.000184329 -0.000117132 2 6 -0.000195867 0.000226466 -0.000052411 3 6 -0.000662490 0.000680226 0.000376235 4 1 -0.000204413 -0.000045755 0.000280224 5 1 -0.000068704 0.000036097 -0.000070135 6 16 0.000791430 -0.001178833 -0.001810951 7 8 -0.001314587 0.000787889 0.002000917 8 8 0.000063790 0.000385543 -0.000153075 9 6 -0.000235408 -0.000546819 -0.000376442 10 6 -0.000051583 0.000114306 0.000202445 11 1 0.000061167 -0.000028450 0.000024360 12 1 0.000027782 -0.000010632 0.000003310 13 6 0.000084108 -0.000198171 -0.000135127 14 1 0.000032561 -0.000029406 0.000027882 15 1 0.000005002 -0.000000013 -0.000002941 16 6 0.000735365 -0.000560346 0.000479012 17 1 0.000017670 -0.000031288 -0.000083426 18 6 0.002029590 0.000304147 -0.000010246 19 1 -0.000701851 -0.000089291 -0.000582498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029590 RMS 0.000593566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221039 RMS 0.000364072 Search for a saddle point. Step number 69 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 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00352 -0.00015 0.00025 0.00548 0.00605 Eigenvalues --- 0.00917 0.01141 0.01656 0.01737 0.01891 Eigenvalues --- 0.01964 0.02037 0.02277 0.02430 0.02862 Eigenvalues --- 0.03446 0.04412 0.04469 0.06962 0.07502 Eigenvalues --- 0.08541 0.08613 0.10192 0.10626 0.10736 Eigenvalues --- 0.10834 0.11111 0.11511 0.14791 0.14933 Eigenvalues --- 0.15955 0.17601 0.21322 0.26121 0.26429 Eigenvalues --- 0.26885 0.26953 0.27184 0.27956 0.27969 Eigenvalues --- 0.28120 0.36798 0.37822 0.38925 0.43217 Eigenvalues --- 0.50036 0.54683 0.61305 0.69416 0.75363 Eigenvalues --- 0.76808 Eigenvectors required to have negative eigenvalues: R11 D29 D27 A11 D28 1 0.62222 0.36929 -0.36157 -0.33814 0.26616 D30 D36 A28 D39 A24 1 0.26352 -0.13387 -0.13346 -0.11873 0.11376 RFO step: Lambda0=1.492895434D-04 Lambda=-4.19940063D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16513342 RMS(Int)= 0.04399025 Iteration 2 RMS(Cart)= 0.02214206 RMS(Int)= 0.00685145 Iteration 3 RMS(Cart)= 0.00424419 RMS(Int)= 0.00218491 Iteration 4 RMS(Cart)= 0.00010474 RMS(Int)= 0.00218295 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00218295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75418 0.00047 0.00000 0.00102 0.00133 2.75551 R2 2.05783 -0.00011 0.00000 0.00017 0.00017 2.05800 R3 2.54553 0.00018 0.00000 -0.00020 -0.00006 2.54547 R4 2.81118 0.00001 0.00000 0.00074 0.00066 2.81183 R5 2.53930 -0.00024 0.00000 -0.00073 -0.00073 2.53856 R6 2.78379 0.00021 0.00000 0.00048 0.00024 2.78403 R7 2.05720 -0.00010 0.00000 -0.00001 -0.00001 2.05719 R8 2.54681 -0.00090 0.00000 -0.00092 -0.00085 2.54596 R9 2.65988 -0.00222 0.00000 -0.00030 -0.00030 2.65959 R10 2.65967 -0.00027 0.00000 0.00044 0.00044 2.66011 R11 10.75163 -0.00037 0.00000 -0.00210 -0.00210 10.74953 R12 2.53920 -0.00022 0.00000 -0.00074 -0.00074 2.53846 R13 2.78238 -0.00011 0.00000 0.00052 0.00035 2.78273 R14 2.04040 -0.00007 0.00000 -0.00034 -0.00034 2.04006 R15 2.04044 0.00001 0.00000 0.00010 0.00010 2.04054 R16 2.04036 -0.00004 0.00000 -0.00033 -0.00033 2.04003 R17 2.03947 0.00000 0.00000 0.00006 0.00006 2.03953 R18 2.05935 -0.00009 0.00000 -0.00044 -0.00044 2.05891 R19 2.06723 0.00032 0.00000 0.00092 0.00092 2.06815 A1 2.05582 -0.00031 0.00000 -0.00285 -0.00268 2.05314 A2 2.10516 0.00020 0.00000 0.00018 -0.00016 2.10500 A3 2.12221 0.00011 0.00000 0.00267 0.00284 2.12505 A4 2.14325 -0.00027 0.00000 -0.00113 -0.00077 2.14247 A5 2.04326 0.00011 0.00000 -0.00174 -0.00247 2.04078 A6 2.09666 0.00016 0.00000 0.00282 0.00316 2.09981 A7 2.04864 0.00001 0.00000 -0.00071 -0.00063 2.04802 A8 2.10589 0.00005 0.00000 0.00015 -0.00001 2.10588 A9 2.12865 -0.00006 0.00000 0.00055 0.00063 2.12929 A10 2.40464 0.00054 0.00000 -0.00450 -0.00450 2.40014 A11 0.27120 -0.00131 0.00000 -0.01202 -0.01202 0.25917 A12 2.14307 -0.00019 0.00000 -0.00080 -0.00009 2.14298 A13 2.04340 0.00013 0.00000 -0.00216 -0.00354 2.03986 A14 2.09669 0.00006 0.00000 0.00291 0.00357 2.10026 A15 2.15962 0.00000 0.00000 -0.00006 -0.00006 2.15956 A16 2.15075 -0.00003 0.00000 -0.00043 -0.00043 2.15031 A17 1.97280 0.00003 0.00000 0.00048 0.00048 1.97328 A18 2.15861 -0.00003 0.00000 -0.00001 -0.00001 2.15860 A19 2.15320 0.00001 0.00000 -0.00026 -0.00026 2.15294 A20 1.97137 0.00002 0.00000 0.00027 0.00026 1.97163 A21 2.13175 -0.00008 0.00000 -0.00207 -0.00276 2.12899 A22 2.03093 0.00002 0.00000 0.00056 0.00090 2.03183 A23 2.12050 0.00006 0.00000 0.00149 0.00183 2.12233 A24 1.65859 0.00078 0.00000 0.16288 0.16075 1.81934 A25 2.13300 -0.00041 0.00000 -0.00203 -0.00236 2.13063 A26 2.10221 0.00091 0.00000 0.00908 0.01539 2.11759 A27 2.26635 -0.00024 0.00000 -0.08692 -0.08800 2.17835 A28 0.71840 0.00008 0.00000 -0.14480 -0.14513 0.57327 A29 2.04787 -0.00050 0.00000 -0.00699 -0.01297 2.03490 D1 -0.03869 0.00010 0.00000 -0.02676 -0.02552 -0.06421 D2 3.10295 0.00011 0.00000 -0.02702 -0.02452 3.07843 D3 3.10499 0.00001 0.00000 -0.02826 -0.02793 3.07706 D4 -0.03655 0.00002 0.00000 -0.02853 -0.02693 -0.06348 D5 2.52815 -0.00001 0.00000 0.05332 0.06298 2.59114 D6 0.00331 -0.00014 0.00000 -0.00532 -0.00682 -0.00351 D7 3.12886 0.00017 0.00000 -0.00093 -0.00266 3.12620 D8 -0.61127 -0.00010 0.00000 0.05177 0.06048 -0.55079 D9 -3.13612 -0.00023 0.00000 -0.00687 -0.00932 3.13775 D10 -0.01056 0.00007 0.00000 -0.00248 -0.00516 -0.01572 D11 -0.11079 -0.00008 0.00000 -0.11173 -0.11085 -0.22164 D12 3.03764 -0.00005 0.00000 -0.10358 -0.10345 2.93419 D13 3.03862 -0.00015 0.00000 -0.10397 -0.10234 2.93628 D14 -0.09614 -0.00012 0.00000 -0.09581 -0.09494 -0.19108 D15 -0.00226 -0.00003 0.00000 -0.00317 -0.00277 -0.00503 D16 3.13993 -0.00004 0.00000 -0.00046 -0.00006 3.13987 D17 3.13128 0.00005 0.00000 -0.01118 -0.01158 3.11970 D18 -0.00971 0.00004 0.00000 -0.00847 -0.00887 -0.01858 D19 0.06861 0.00000 0.00000 0.06780 0.06699 0.13560 D20 -3.07632 0.00003 0.00000 0.06197 0.06150 -3.01482 D21 -3.06538 -0.00007 0.00000 0.07536 0.07529 -2.99009 D22 0.07287 -0.00004 0.00000 0.06953 0.06980 0.14267 D23 -0.00186 0.00005 0.00000 -0.00505 -0.00545 -0.00732 D24 -3.13995 0.00001 0.00000 0.00108 0.00032 -3.13962 D25 3.13978 0.00006 0.00000 -0.00533 -0.00441 3.13538 D26 0.00170 0.00002 0.00000 0.00080 0.00137 0.00307 D27 0.77047 -0.00044 0.00000 -0.24890 -0.24890 0.52158 D28 -0.29317 0.00022 0.00000 -0.50564 -0.50786 -0.80103 D29 2.15725 0.00032 0.00000 -0.37825 -0.38325 1.77400 D30 -2.60117 -0.00020 0.00000 -0.41631 -0.40908 -3.01025 D31 -0.00402 0.00002 0.00000 -0.00357 -0.00394 -0.00795 D32 -3.13886 0.00001 0.00000 -0.00062 -0.00099 -3.13985 D33 3.13054 -0.00001 0.00000 -0.01198 -0.01161 3.11893 D34 -0.00430 -0.00002 0.00000 -0.00904 -0.00867 -0.01297 D35 0.06363 0.00018 0.00000 0.06805 0.06822 0.13185 D36 -2.22915 -0.00034 0.00000 -0.12455 -0.11952 -2.34866 D37 -3.06240 -0.00013 0.00000 0.06366 0.06400 -2.99840 D38 -3.07132 0.00021 0.00000 0.07600 0.07545 -2.99588 D39 0.91909 -0.00031 0.00000 -0.11660 -0.11229 0.80680 D40 0.08584 -0.00010 0.00000 0.07160 0.07122 0.15706 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.547946 0.001800 NO RMS Displacement 0.175790 0.001200 NO Predicted change in Energy=-2.807770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417027 -0.792898 1.327092 2 6 0 -1.825920 0.965427 0.979396 3 6 0 -0.038540 0.059373 2.419015 4 1 0 1.310686 -1.392658 1.493479 5 1 0 0.506088 0.000679 3.359771 6 16 0 3.019336 -1.337690 -2.650362 7 8 0 3.772150 -1.827119 -3.734098 8 8 0 2.041007 -1.823428 -1.762403 9 6 0 -1.464797 -0.023836 -0.071779 10 6 0 -2.199907 -0.207591 -1.180966 11 1 0 -3.107408 0.336270 -1.395671 12 1 0 -1.945092 -0.924471 -1.947211 13 6 0 -2.758351 1.914638 0.794577 14 1 0 -3.312603 2.038647 -0.123478 15 1 0 -3.028927 2.635839 1.550542 16 6 0 -1.093894 0.880640 2.255095 17 1 0 -1.446122 1.525183 3.059811 18 6 0 -0.253107 -0.828139 0.159145 19 1 0 0.086350 -1.452586 -0.673071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871134 0.000000 3 C 1.458151 2.467420 0.000000 4 H 1.089047 3.957669 2.187561 0.000000 5 H 2.183914 3.469176 1.088617 2.464105 0.000000 6 S 4.784239 6.477344 6.082843 4.482624 6.650515 7 O 6.159716 7.832861 7.479372 5.794404 8.020659 8 O 3.639269 5.499845 5.035247 3.364476 5.649779 9 C 2.467703 1.487959 2.871443 3.467998 3.957338 10 C 3.671686 2.486564 4.207450 4.569606 5.289998 11 H 4.594573 2.771100 4.903718 5.554812 5.981990 12 H 4.039552 3.485821 4.864856 4.760004 5.918467 13 C 4.206821 1.343349 3.671263 5.289965 4.571654 14 H 4.902238 2.139710 4.593613 5.980234 5.555964 15 H 4.866288 2.136284 4.041637 5.921510 4.765890 16 C 2.438196 1.473247 1.347264 3.395578 2.134147 17 H 3.441967 2.187624 2.130846 4.308965 2.495037 18 C 1.347004 2.522584 2.437361 2.131801 3.392245 19 H 2.131945 3.497744 3.444215 2.489283 4.307201 6 7 8 9 10 6 S 0.000000 7 O 1.407392 0.000000 8 O 1.407672 2.623823 0.000000 9 C 5.336923 6.640031 4.288053 0.000000 10 C 5.538659 6.693789 4.575407 1.343298 0.000000 11 H 6.474054 7.581346 5.595083 2.140219 1.079556 12 H 5.030976 6.057606 4.090387 2.135198 1.079805 13 C 7.471740 8.783910 6.598872 2.486270 2.952708 14 H 7.607775 8.841631 6.801679 2.769638 2.720653 15 H 8.367676 9.700518 7.520963 3.486015 4.029081 16 C 6.775186 8.178066 5.768871 2.523883 3.770148 17 H 7.793743 9.199211 6.828397 3.493804 4.642724 18 C 4.343023 5.688408 3.153713 1.472556 2.443565 19 H 3.539108 4.805754 2.268226 2.192929 2.652347 11 12 13 14 15 11 H 0.000000 12 H 1.801289 0.000000 13 C 2.722182 4.029805 0.000000 14 H 2.135104 3.738470 1.079537 0.000000 15 H 3.738228 5.107326 1.079270 1.799848 0.000000 16 C 4.204601 4.652132 2.443906 3.452717 2.705821 17 H 4.901501 5.596432 2.646678 3.725685 2.452901 18 C 3.452584 2.703485 3.768666 4.202244 4.651914 19 H 3.731253 2.455422 4.645914 4.903432 5.600413 16 17 18 19 16 C 0.000000 17 H 1.089527 0.000000 18 C 2.831934 3.921132 0.000000 19 H 3.925694 5.014977 1.094417 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 -0.871272 -1.533650 -0.507666 2 6 0 -2.899169 0.334043 0.294063 3 6 0 -2.161208 -2.000303 -0.013191 4 1 0 -0.116664 -2.284523 -0.737405 5 1 0 -2.316853 -3.076438 0.039674 6 16 0 3.568623 -0.000796 0.401529 7 8 0 4.933473 0.339100 0.352472 8 8 0 2.515157 -0.200846 -0.510463 9 6 0 -1.651177 0.803308 -0.366488 10 6 0 -1.441942 2.088494 -0.696588 11 1 0 -2.157076 2.877324 -0.518349 12 1 0 -0.539767 2.436179 -1.177396 13 6 0 -3.797343 1.175626 0.832215 14 1 0 -3.685923 2.249397 0.833317 15 1 0 -4.706140 0.846053 1.312104 16 6 0 -3.112979 -1.122182 0.358502 17 1 0 -4.081344 -1.453853 0.731773 18 6 0 -0.634454 -0.217647 -0.670373 19 1 0 0.334024 0.146420 -1.027101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9915983 0.3321578 0.2996304 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 307.0343699625 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998723 0.047076 -0.000435 0.018353 Ang= 5.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144810205630E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9996 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 -0.000304248 -0.000300982 -0.000698312 2 6 -0.000295261 0.000199511 -0.000241289 3 6 -0.000446134 0.000176718 0.000353032 4 1 -0.000309838 0.000080045 0.000060914 5 1 -0.000002469 0.000090916 -0.000086306 6 16 0.000761056 -0.001481003 -0.001408427 7 8 -0.001007931 0.001067791 0.001630791 8 8 0.000059196 0.000309536 -0.000405787 9 6 -0.000404857 0.000134307 0.000281360 10 6 -0.000064905 0.000140969 0.000106429 11 1 0.000048623 -0.000014558 0.000036446 12 1 -0.000002532 -0.000008343 0.000048587 13 6 0.000011660 -0.000135749 -0.000067965 14 1 0.000007549 -0.000046390 0.000031484 15 1 0.000006178 -0.000001541 -0.000010360 16 6 0.000312818 -0.000288720 0.000384947 17 1 0.000029753 0.000013186 -0.000095632 18 6 0.001282929 0.000776183 -0.000055229 19 1 0.000318410 -0.000711877 0.000135317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630791 RMS 0.000508100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002243138 RMS 0.000348441 Search for a saddle point. Step number 70 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 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00353 0.00000 0.00037 0.00526 0.00602 Eigenvalues --- 0.00909 0.01098 0.01646 0.01733 0.01889 Eigenvalues --- 0.01959 0.02035 0.02277 0.02430 0.02857 Eigenvalues --- 0.03408 0.04412 0.04469 0.06965 0.07548 Eigenvalues --- 0.08541 0.08613 0.10190 0.10622 0.10738 Eigenvalues --- 0.10835 0.11110 0.11527 0.14753 0.14944 Eigenvalues --- 0.16007 0.17598 0.21227 0.26125 0.26426 Eigenvalues --- 0.26885 0.26953 0.27192 0.27952 0.27968 Eigenvalues --- 0.28120 0.36808 0.37817 0.38925 0.43216 Eigenvalues --- 0.50037 0.54680 0.61320 0.69428 0.75366 Eigenvalues --- 0.76809 Eigenvectors required to have negative eigenvalues: R11 D27 A11 D29 A28 1 0.64065 -0.45165 -0.34662 0.22036 -0.19496 A24 D36 D39 D30 D5 1 0.18285 -0.17127 -0.15409 0.14794 0.08708 RFO step: Lambda0=3.167073774D-04 Lambda=-1.91922455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12873120 RMS(Int)= 0.02508484 Iteration 2 RMS(Cart)= 0.02018911 RMS(Int)= 0.00103898 Iteration 3 RMS(Cart)= 0.00137752 RMS(Int)= 0.00049606 Iteration 4 RMS(Cart)= 0.00000532 RMS(Int)= 0.00049604 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75551 0.00044 0.00000 -0.00024 -0.00004 2.75546 R2 2.05800 -0.00029 0.00000 0.00228 0.00228 2.06028 R3 2.54547 -0.00057 0.00000 -0.00121 -0.00102 2.54445 R4 2.81183 -0.00014 0.00000 0.00117 0.00094 2.81278 R5 2.53856 -0.00014 0.00000 -0.00073 -0.00073 2.53783 R6 2.78403 0.00015 0.00000 0.00114 0.00097 2.78500 R7 2.05719 -0.00008 0.00000 -0.00008 -0.00008 2.05711 R8 2.54596 -0.00033 0.00000 -0.00058 -0.00056 2.54540 R9 2.65959 -0.00224 0.00000 -0.00463 -0.00463 2.65495 R10 2.66011 -0.00040 0.00000 -0.00151 -0.00151 2.65861 R11 10.74953 0.00001 0.00000 -0.17950 -0.17950 10.57004 R12 2.53846 -0.00016 0.00000 -0.00055 -0.00055 2.53791 R13 2.78273 0.00055 0.00000 0.00197 0.00197 2.78469 R14 2.04006 -0.00006 0.00000 -0.00029 -0.00029 2.03977 R15 2.04054 -0.00003 0.00000 -0.00077 -0.00077 2.03977 R16 2.04003 -0.00004 0.00000 -0.00015 -0.00015 2.03988 R17 2.03953 -0.00001 0.00000 0.00013 0.00013 2.03966 R18 2.05891 -0.00007 0.00000 -0.00042 -0.00042 2.05849 R19 2.06815 0.00040 0.00000 -0.00197 -0.00197 2.06618 A1 2.05314 -0.00016 0.00000 0.00110 0.00108 2.05421 A2 2.10500 0.00018 0.00000 0.00203 0.00208 2.10708 A3 2.12505 -0.00003 0.00000 -0.00313 -0.00315 2.12189 A4 2.14247 -0.00010 0.00000 -0.00322 -0.00281 2.13966 A5 2.04078 -0.00011 0.00000 0.00350 0.00266 2.04344 A6 2.09981 0.00022 0.00000 -0.00019 0.00022 2.10004 A7 2.04802 -0.00002 0.00000 -0.00107 -0.00099 2.04703 A8 2.10588 0.00010 0.00000 0.00134 0.00118 2.10706 A9 2.12929 -0.00008 0.00000 -0.00027 -0.00019 2.12910 A10 2.40014 0.00024 0.00000 0.01150 0.01150 2.41165 A11 0.25917 -0.00154 0.00000 0.02168 0.02168 0.28085 A12 2.14298 -0.00034 0.00000 -0.00513 -0.00486 2.13812 A13 2.03986 0.00028 0.00000 0.00494 0.00435 2.04421 A14 2.10026 0.00006 0.00000 0.00031 0.00059 2.10085 A15 2.15956 -0.00002 0.00000 -0.00059 -0.00059 2.15897 A16 2.15031 -0.00002 0.00000 0.00057 0.00057 2.15088 A17 1.97328 0.00004 0.00000 0.00002 0.00002 1.97330 A18 2.15860 -0.00004 0.00000 -0.00016 -0.00016 2.15845 A19 2.15294 0.00002 0.00000 -0.00017 -0.00017 2.15277 A20 1.97163 0.00002 0.00000 0.00033 0.00033 1.97196 A21 2.12899 -0.00007 0.00000 0.00139 0.00085 2.12984 A22 2.03183 0.00000 0.00000 -0.00137 -0.00110 2.03073 A23 2.12233 0.00008 0.00000 0.00001 0.00028 2.12261 A24 1.81934 0.00043 0.00000 -0.00906 -0.00925 1.81009 A25 2.13063 -0.00039 0.00000 0.00045 -0.00058 2.13006 A26 2.11759 0.00004 0.00000 -0.01479 -0.01589 2.10170 A27 2.17835 0.00008 0.00000 0.04807 0.04650 2.22485 A28 0.57327 -0.00019 0.00000 -0.05042 -0.04948 0.52380 A29 2.03490 0.00035 0.00000 0.01448 0.01652 2.05142 D1 -0.06421 0.00013 0.00000 0.02692 0.02671 -0.03750 D2 3.07843 0.00011 0.00000 0.02765 0.02723 3.10566 D3 3.07706 0.00006 0.00000 0.02671 0.02668 3.10374 D4 -0.06348 0.00004 0.00000 0.02744 0.02719 -0.03629 D5 2.59114 0.00014 0.00000 0.08668 0.08527 2.67641 D6 -0.00351 -0.00013 0.00000 0.00830 0.00845 0.00494 D7 3.12620 0.00020 0.00000 0.02279 0.02287 -3.13411 D8 -0.55079 0.00006 0.00000 0.08646 0.08524 -0.46555 D9 3.13775 -0.00020 0.00000 0.00808 0.00842 -3.13702 D10 -0.01572 0.00012 0.00000 0.02256 0.02283 0.00711 D11 -0.22164 -0.00004 0.00000 0.10204 0.10186 -0.11978 D12 2.93419 -0.00001 0.00000 0.09209 0.09206 3.02625 D13 2.93628 -0.00011 0.00000 0.09561 0.09530 3.03157 D14 -0.19108 -0.00007 0.00000 0.08567 0.08550 -0.10559 D15 -0.00503 0.00000 0.00000 0.00470 0.00464 -0.00040 D16 3.13987 -0.00003 0.00000 0.00209 0.00203 -3.14129 D17 3.11970 0.00006 0.00000 0.01136 0.01142 3.13113 D18 -0.01858 0.00004 0.00000 0.00876 0.00882 -0.00976 D19 0.13560 -0.00005 0.00000 -0.05543 -0.05531 0.08029 D20 -3.01482 -0.00002 0.00000 -0.05064 -0.05055 -3.06538 D21 -2.99009 -0.00011 0.00000 -0.06165 -0.06169 -3.05178 D22 0.14267 -0.00008 0.00000 -0.05687 -0.05693 0.08574 D23 -0.00732 0.00004 0.00000 -0.00186 -0.00176 -0.00908 D24 -3.13962 0.00001 0.00000 -0.00689 -0.00676 3.13680 D25 3.13538 0.00002 0.00000 -0.00110 -0.00122 3.13415 D26 0.00307 -0.00001 0.00000 -0.00612 -0.00622 -0.00315 D27 0.52158 -0.00055 0.00000 0.11173 0.11173 0.63331 D28 -0.80103 -0.00006 0.00000 -0.32124 -0.32084 -1.12187 D29 1.77400 0.00003 0.00000 -0.26044 -0.25931 1.51470 D30 -3.01025 0.00044 0.00000 -0.34912 -0.35065 2.92228 D31 -0.00795 0.00002 0.00000 0.00132 0.00141 -0.00655 D32 -3.13985 0.00004 0.00000 0.00147 0.00156 -3.13829 D33 3.11893 -0.00002 0.00000 0.01163 0.01154 3.13047 D34 -0.01297 0.00001 0.00000 0.01179 0.01170 -0.00127 D35 0.13185 0.00015 0.00000 -0.06509 -0.06506 0.06679 D36 -2.34866 -0.00023 0.00000 -0.13743 -0.13835 -2.48701 D37 -2.99840 -0.00016 0.00000 -0.07875 -0.07888 -3.07728 D38 -2.99588 0.00019 0.00000 -0.07473 -0.07460 -3.07047 D39 0.80680 -0.00019 0.00000 -0.14707 -0.14788 0.65891 D40 0.15706 -0.00012 0.00000 -0.08839 -0.08841 0.06865 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.520551 0.001800 NO RMS Displacement 0.134018 0.001200 NO Predicted change in Energy= 3.724229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454196 -0.743408 1.274393 2 6 0 -1.853687 0.945908 0.995668 3 6 0 -0.002056 0.086522 2.383081 4 1 0 1.357565 -1.335465 1.422867 5 1 0 0.567623 0.038930 3.309470 6 16 0 2.923083 -1.447000 -2.681372 7 8 0 3.679533 -2.102583 -3.667199 8 8 0 2.162970 -1.783882 -1.546455 9 6 0 -1.442574 0.028984 -0.102395 10 6 0 -2.138263 -0.085627 -1.245438 11 1 0 -3.042217 0.466073 -1.454249 12 1 0 -1.852680 -0.748674 -2.047880 13 6 0 -2.867238 1.817783 0.868775 14 1 0 -3.457663 1.922599 -0.028799 15 1 0 -3.175326 2.488145 1.656601 16 6 0 -1.087154 0.873785 2.252329 17 1 0 -1.443267 1.496171 3.072335 18 6 0 -0.223799 -0.771241 0.111414 19 1 0 0.118929 -1.400742 -0.714260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873639 0.000000 3 C 1.458129 2.468198 0.000000 4 H 1.090252 3.962234 2.189206 0.000000 5 H 2.183222 3.469731 1.088575 2.464191 0.000000 6 S 4.715773 6.485689 6.046222 4.394094 6.606539 7 O 6.055533 7.851888 7.412972 5.647015 7.933723 8 O 3.458276 5.481576 4.860761 3.109120 5.426581 9 C 2.467767 1.488458 2.873325 3.468274 3.960028 10 C 3.674652 2.483466 4.214163 4.571953 5.299483 11 H 4.597090 2.764948 4.910371 5.557105 5.992196 12 H 4.044651 3.483503 4.873990 4.764041 5.931222 13 C 4.213805 1.342964 3.674188 5.300844 4.573793 14 H 4.910045 2.139204 4.596691 5.992389 5.558343 15 H 4.874675 2.135897 4.045394 5.934789 4.768679 16 C 2.438737 1.473761 1.346967 3.397859 2.133734 17 H 3.442191 2.187185 2.130557 4.310866 2.494687 18 C 1.346467 2.527260 2.438319 2.130486 3.392682 19 H 2.121139 3.510247 3.438039 2.470990 4.297020 6 7 8 9 10 6 S 0.000000 7 O 1.404941 0.000000 8 O 1.406875 2.626612 0.000000 9 C 5.280967 6.594496 4.286227 0.000000 10 C 5.434378 6.616629 4.634144 1.343006 0.000000 11 H 6.383610 7.528417 5.671400 2.139489 1.079402 12 H 4.867944 5.921203 4.177144 2.134912 1.079398 13 C 7.535925 8.877192 6.641409 2.484480 2.936711 14 H 7.687929 8.965468 6.901652 2.766185 2.693326 15 H 8.455410 9.818692 7.550310 3.484820 4.015176 16 C 6.768268 8.162162 5.661913 2.526804 3.776199 17 H 7.799513 9.198664 6.715423 3.497363 4.650620 18 C 4.261357 5.593423 3.077440 1.473597 2.444644 19 H 3.425631 4.678710 2.239967 2.203811 2.665819 11 12 13 14 15 11 H 0.000000 12 H 1.800834 0.000000 13 C 2.693358 4.015333 0.000000 14 H 2.079897 3.713268 1.079456 0.000000 15 H 3.712665 5.094072 1.079340 1.800036 0.000000 16 C 4.210370 4.659421 2.444187 3.452950 2.705829 17 H 4.909960 5.605671 2.643256 3.722453 2.447109 18 C 3.453364 2.704868 3.776826 4.211213 4.660763 19 H 3.745053 2.467991 4.667129 4.930158 5.621080 16 17 18 19 16 C 0.000000 17 H 1.089307 0.000000 18 C 2.834610 3.923686 0.000000 19 H 3.927946 5.017057 1.093375 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 -0.807855 -1.505032 -0.438243 2 6 0 -2.926420 0.318336 0.228700 3 6 0 -2.107270 -1.998897 0.001932 4 1 0 -0.028576 -2.240028 -0.641115 5 1 0 -2.234737 -3.077958 0.068086 6 16 0 3.553560 0.091487 0.378887 7 8 0 4.925396 0.336564 0.200381 8 8 0 2.473205 -0.414518 -0.366827 9 6 0 -1.631715 0.817602 -0.309798 10 6 0 -1.402543 2.119562 -0.546535 11 1 0 -2.130940 2.897064 -0.373223 12 1 0 -0.469612 2.494161 -0.939493 13 6 0 -3.904252 1.141584 0.640597 14 1 0 -3.830584 2.218217 0.614881 15 1 0 -4.847265 0.792906 1.033182 16 6 0 -3.100834 -1.142858 0.309091 17 1 0 -4.078404 -1.495923 0.635116 18 6 0 -0.587790 -0.184969 -0.586491 19 1 0 0.386409 0.179436 -0.923560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0939514 0.3359243 0.2995588 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 307.7818967257 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003531 0.001846 -0.002390 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141654131338E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9996 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 0.000232473 0.000122477 0.000575295 2 6 0.000793607 -0.000645381 0.000080272 3 6 0.000024910 0.000163733 0.000182874 4 1 -0.000460746 0.000185661 0.000078825 5 1 -0.000046100 0.000014292 0.000056771 6 16 0.000405143 -0.000421564 -0.000025565 7 8 -0.000138509 0.000325162 0.000180299 8 8 0.000035785 -0.000192562 -0.000702873 9 6 0.000935273 -0.000385505 0.000308078 10 6 -0.000015070 -0.000671604 -0.000686078 11 1 -0.000083591 0.000023470 -0.000100828 12 1 -0.000032232 0.000083251 0.000041646 13 6 -0.000412463 0.000500555 0.000432244 14 1 -0.000083971 0.000083975 -0.000074032 15 1 -0.000037825 0.000006876 -0.000019431 16 6 -0.000144740 -0.000143102 -0.000355338 17 1 0.000067564 0.000117711 0.000019422 18 6 -0.000404042 0.000420234 0.000942964 19 1 -0.000635466 0.000412320 -0.000934545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942964 RMS 0.000383059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562657 RMS 0.000389541 Search for a saddle point. Step number 71 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 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00284 0.00035 0.00060 0.00511 0.00600 Eigenvalues --- 0.00897 0.01075 0.01615 0.01716 0.01887 Eigenvalues --- 0.01956 0.02030 0.02276 0.02429 0.02840 Eigenvalues --- 0.03370 0.04411 0.04469 0.06963 0.07499 Eigenvalues --- 0.08541 0.08613 0.10189 0.10622 0.10731 Eigenvalues --- 0.10833 0.11095 0.11317 0.14779 0.14931 Eigenvalues --- 0.15950 0.17595 0.21101 0.26122 0.26427 Eigenvalues --- 0.26885 0.26953 0.27173 0.27955 0.27968 Eigenvalues --- 0.28120 0.36792 0.37801 0.38931 0.43205 Eigenvalues --- 0.50038 0.54684 0.61277 0.69408 0.75364 Eigenvalues --- 0.76811 Eigenvectors required to have negative eigenvalues: R11 D27 A11 D36 D39 1 0.56451 -0.38578 -0.33638 -0.29825 -0.28763 A28 D28 A24 D30 D5 1 -0.25015 -0.21634 0.18086 -0.17624 0.16631 RFO step: Lambda0=5.198771890D-04 Lambda=-6.68990031D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14212448 RMS(Int)= 0.03981093 Iteration 2 RMS(Cart)= 0.02281526 RMS(Int)= 0.00529165 Iteration 3 RMS(Cart)= 0.00993998 RMS(Int)= 0.00117569 Iteration 4 RMS(Cart)= 0.00009169 RMS(Int)= 0.00117470 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00117470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75546 0.00002 0.00000 0.00012 0.00024 2.75570 R2 2.06028 -0.00047 0.00000 -0.00135 -0.00135 2.05893 R3 2.54445 0.00061 0.00000 -0.00039 0.00005 2.54450 R4 2.81278 0.00023 0.00000 -0.00108 -0.00124 2.81154 R5 2.53783 0.00076 0.00000 0.00063 0.00063 2.53846 R6 2.78500 -0.00029 0.00000 0.00040 -0.00002 2.78499 R7 2.05711 0.00002 0.00000 0.00000 0.00000 2.05710 R8 2.54540 -0.00023 0.00000 0.00132 0.00103 2.54642 R9 2.65495 -0.00104 0.00000 0.00185 0.00185 2.65680 R10 2.65861 -0.00054 0.00000 0.00066 0.00066 2.65927 R11 10.57004 0.00065 0.00000 -0.02338 -0.02338 10.54665 R12 2.53791 0.00075 0.00000 0.00055 0.00055 2.53846 R13 2.78469 -0.00110 0.00000 -0.00217 -0.00184 2.78286 R14 2.03977 0.00010 0.00000 0.00028 0.00028 2.04005 R15 2.03977 -0.00009 0.00000 0.00055 0.00055 2.04032 R16 2.03988 0.00012 0.00000 0.00020 0.00020 2.04008 R17 2.03966 0.00000 0.00000 -0.00010 -0.00010 2.03956 R18 2.05849 0.00006 0.00000 0.00035 0.00035 2.05884 R19 2.06618 0.00027 0.00000 0.00105 0.00105 2.06723 A1 2.05421 -0.00010 0.00000 0.00106 0.00066 2.05487 A2 2.10708 -0.00002 0.00000 -0.00351 -0.00270 2.10438 A3 2.12189 0.00011 0.00000 0.00244 0.00204 2.12393 A4 2.13966 0.00054 0.00000 0.00244 0.00268 2.14234 A5 2.04344 0.00006 0.00000 -0.00179 -0.00227 2.04117 A6 2.10004 -0.00060 0.00000 -0.00070 -0.00046 2.09958 A7 2.04703 0.00017 0.00000 0.00105 0.00106 2.04809 A8 2.10706 -0.00021 0.00000 -0.00130 -0.00132 2.10574 A9 2.12910 0.00004 0.00000 0.00025 0.00026 2.12936 A10 2.41165 -0.00080 0.00000 -0.00598 -0.00598 2.40567 A11 0.28085 -0.00156 0.00000 0.04095 0.04095 0.32180 A12 2.13812 0.00075 0.00000 0.00433 0.00409 2.14221 A13 2.04421 -0.00001 0.00000 -0.00434 -0.00391 2.04030 A14 2.10085 -0.00074 0.00000 -0.00001 -0.00023 2.10062 A15 2.15897 0.00010 0.00000 0.00043 0.00043 2.15939 A16 2.15088 -0.00002 0.00000 -0.00027 -0.00027 2.15062 A17 1.97330 -0.00008 0.00000 -0.00016 -0.00016 1.97314 A18 2.15845 0.00007 0.00000 0.00008 0.00008 2.15853 A19 2.15277 0.00001 0.00000 0.00024 0.00024 2.15301 A20 1.97196 -0.00008 0.00000 -0.00032 -0.00032 1.97165 A21 2.12984 0.00012 0.00000 0.00064 0.00008 2.12992 A22 2.03073 -0.00004 0.00000 0.00007 0.00034 2.03107 A23 2.12261 -0.00008 0.00000 -0.00072 -0.00044 2.12217 A24 1.81009 0.00053 0.00000 -0.02976 -0.03115 1.77894 A25 2.13006 0.00006 0.00000 0.00460 0.00261 2.13266 A26 2.10170 0.00084 0.00000 0.00985 0.00692 2.10863 A27 2.22485 -0.00055 0.00000 -0.03735 -0.04276 2.18209 A28 0.52380 0.00013 0.00000 0.11391 0.11587 0.63966 A29 2.05142 -0.00090 0.00000 -0.01443 -0.00954 2.04189 D1 -0.03750 0.00000 0.00000 -0.02191 -0.02212 -0.05962 D2 3.10566 -0.00001 0.00000 -0.02346 -0.02390 3.08176 D3 3.10374 0.00002 0.00000 -0.02086 -0.02088 3.08286 D4 -0.03629 0.00001 0.00000 -0.02241 -0.02266 -0.05895 D5 2.67641 -0.00016 0.00000 -0.12974 -0.13140 2.54501 D6 0.00494 -0.00007 0.00000 -0.00301 -0.00290 0.00204 D7 -3.13411 -0.00007 0.00000 -0.01058 -0.01024 3.13883 D8 -0.46555 -0.00014 0.00000 -0.12865 -0.13011 -0.59566 D9 -3.13702 -0.00005 0.00000 -0.00192 -0.00161 -3.13863 D10 0.00711 -0.00006 0.00000 -0.00948 -0.00895 -0.00184 D11 -0.11978 -0.00007 0.00000 -0.07675 -0.07695 -0.19673 D12 3.02625 0.00000 0.00000 -0.07015 -0.07022 2.95603 D13 3.03157 -0.00009 0.00000 -0.07139 -0.07174 2.95983 D14 -0.10559 -0.00003 0.00000 -0.06480 -0.06502 -0.17060 D15 -0.00040 -0.00004 0.00000 -0.00261 -0.00269 -0.00309 D16 -3.14129 -0.00002 0.00000 -0.00087 -0.00095 3.14095 D17 3.13113 -0.00001 0.00000 -0.00814 -0.00807 3.12306 D18 -0.00976 0.00000 0.00000 -0.00640 -0.00633 -0.01609 D19 0.08029 -0.00003 0.00000 0.04353 0.04365 0.12393 D20 -3.06538 -0.00005 0.00000 0.03977 0.03986 -3.02551 D21 -3.05178 -0.00006 0.00000 0.04874 0.04870 -3.00308 D22 0.08574 -0.00007 0.00000 0.04498 0.04491 0.13066 D23 -0.00908 0.00004 0.00000 0.00061 0.00073 -0.00835 D24 3.13680 0.00005 0.00000 0.00457 0.00471 3.14150 D25 3.13415 0.00003 0.00000 -0.00102 -0.00114 3.13302 D26 -0.00315 0.00004 0.00000 0.00294 0.00284 -0.00032 D27 0.63331 -0.00069 0.00000 0.00322 0.00322 0.63653 D28 -1.12187 0.00039 0.00000 0.40610 0.40644 -0.71543 D29 1.51470 0.00054 0.00000 0.28563 0.28988 1.80458 D30 2.92228 -0.00031 0.00000 0.44418 0.43959 -2.92131 D31 -0.00655 0.00004 0.00000 -0.00149 -0.00141 -0.00796 D32 -3.13829 0.00001 0.00000 -0.00121 -0.00113 -3.13942 D33 3.13047 -0.00002 0.00000 -0.00830 -0.00837 3.12210 D34 -0.00127 -0.00005 0.00000 -0.00802 -0.00809 -0.00936 D35 0.06679 0.00007 0.00000 0.04693 0.04706 0.11384 D36 -2.48701 -0.00018 0.00000 0.19889 0.19788 -2.28914 D37 -3.07728 0.00008 0.00000 0.05432 0.05416 -3.02312 D38 -3.07047 0.00013 0.00000 0.05336 0.05360 -3.01687 D39 0.65891 -0.00013 0.00000 0.20533 0.20442 0.86333 D40 0.06865 0.00013 0.00000 0.06075 0.06070 0.12935 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.647827 0.001800 NO RMS Displacement 0.151581 0.001200 NO Predicted change in Energy=-1.903956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406131 -0.835833 1.277175 2 6 0 -1.812208 0.961759 0.961122 3 6 0 -0.001909 0.043777 2.366345 4 1 0 1.290906 -1.453388 1.428490 5 1 0 0.568698 -0.008564 3.291904 6 16 0 3.026328 -1.261666 -2.528456 7 8 0 3.721870 -1.759767 -3.644129 8 8 0 2.110393 -1.738236 -1.572303 9 6 0 -1.489846 -0.041048 -0.089602 10 6 0 -2.243471 -0.209483 -1.188749 11 1 0 -3.138816 0.357573 -1.394247 12 1 0 -2.017941 -0.935944 -1.954986 13 6 0 -2.741485 1.917099 0.793148 14 1 0 -3.321933 2.035473 -0.109362 15 1 0 -2.983587 2.648909 1.548598 16 6 0 -1.045845 0.882712 2.217459 17 1 0 -1.363863 1.546297 3.020898 18 6 0 -0.294726 -0.873472 0.128077 19 1 0 0.009280 -1.529920 -0.692497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872674 0.000000 3 C 1.458253 2.468709 0.000000 4 H 1.089540 3.959884 2.189166 0.000000 5 H 2.184018 3.470271 1.088573 2.466052 0.000000 6 S 4.639999 6.366490 5.901989 4.325028 6.441024 7 O 6.005582 7.696821 7.296924 5.633375 7.817784 8 O 3.440693 5.393979 4.811480 3.123693 5.387865 9 C 2.468702 1.487804 2.872773 3.468701 3.958944 10 C 3.673348 2.485908 4.210396 4.570455 5.293856 11 H 4.596452 2.769963 4.907210 5.556066 5.986629 12 H 4.041413 3.485297 4.868074 4.760686 5.922887 13 C 4.209561 1.343297 3.672814 5.293772 4.572666 14 H 4.905645 2.139643 4.595492 5.984600 5.557312 15 H 4.869014 2.136290 4.042998 5.925754 4.766551 16 C 2.438394 1.473751 1.347509 3.397093 2.134375 17 H 3.442091 2.187549 2.130945 4.310647 2.495161 18 C 1.346493 2.522853 2.436582 2.131105 3.391661 19 H 2.125760 3.501534 3.439937 2.479317 4.301503 6 7 8 9 10 6 S 0.000000 7 O 1.405919 0.000000 8 O 1.407226 2.624840 0.000000 9 C 5.275769 6.538397 4.247419 0.000000 10 C 5.538292 6.634573 4.630370 1.343296 0.000000 11 H 6.474362 7.524235 5.654937 2.140117 1.079549 12 H 5.087200 6.039645 4.222944 2.135271 1.079690 13 C 7.375992 8.659314 6.519014 2.485999 2.949285 14 H 7.551395 8.747204 6.774307 2.769274 2.714403 15 H 8.248276 9.558452 7.411862 3.485805 4.026319 16 C 6.610949 8.004499 5.585114 2.524480 3.772194 17 H 7.612737 9.012065 6.629940 3.494387 4.645169 18 C 4.270511 5.581048 3.069806 1.472625 2.443873 19 H 3.541932 4.748503 2.287385 2.197180 2.657951 11 12 13 14 15 11 H 0.000000 12 H 1.801104 0.000000 13 C 2.715638 4.026861 0.000000 14 H 2.121276 3.733101 1.079564 0.000000 15 H 3.732915 5.104777 1.079289 1.799893 0.000000 16 C 4.207222 4.654222 2.444138 3.453047 2.705859 17 H 4.904796 5.598996 2.645412 3.724495 2.450903 18 C 3.452794 2.704168 3.770442 4.205035 4.653496 19 H 3.737056 2.460957 4.653578 4.914169 5.607350 16 17 18 19 16 C 0.000000 17 H 1.089493 0.000000 18 C 2.830879 3.920044 0.000000 19 H 3.924529 5.013775 1.093932 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 -0.782950 -1.482528 -0.568881 2 6 0 -2.858478 0.298903 0.309153 3 6 0 -2.032318 -2.003168 -0.026188 4 1 0 -0.005614 -2.199905 -0.830062 5 1 0 -2.139064 -3.084817 0.034076 6 16 0 3.500201 0.003421 0.419130 7 8 0 4.837165 0.430572 0.337411 8 8 0 2.446313 -0.299752 -0.462737 9 6 0 -1.649647 0.821553 -0.383035 10 6 0 -1.495320 2.118859 -0.695487 11 1 0 -2.230544 2.879094 -0.478888 12 1 0 -0.622471 2.506183 -1.199315 13 6 0 -3.779847 1.101138 0.867673 14 1 0 -3.717457 2.178884 0.862233 15 1 0 -4.660375 0.732805 1.371523 16 6 0 -3.006443 -1.165661 0.380562 17 1 0 -3.945734 -1.537872 0.788221 18 6 0 -0.608043 -0.157902 -0.735671 19 1 0 0.328499 0.237164 -1.140021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9619481 0.3442244 0.3099382 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 308.2592577704 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009715 -0.001886 -0.003560 Ang= -1.21 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) = -0.142316443000E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9996 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 -0.000173526 0.000158529 0.000342155 2 6 0.000060562 0.000055207 0.000198513 3 6 -0.000457102 0.000552248 0.000122991 4 1 -0.000400078 0.000109792 0.000065422 5 1 -0.000079334 0.000031759 -0.000044715 6 16 0.000288227 -0.000712854 -0.000474874 7 8 -0.000359511 0.000544794 0.000679024 8 8 0.000151855 -0.000138731 -0.000594117 9 6 -0.000021517 -0.000107405 0.000138122 10 6 -0.000068644 -0.000082485 0.000003406 11 1 0.000042150 -0.000008760 0.000004386 12 1 -0.000004661 0.000045489 0.000051124 13 6 -0.000070146 -0.000021009 0.000016959 14 1 0.000018704 -0.000010795 0.000020094 15 1 -0.000000607 -0.000017358 -0.000013979 16 6 0.000350647 -0.000387661 0.000166545 17 1 0.000053671 0.000010583 -0.000083187 18 6 0.000683561 -0.000022880 -0.000233697 19 1 -0.000014250 0.000001537 -0.000364170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712854 RMS 0.000266709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002089914 RMS 0.000347737 Search for a saddle point. Step number 72 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 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00064 0.00035 0.00159 0.00535 0.00601 Eigenvalues --- 0.00916 0.01107 0.01661 0.01751 0.01890 Eigenvalues --- 0.01962 0.02036 0.02275 0.02431 0.02864 Eigenvalues --- 0.03422 0.04412 0.04469 0.07002 0.07635 Eigenvalues --- 0.08541 0.08613 0.10191 0.10623 0.10740 Eigenvalues --- 0.10836 0.11113 0.11614 0.14762 0.14942 Eigenvalues --- 0.15996 0.17611 0.21323 0.26125 0.26430 Eigenvalues --- 0.26885 0.26954 0.27204 0.27955 0.27969 Eigenvalues --- 0.28120 0.36820 0.37817 0.38938 0.43234 Eigenvalues --- 0.50066 0.54729 0.61343 0.69436 0.75366 Eigenvalues --- 0.76815 Eigenvectors required to have negative eigenvalues: D28 D27 D29 D30 D11 1 -0.45278 -0.40088 -0.37103 -0.35456 -0.21807 D12 D13 D14 D21 D22 1 -0.20746 -0.19626 -0.18565 0.16145 0.14877 RFO step: Lambda0=1.607539399D-05 Lambda=-7.97559599D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.12065578 RMS(Int)= 0.00750708 Iteration 2 RMS(Cart)= 0.01302630 RMS(Int)= 0.00027427 Iteration 3 RMS(Cart)= 0.00001625 RMS(Int)= 0.00027407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75570 0.00030 0.00000 0.00167 0.00168 2.75738 R2 2.05893 -0.00038 0.00000 -0.00242 -0.00242 2.05651 R3 2.54450 0.00031 0.00000 -0.00046 -0.00035 2.54415 R4 2.81154 0.00014 0.00000 0.00028 0.00029 2.81183 R5 2.53846 0.00000 0.00000 -0.00046 -0.00046 2.53800 R6 2.78499 -0.00018 0.00000 -0.00107 -0.00119 2.78380 R7 2.05710 -0.00008 0.00000 -0.00032 -0.00032 2.05679 R8 2.54642 -0.00072 0.00000 -0.00249 -0.00260 2.54383 R9 2.65680 -0.00137 0.00000 -0.00207 -0.00207 2.65473 R10 2.65927 -0.00046 0.00000 -0.00076 -0.00076 2.65851 R11 10.54665 0.00037 0.00000 0.25183 0.25183 10.79849 R12 2.53846 -0.00002 0.00000 -0.00048 -0.00048 2.53799 R13 2.78286 0.00006 0.00000 0.00170 0.00180 2.78466 R14 2.04005 -0.00004 0.00000 -0.00018 -0.00018 2.03987 R15 2.04032 -0.00007 0.00000 0.00052 0.00052 2.04083 R16 2.04008 -0.00003 0.00000 -0.00019 -0.00019 2.03989 R17 2.03956 -0.00002 0.00000 0.00004 0.00004 2.03960 R18 2.05884 -0.00007 0.00000 -0.00034 -0.00034 2.05850 R19 2.06723 0.00027 0.00000 0.00340 0.00340 2.07063 A1 2.05487 -0.00018 0.00000 -0.00499 -0.00511 2.04977 A2 2.10438 0.00025 0.00000 0.00295 0.00318 2.10756 A3 2.12393 -0.00007 0.00000 0.00204 0.00192 2.12585 A4 2.14234 -0.00006 0.00000 -0.00112 -0.00114 2.14121 A5 2.04117 0.00008 0.00000 -0.00050 -0.00046 2.04071 A6 2.09958 -0.00002 0.00000 0.00165 0.00163 2.10121 A7 2.04809 0.00000 0.00000 -0.00080 -0.00081 2.04727 A8 2.10574 0.00011 0.00000 0.00116 0.00118 2.10692 A9 2.12936 -0.00011 0.00000 -0.00036 -0.00037 2.12899 A10 2.40567 -0.00102 0.00000 0.00321 0.00321 2.40888 A11 0.32180 -0.00209 0.00000 -0.12433 -0.12433 0.19747 A12 2.14221 -0.00012 0.00000 -0.00216 -0.00226 2.13995 A13 2.04030 0.00024 0.00000 0.00357 0.00377 2.04407 A14 2.10062 -0.00012 0.00000 -0.00146 -0.00156 2.09905 A15 2.15939 0.00000 0.00000 0.00015 0.00015 2.15954 A16 2.15062 -0.00001 0.00000 -0.00092 -0.00092 2.14970 A17 1.97314 0.00001 0.00000 0.00077 0.00077 1.97391 A18 2.15853 -0.00001 0.00000 -0.00013 -0.00013 2.15839 A19 2.15301 0.00001 0.00000 -0.00019 -0.00019 2.15282 A20 1.97165 0.00000 0.00000 0.00033 0.00033 1.97197 A21 2.12992 -0.00005 0.00000 -0.00125 -0.00135 2.12857 A22 2.03107 0.00001 0.00000 0.00024 0.00029 2.03136 A23 2.12217 0.00004 0.00000 0.00098 0.00103 2.12319 A24 1.77894 0.00067 0.00000 0.05798 0.05724 1.83619 A25 2.13266 -0.00062 0.00000 -0.00629 -0.00673 2.12593 A26 2.10863 0.00061 0.00000 0.00965 0.00999 2.11862 A27 2.18209 0.00003 0.00000 -0.00597 -0.00738 2.17471 A28 0.63966 -0.00021 0.00000 -0.08296 -0.08281 0.55686 A29 2.04189 0.00001 0.00000 -0.00338 -0.00327 2.03861 D1 -0.05962 0.00005 0.00000 0.00768 0.00781 -0.05180 D2 3.08176 0.00009 0.00000 0.00577 0.00604 3.08779 D3 3.08286 0.00003 0.00000 0.00597 0.00600 3.08887 D4 -0.05895 0.00006 0.00000 0.00405 0.00422 -0.05472 D5 2.54501 0.00006 0.00000 0.05214 0.05305 2.59806 D6 0.00204 -0.00013 0.00000 -0.01196 -0.01205 -0.01002 D7 3.13883 -0.00002 0.00000 -0.01439 -0.01452 3.12431 D8 -0.59566 0.00003 0.00000 0.05036 0.05116 -0.54450 D9 -3.13863 -0.00016 0.00000 -0.01375 -0.01394 3.13061 D10 -0.00184 -0.00005 0.00000 -0.01618 -0.01640 -0.01825 D11 -0.19673 -0.00005 0.00000 -0.00550 -0.00542 -0.20215 D12 2.95603 0.00000 0.00000 -0.00095 -0.00096 2.95507 D13 2.95983 -0.00009 0.00000 -0.00864 -0.00848 2.95135 D14 -0.17060 -0.00005 0.00000 -0.00410 -0.00402 -0.17462 D15 -0.00309 -0.00002 0.00000 -0.00198 -0.00194 -0.00503 D16 3.14095 -0.00003 0.00000 -0.00169 -0.00165 3.13930 D17 3.12306 0.00003 0.00000 0.00124 0.00121 3.12426 D18 -0.01609 0.00002 0.00000 0.00154 0.00150 -0.01459 D19 0.12393 -0.00005 0.00000 -0.00376 -0.00385 0.12008 D20 -3.02551 -0.00002 0.00000 -0.00771 -0.00777 -3.03328 D21 -3.00308 -0.00010 0.00000 -0.00680 -0.00682 -3.00990 D22 0.13066 -0.00007 0.00000 -0.01075 -0.01073 0.11993 D23 -0.00835 0.00002 0.00000 0.00379 0.00375 -0.00460 D24 3.14150 0.00000 0.00000 0.00796 0.00787 -3.13381 D25 3.13302 0.00006 0.00000 0.00179 0.00189 3.13490 D26 -0.00032 0.00003 0.00000 0.00595 0.00601 0.00569 D27 0.63653 -0.00036 0.00000 -0.18180 -0.18180 0.45473 D28 -0.71543 0.00032 0.00000 -0.02102 -0.02176 -0.73719 D29 1.80458 0.00023 0.00000 0.04646 0.04703 1.85161 D30 -2.92131 0.00005 0.00000 -0.01127 -0.01110 -2.93241 D31 -0.00796 0.00003 0.00000 0.00138 0.00133 -0.00664 D32 -3.13942 0.00002 0.00000 0.00136 0.00131 -3.13811 D33 3.12210 -0.00001 0.00000 -0.00329 -0.00324 3.11886 D34 -0.00936 -0.00002 0.00000 -0.00330 -0.00325 -0.01261 D35 0.11384 0.00010 0.00000 0.01177 0.01174 0.12558 D36 -2.28914 -0.00026 0.00000 -0.08876 -0.08809 -2.37723 D37 -3.02312 -0.00001 0.00000 0.01408 0.01406 -3.00906 D38 -3.01687 0.00015 0.00000 0.01621 0.01609 -3.00078 D39 0.86333 -0.00022 0.00000 -0.08432 -0.08374 0.77960 D40 0.12935 0.00003 0.00000 0.01852 0.01841 0.14776 Item Value Threshold Converged? Maximum Force 0.002090 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.638488 0.001800 NO RMS Displacement 0.126802 0.001200 NO Predicted change in Energy=-4.126553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423421 -0.775784 1.350645 2 6 0 -1.830418 0.966052 0.990023 3 6 0 -0.048685 0.071004 2.441130 4 1 0 1.314152 -1.374665 1.530222 5 1 0 0.489701 0.015329 3.385410 6 16 0 3.004944 -1.402959 -2.670702 7 8 0 3.809907 -1.825791 -3.741578 8 8 0 1.930695 -1.899685 -1.910176 9 6 0 -1.441013 -0.006829 -0.066330 10 6 0 -2.156692 -0.180860 -1.189399 11 1 0 -3.064280 0.359614 -1.411634 12 1 0 -1.884197 -0.886392 -1.960303 13 6 0 -2.783651 1.894004 0.805533 14 1 0 -3.335000 2.010695 -0.115141 15 1 0 -3.075978 2.603356 1.564663 16 6 0 -1.107219 0.885000 2.270846 17 1 0 -1.468020 1.528702 3.072139 18 6 0 -0.227091 -0.807363 0.172349 19 1 0 0.127402 -1.427151 -0.658811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871207 0.000000 3 C 1.459141 2.466048 0.000000 4 H 1.088259 3.957157 2.185644 0.000000 5 H 2.184152 3.467666 1.088405 2.460392 0.000000 6 S 4.819631 6.511056 6.134171 4.528503 6.709283 7 O 6.204960 7.873735 7.530766 5.850143 8.075113 8 O 3.764038 5.547033 5.170631 3.534418 5.812656 9 C 2.464797 1.487957 2.869145 3.465673 3.955080 10 C 3.669161 2.484300 4.205695 4.568180 5.288740 11 H 4.591663 2.767335 4.901112 5.552739 5.980046 12 H 4.037290 3.484087 4.863982 4.759370 5.918204 13 C 4.208352 1.343051 3.671314 5.291632 4.571654 14 H 4.902930 2.139260 4.593124 5.981847 5.555509 15 H 4.869310 2.135976 4.042957 5.924448 4.767292 16 C 2.438817 1.473124 1.346135 3.393766 2.132776 17 H 3.442637 2.187033 2.130157 4.306685 2.494215 18 C 1.346308 2.526707 2.439411 2.130981 3.393284 19 H 2.133031 3.504160 3.447479 2.490581 4.309029 6 7 8 9 10 6 S 0.000000 7 O 1.404822 0.000000 8 O 1.406821 2.625058 0.000000 9 C 5.338395 6.662449 4.283817 0.000000 10 C 5.507293 6.694753 4.492284 1.343045 0.000000 11 H 6.444175 7.580176 5.504793 2.139888 1.079452 12 H 4.967414 6.039721 3.947490 2.134754 1.079963 13 C 7.514121 8.831087 6.632662 2.485154 2.945826 14 H 7.640603 8.883656 6.800056 2.767665 2.710231 15 H 8.424161 9.756482 7.577510 3.485156 4.022662 16 C 6.823748 8.226527 5.870633 2.523721 3.769715 17 H 7.847437 9.248560 6.937475 3.494077 4.643014 18 C 4.345540 5.714312 3.191570 1.473577 2.443405 19 H 3.511202 4.819046 2.245232 2.197333 2.655533 11 12 13 14 15 11 H 0.000000 12 H 1.801711 0.000000 13 C 2.710892 4.023613 0.000000 14 H 2.116661 3.728613 1.079464 0.000000 15 H 3.727313 5.101379 1.079312 1.800023 0.000000 16 C 4.203187 4.652326 2.444516 3.452989 2.706927 17 H 4.900922 5.597441 2.646098 3.725142 2.452120 18 C 3.452605 2.701934 3.772838 4.205139 4.657006 19 H 3.734449 2.456182 4.652806 4.909439 5.608072 16 17 18 19 16 C 0.000000 17 H 1.089312 0.000000 18 C 2.835914 3.925033 0.000000 19 H 3.931058 5.020202 1.095732 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 -0.903868 -1.556186 -0.483689 2 6 0 -2.915097 0.343327 0.284841 3 6 0 -2.209664 -2.001389 -0.008524 4 1 0 -0.164448 -2.322086 -0.709440 5 1 0 -2.382297 -3.074713 0.044368 6 16 0 3.584888 -0.025431 0.374624 7 8 0 4.957258 0.272194 0.413955 8 8 0 2.549551 -0.061816 -0.577164 9 6 0 -1.641848 0.791233 -0.341444 10 6 0 -1.401165 2.075149 -0.653534 11 1 0 -2.105090 2.875568 -0.483136 12 1 0 -0.481851 2.409681 -1.110996 13 6 0 -3.816770 1.201772 0.788670 14 1 0 -3.690057 2.273763 0.784130 15 1 0 -4.744329 0.888929 1.243289 16 6 0 -3.152199 -1.109183 0.348791 17 1 0 -4.129407 -1.424681 0.712283 18 6 0 -0.636228 -0.245351 -0.634106 19 1 0 0.345837 0.101169 -0.974843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122886 0.3286371 0.2964773 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 306.6919963181 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.004104 0.000473 0.008352 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146430217904E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9996 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 0.000082812 -0.000091214 0.000416972 2 6 0.000058922 -0.000406458 -0.000234239 3 6 0.000691254 -0.000779992 -0.000021313 4 1 0.000025363 -0.000054813 0.000090535 5 1 0.000061646 -0.000040999 0.000046012 6 16 -0.000076576 -0.000493777 -0.000192467 7 8 0.000066095 0.000262068 0.000091623 8 8 -0.000203926 0.000234863 0.000026817 9 6 0.000078074 -0.000271271 -0.000063448 10 6 -0.000064634 -0.000192402 -0.000297686 11 1 -0.000033701 0.000009334 -0.000060265 12 1 0.000016004 -0.000012418 -0.000044054 13 6 -0.000145728 0.000282844 0.000164085 14 1 -0.000031896 0.000043486 -0.000027860 15 1 -0.000027970 -0.000007677 -0.000028666 16 6 -0.000420502 0.000647618 -0.000096163 17 1 -0.000111264 -0.000033778 0.000116708 18 6 0.000275394 0.001207658 -0.000127907 19 1 -0.000239367 -0.000303072 0.000241316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207658 RMS 0.000288043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901672 RMS 0.000211146 Search for a saddle point. Step number 73 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 70 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00024 0.00017 0.00193 0.00446 0.00586 Eigenvalues --- 0.00911 0.01063 0.01652 0.01741 0.01888 Eigenvalues --- 0.01956 0.02031 0.02272 0.02431 0.02843 Eigenvalues --- 0.03361 0.04411 0.04469 0.06977 0.07566 Eigenvalues --- 0.08541 0.08613 0.10190 0.10621 0.10739 Eigenvalues --- 0.10836 0.11109 0.11541 0.14763 0.14944 Eigenvalues --- 0.16005 0.17612 0.21217 0.26125 0.26430 Eigenvalues --- 0.26885 0.26954 0.27199 0.27957 0.27968 Eigenvalues --- 0.28120 0.36828 0.37826 0.38941 0.43228 Eigenvalues --- 0.50066 0.54729 0.61351 0.69440 0.75366 Eigenvalues --- 0.76815 Eigenvectors required to have negative eigenvalues: D30 D28 D29 D27 R11 1 0.54928 0.50699 0.39544 0.24142 -0.22975 D8 D11 D5 D12 A28 1 -0.12754 0.12474 -0.12363 0.12359 0.12102 RFO step: Lambda0=1.548578301D-05 Lambda=-3.38936235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15386942 RMS(Int)= 0.02122766 Iteration 2 RMS(Cart)= 0.03827378 RMS(Int)= 0.00317416 Iteration 3 RMS(Cart)= 0.00380843 RMS(Int)= 0.00108457 Iteration 4 RMS(Cart)= 0.00003581 RMS(Int)= 0.00108433 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75738 -0.00034 0.00000 0.00098 0.00131 2.75868 R2 2.05651 0.00007 0.00000 -0.00165 -0.00165 2.05487 R3 2.54415 0.00033 0.00000 -0.00119 -0.00106 2.54309 R4 2.81183 0.00008 0.00000 -0.00113 -0.00132 2.81051 R5 2.53800 0.00035 0.00000 0.00003 0.00003 2.53803 R6 2.78380 0.00030 0.00000 0.00147 0.00128 2.78508 R7 2.05679 0.00007 0.00000 0.00001 0.00001 2.05680 R8 2.54383 0.00090 0.00000 0.00274 0.00288 2.54670 R9 2.65473 -0.00004 0.00000 -0.00154 -0.00154 2.65319 R10 2.65851 0.00009 0.00000 -0.00151 -0.00151 2.65700 R11 10.79849 -0.00010 0.00000 0.21806 0.21806 11.01654 R12 2.53799 0.00041 0.00000 -0.00002 -0.00002 2.53797 R13 2.78466 -0.00021 0.00000 -0.00168 -0.00188 2.78278 R14 2.03987 0.00005 0.00000 -0.00001 -0.00001 2.03986 R15 2.04083 0.00004 0.00000 0.00145 0.00145 2.04229 R16 2.03989 0.00004 0.00000 -0.00008 -0.00008 2.03981 R17 2.03960 -0.00002 0.00000 -0.00010 -0.00010 2.03951 R18 2.05850 0.00010 0.00000 0.00005 0.00005 2.05855 R19 2.07063 -0.00009 0.00000 0.00402 0.00402 2.07465 A1 2.04977 0.00000 0.00000 -0.00152 -0.00135 2.04841 A2 2.10756 -0.00013 0.00000 -0.00546 -0.00582 2.10174 A3 2.12585 0.00013 0.00000 0.00698 0.00716 2.13301 A4 2.14121 0.00025 0.00000 0.00233 0.00281 2.14401 A5 2.04071 -0.00004 0.00000 -0.00442 -0.00543 2.03528 A6 2.10121 -0.00021 0.00000 0.00198 0.00244 2.10365 A7 2.04727 0.00002 0.00000 0.00037 0.00049 2.04776 A8 2.10692 -0.00014 0.00000 -0.00080 -0.00103 2.10589 A9 2.12899 0.00012 0.00000 0.00043 0.00055 2.12954 A10 2.40888 0.00057 0.00000 0.02247 0.02247 2.43135 A11 0.19747 -0.00077 0.00000 -0.08152 -0.08152 0.11595 A12 2.13995 0.00037 0.00000 0.00511 0.00581 2.14577 A13 2.04407 -0.00013 0.00000 -0.00755 -0.00897 2.03510 A14 2.09905 -0.00024 0.00000 0.00230 0.00296 2.10201 A15 2.15954 0.00006 0.00000 0.00061 0.00061 2.16015 A16 2.14970 -0.00002 0.00000 -0.00164 -0.00164 2.14806 A17 1.97391 -0.00004 0.00000 0.00101 0.00101 1.97493 A18 2.15839 0.00003 0.00000 0.00000 0.00000 2.15839 A19 2.15282 0.00002 0.00000 0.00006 0.00006 2.15287 A20 1.97197 -0.00005 0.00000 -0.00006 -0.00006 1.97191 A21 2.12857 0.00002 0.00000 -0.00132 -0.00207 2.12650 A22 2.03136 -0.00001 0.00000 0.00088 0.00125 2.03260 A23 2.12319 -0.00001 0.00000 0.00036 0.00073 2.12392 A24 1.83619 0.00015 0.00000 0.11067 0.10968 1.94586 A25 2.12593 0.00042 0.00000 0.00490 0.00443 2.13036 A26 2.11862 -0.00007 0.00000 0.01377 0.01741 2.13602 A27 2.17471 -0.00041 0.00000 -0.09230 -0.09074 2.08397 A28 0.55686 0.00003 0.00000 -0.06334 -0.06141 0.49544 A29 2.03861 -0.00034 0.00000 -0.01863 -0.02181 2.01680 D1 -0.05180 0.00004 0.00000 -0.02375 -0.02326 -0.07507 D2 3.08779 0.00005 0.00000 -0.02368 -0.02274 3.06506 D3 3.08887 -0.00002 0.00000 -0.02921 -0.02908 3.05978 D4 -0.05472 -0.00001 0.00000 -0.02914 -0.02856 -0.08328 D5 2.59806 0.00002 0.00000 0.00457 0.00875 2.60681 D6 -0.01002 -0.00008 0.00000 -0.00692 -0.00748 -0.01750 D7 3.12431 0.00020 0.00000 -0.00070 -0.00174 3.12258 D8 -0.54450 -0.00004 0.00000 -0.00114 0.00263 -0.54186 D9 3.13061 -0.00013 0.00000 -0.01263 -0.01360 3.11701 D10 -0.01825 0.00015 0.00000 -0.00641 -0.00785 -0.02610 D11 -0.20215 -0.00005 0.00000 -0.12365 -0.12320 -0.32534 D12 2.95507 -0.00002 0.00000 -0.11265 -0.11243 2.84264 D13 2.95135 -0.00007 0.00000 -0.11238 -0.11158 2.83977 D14 -0.17462 -0.00004 0.00000 -0.10137 -0.10081 -0.27544 D15 -0.00503 -0.00002 0.00000 -0.00198 -0.00177 -0.00680 D16 3.13930 -0.00002 0.00000 0.00045 0.00066 3.13996 D17 3.12426 0.00000 0.00000 -0.01368 -0.01388 3.11038 D18 -0.01459 0.00000 0.00000 -0.01125 -0.01145 -0.02604 D19 0.12008 -0.00002 0.00000 0.07175 0.07152 0.19159 D20 -3.03328 0.00008 0.00000 0.06492 0.06476 -2.96851 D21 -3.00990 -0.00005 0.00000 0.08275 0.08284 -2.92706 D22 0.11993 0.00006 0.00000 0.07592 0.07609 0.19602 D23 -0.00460 0.00006 0.00000 -0.00572 -0.00588 -0.01048 D24 -3.13381 -0.00005 0.00000 0.00146 0.00122 -3.13259 D25 3.13490 0.00007 0.00000 -0.00566 -0.00533 3.12958 D26 0.00569 -0.00004 0.00000 0.00152 0.00177 0.00746 D27 0.45473 -0.00037 0.00000 -0.40638 -0.40638 0.04834 D28 -0.73719 -0.00021 0.00000 -0.05173 -0.05242 -0.78961 D29 1.85161 0.00023 0.00000 0.00143 -0.00150 1.85011 D30 -2.93241 0.00022 0.00000 0.06520 0.06881 -2.86360 D31 -0.00664 0.00003 0.00000 -0.00286 -0.00294 -0.00957 D32 -3.13811 0.00000 0.00000 -0.00160 -0.00168 -3.13979 D33 3.11886 0.00000 0.00000 -0.01428 -0.01420 3.10466 D34 -0.01261 -0.00004 0.00000 -0.01303 -0.01295 -0.02556 D35 0.12558 0.00011 0.00000 0.07284 0.07282 0.19840 D36 -2.37723 -0.00025 0.00000 -0.01124 -0.00951 -2.38674 D37 -3.00906 -0.00016 0.00000 0.06676 0.06730 -2.94177 D38 -3.00078 0.00014 0.00000 0.08354 0.08327 -2.91751 D39 0.77960 -0.00022 0.00000 -0.00053 0.00094 0.78054 D40 0.14776 -0.00013 0.00000 0.07747 0.07774 0.22551 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.759997 0.001800 NO RMS Displacement 0.176833 0.001200 NO Predicted change in Energy=-2.112611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415882 -0.771261 1.500356 2 6 0 -1.805806 0.970622 0.986084 3 6 0 -0.146966 0.054170 2.564770 4 1 0 1.304850 -1.351809 1.735118 5 1 0 0.313807 -0.016241 3.548318 6 16 0 2.922192 -1.398422 -2.849285 7 8 0 3.762444 -1.729359 -3.924317 8 8 0 1.678950 -1.776504 -2.312349 9 6 0 -1.383861 -0.040535 -0.019633 10 6 0 -2.077990 -0.287582 -1.142529 11 1 0 -2.996495 0.216037 -1.403156 12 1 0 -1.774225 -1.022941 -1.873936 13 6 0 -2.676659 1.954687 0.708488 14 1 0 -3.132688 2.094667 -0.259805 15 1 0 -2.989581 2.691697 1.432158 16 6 0 -1.194259 0.867138 2.323020 17 1 0 -1.622201 1.496327 3.102537 18 6 0 -0.162564 -0.804530 0.285724 19 1 0 0.243145 -1.399881 -0.542678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869586 0.000000 3 C 1.459832 2.466552 0.000000 4 H 1.087389 3.953595 2.184690 0.000000 5 H 2.185091 3.468674 1.088410 2.460408 0.000000 6 S 5.059081 6.532717 6.390755 4.861555 7.045809 7 O 6.445503 7.899832 7.782848 6.181546 8.406435 8 O 4.140359 5.529004 5.520111 4.086845 6.269734 9 C 2.466454 1.487260 2.866707 3.468105 3.951321 10 C 3.665812 2.487600 4.194009 4.566950 5.272415 11 H 4.587968 2.774095 4.887785 5.550538 5.960633 12 H 4.030602 3.486403 4.848737 4.755431 5.896962 13 C 4.197816 1.343068 3.668391 5.276296 4.570786 14 H 4.889178 2.139237 4.588724 5.962354 5.553023 15 H 4.857356 2.135979 4.039779 5.906256 4.766910 16 C 2.440017 1.473803 1.347658 3.393362 2.134473 17 H 3.444231 2.188481 2.131978 4.306895 2.496940 18 C 1.345747 2.518315 2.435499 2.133907 3.390110 19 H 2.144525 3.486344 3.452923 2.513539 4.319224 6 7 8 9 10 6 S 0.000000 7 O 1.404007 0.000000 8 O 1.406022 2.634694 0.000000 9 C 5.328497 6.677061 4.201303 0.000000 10 C 5.398964 6.627801 4.207133 1.343035 0.000000 11 H 6.303065 7.471551 5.163006 2.140223 1.079448 12 H 4.811301 5.946242 3.561527 2.134467 1.080733 13 C 7.432915 8.746264 6.482173 2.486443 2.968575 14 H 7.454438 8.694520 6.507746 2.770409 2.750763 15 H 8.367132 9.686455 7.468690 3.485846 4.041796 16 C 6.987895 8.386891 6.060596 2.519492 3.758243 17 H 8.028404 9.422109 7.136527 3.488079 4.627165 18 C 4.438098 5.829704 3.329549 1.472581 2.444586 19 H 3.535213 4.891780 2.309787 2.183700 2.642858 11 12 13 14 15 11 H 0.000000 12 H 1.802954 0.000000 13 C 2.753949 4.043460 0.000000 14 H 2.203418 3.764349 1.079420 0.000000 15 H 3.764033 5.119168 1.079260 1.799907 0.000000 16 C 4.190033 4.639310 2.446832 3.454754 2.710319 17 H 4.881505 5.579884 2.655833 3.734291 2.467550 18 C 3.453264 2.703569 3.756685 4.186237 4.640036 19 H 3.721140 2.446245 4.619935 4.867045 5.575976 16 17 18 19 16 C 0.000000 17 H 1.089339 0.000000 18 C 2.830096 3.919046 0.000000 19 H 3.926542 5.015489 1.097858 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 -1.108679 -1.686015 -0.437154 2 6 0 -2.880680 0.447987 0.298082 3 6 0 -2.470928 -1.966720 0.006234 4 1 0 -0.459530 -2.537382 -0.627400 5 1 0 -2.776919 -3.010290 0.050590 6 16 0 3.629568 -0.091839 0.338683 7 8 0 5.011035 0.128069 0.458788 8 8 0 2.577363 0.196357 -0.548282 9 6 0 -1.585956 0.733047 -0.375988 10 6 0 -1.234266 1.960331 -0.792921 11 1 0 -1.859329 2.833462 -0.682710 12 1 0 -0.294759 2.169565 -1.284379 13 6 0 -3.631880 1.404972 0.867036 14 1 0 -3.357137 2.448654 0.886858 15 1 0 -4.573085 1.207615 1.356921 16 6 0 -3.303812 -0.962978 0.345336 17 1 0 -4.320725 -1.153593 0.686237 18 6 0 -0.694781 -0.416596 -0.605382 19 1 0 0.327106 -0.168173 -0.920544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697521 0.3224700 0.2917336 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 305.8236890955 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.017203 -0.001381 0.015724 Ang= 2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145738860525E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9996 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 -0.000576078 -0.000039860 0.000500259 2 6 -0.000466104 0.000483891 -0.000019823 3 6 -0.000724810 0.000266070 -0.000120806 4 1 0.000178970 0.000068285 -0.000167504 5 1 -0.000011457 0.000039509 -0.000090908 6 16 -0.000121013 0.000100633 -0.000054636 7 8 -0.000525787 -0.000033636 0.000361747 8 8 0.000241294 -0.000013563 0.000203009 9 6 -0.001013526 0.000544151 0.000341982 10 6 -0.000039549 0.000406941 0.000551325 11 1 0.000124882 0.000080334 0.000043304 12 1 0.000106645 0.000013703 -0.000101140 13 6 0.000101978 -0.000477871 -0.000023913 14 1 0.000041136 -0.000100322 0.000009605 15 1 0.000017224 -0.000004825 -0.000019074 16 6 0.000905747 -0.000243557 0.000280840 17 1 -0.000064850 -0.000139662 -0.000052226 18 6 0.001328186 -0.000590540 -0.003198022 19 1 0.000497112 -0.000359682 0.001555982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198022 RMS 0.000601001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249030 RMS 0.000349298 Search for a saddle point. Step number 74 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 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00048 0.00071 0.00310 0.00426 0.00589 Eigenvalues --- 0.00913 0.01048 0.01662 0.01764 0.01889 Eigenvalues --- 0.01955 0.02036 0.02273 0.02431 0.02852 Eigenvalues --- 0.03352 0.04411 0.04470 0.06982 0.07574 Eigenvalues --- 0.08541 0.08613 0.10184 0.10616 0.10741 Eigenvalues --- 0.10836 0.11106 0.11596 0.14711 0.14943 Eigenvalues --- 0.16037 0.17620 0.21198 0.26131 0.26427 Eigenvalues --- 0.26885 0.26955 0.27205 0.27953 0.27968 Eigenvalues --- 0.28119 0.36836 0.37816 0.38941 0.43197 Eigenvalues --- 0.50066 0.54726 0.61337 0.69446 0.75365 Eigenvalues --- 0.76822 Eigenvectors required to have negative eigenvalues: D30 D28 D29 D27 R11 1 0.53406 0.52302 0.42217 0.23563 -0.16671 D12 D11 D8 D14 D13 1 0.13100 0.12986 -0.12384 0.11981 0.11867 RFO step: Lambda0=1.242780497D-06 Lambda=-3.28733349D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09229996 RMS(Int)= 0.00305459 Iteration 2 RMS(Cart)= 0.00461634 RMS(Int)= 0.00014687 Iteration 3 RMS(Cart)= 0.00004307 RMS(Int)= 0.00014320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00003 0.00000 -0.00149 -0.00134 2.75734 R2 2.05487 0.00007 0.00000 0.00105 0.00105 2.05592 R3 2.54309 0.00017 0.00000 0.00108 0.00115 2.54424 R4 2.81051 -0.00010 0.00000 0.00136 0.00122 2.81173 R5 2.53803 -0.00052 0.00000 -0.00015 -0.00015 2.53788 R6 2.78508 0.00002 0.00000 -0.00056 -0.00061 2.78447 R7 2.05680 -0.00009 0.00000 -0.00003 -0.00003 2.05677 R8 2.54670 -0.00081 0.00000 -0.00230 -0.00221 2.54449 R9 2.65319 0.00006 0.00000 0.00017 0.00017 2.65336 R10 2.65700 -0.00013 0.00000 0.00006 0.00006 2.65706 R11 11.01654 -0.00065 0.00000 -0.12925 -0.12925 10.88729 R12 2.53797 -0.00060 0.00000 -0.00015 -0.00015 2.53781 R13 2.78278 0.00115 0.00000 0.00200 0.00192 2.78469 R14 2.03986 -0.00008 0.00000 -0.00005 -0.00005 2.03981 R15 2.04229 0.00009 0.00000 -0.00060 -0.00060 2.04169 R16 2.03981 -0.00004 0.00000 0.00012 0.00012 2.03992 R17 2.03951 -0.00002 0.00000 -0.00003 -0.00003 2.03948 R18 2.05855 -0.00009 0.00000 -0.00010 -0.00010 2.05845 R19 2.07465 -0.00080 0.00000 -0.00365 -0.00365 2.07100 A1 2.04841 -0.00006 0.00000 0.00014 0.00022 2.04863 A2 2.10174 0.00038 0.00000 0.00508 0.00490 2.10664 A3 2.13301 -0.00033 0.00000 -0.00518 -0.00510 2.12791 A4 2.14401 -0.00039 0.00000 -0.00284 -0.00255 2.14146 A5 2.03528 0.00003 0.00000 0.00483 0.00422 2.03950 A6 2.10365 0.00036 0.00000 -0.00182 -0.00153 2.10212 A7 2.04776 -0.00012 0.00000 -0.00062 -0.00055 2.04721 A8 2.10589 0.00025 0.00000 0.00105 0.00090 2.10679 A9 2.12954 -0.00013 0.00000 -0.00042 -0.00035 2.12919 A10 2.43135 0.00044 0.00000 -0.00736 -0.00736 2.42399 A11 0.11595 0.00096 0.00000 0.02516 0.02516 0.14111 A12 2.14577 -0.00063 0.00000 -0.00447 -0.00416 2.14161 A13 2.03510 0.00024 0.00000 0.00741 0.00679 2.04189 A14 2.10201 0.00039 0.00000 -0.00280 -0.00250 2.09951 A15 2.16015 -0.00010 0.00000 -0.00038 -0.00038 2.15977 A16 2.14806 0.00002 0.00000 0.00070 0.00070 2.14876 A17 1.97493 0.00008 0.00000 -0.00030 -0.00030 1.97463 A18 2.15839 -0.00013 0.00000 -0.00036 -0.00036 2.15804 A19 2.15287 0.00007 0.00000 0.00021 0.00021 2.15308 A20 1.97191 0.00007 0.00000 0.00016 0.00016 1.97207 A21 2.12650 0.00000 0.00000 0.00177 0.00141 2.12791 A22 2.03260 -0.00003 0.00000 -0.00111 -0.00094 2.03167 A23 2.12392 0.00003 0.00000 -0.00054 -0.00037 2.12355 A24 1.94586 0.00014 0.00000 -0.03310 -0.03296 1.91290 A25 2.13036 -0.00087 0.00000 -0.00374 -0.00400 2.12636 A26 2.13602 -0.00037 0.00000 -0.00905 -0.00883 2.12719 A27 2.08397 0.00075 0.00000 0.03709 0.03729 2.12126 A28 0.49544 -0.00025 0.00000 0.00611 0.00630 0.50174 A29 2.01680 0.00125 0.00000 0.01279 0.01283 2.02963 D1 -0.07507 0.00001 0.00000 0.01718 0.01719 -0.05788 D2 3.06506 0.00004 0.00000 0.01713 0.01712 3.08218 D3 3.05978 0.00004 0.00000 0.02218 0.02219 3.08197 D4 -0.08328 0.00007 0.00000 0.02212 0.02212 -0.06116 D5 2.60681 0.00025 0.00000 0.01199 0.01213 2.61894 D6 -0.01750 -0.00006 0.00000 0.00106 0.00101 -0.01649 D7 3.12258 0.00014 0.00000 0.00280 0.00272 3.12530 D8 -0.54186 0.00027 0.00000 0.01725 0.01739 -0.52448 D9 3.11701 -0.00003 0.00000 0.00632 0.00626 3.12328 D10 -0.02610 0.00017 0.00000 0.00806 0.00798 -0.01812 D11 -0.32534 0.00014 0.00000 0.08556 0.08560 -0.23974 D12 2.84264 0.00011 0.00000 0.07912 0.07918 2.92182 D13 2.83977 0.00008 0.00000 0.07729 0.07734 2.91711 D14 -0.27544 0.00006 0.00000 0.07084 0.07092 -0.20452 D15 -0.00680 0.00000 0.00000 0.00133 0.00136 -0.00545 D16 3.13996 -0.00001 0.00000 -0.00042 -0.00039 3.13957 D17 3.11038 0.00005 0.00000 0.01000 0.00998 3.12036 D18 -0.02604 0.00004 0.00000 0.00826 0.00823 -0.01781 D19 0.19159 -0.00010 0.00000 -0.05259 -0.05256 0.13903 D20 -2.96851 0.00004 0.00000 -0.04543 -0.04541 -3.01393 D21 -2.92706 -0.00015 0.00000 -0.06064 -0.06061 -2.98767 D22 0.19602 -0.00001 0.00000 -0.05349 -0.05346 0.14256 D23 -0.01048 0.00003 0.00000 0.00542 0.00543 -0.00505 D24 -3.13259 -0.00012 0.00000 -0.00211 -0.00208 -3.13467 D25 3.12958 0.00006 0.00000 0.00536 0.00536 3.13494 D26 0.00746 -0.00009 0.00000 -0.00217 -0.00215 0.00531 D27 0.04834 0.00041 0.00000 0.18327 0.18327 0.23162 D28 -0.78961 -0.00035 0.00000 -0.04118 -0.04107 -0.83068 D29 1.85011 -0.00058 0.00000 -0.04339 -0.04362 1.80650 D30 -2.86360 0.00060 0.00000 -0.08073 -0.08061 -2.94421 D31 -0.00957 0.00007 0.00000 0.00274 0.00277 -0.00680 D32 -3.13979 -0.00011 0.00000 -0.00040 -0.00036 -3.14015 D33 3.10466 0.00010 0.00000 0.00957 0.00954 3.11419 D34 -0.02556 -0.00008 0.00000 0.00643 0.00640 -0.01916 D35 0.19840 -0.00003 0.00000 -0.04809 -0.04807 0.15033 D36 -2.38674 -0.00013 0.00000 -0.03893 -0.03896 -2.42570 D37 -2.94177 -0.00021 0.00000 -0.04970 -0.04968 -2.99145 D38 -2.91751 -0.00004 0.00000 -0.05433 -0.05430 -2.97181 D39 0.78054 -0.00014 0.00000 -0.04517 -0.04519 0.73535 D40 0.22551 -0.00022 0.00000 -0.05594 -0.05591 0.16960 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.351983 0.001800 NO RMS Displacement 0.092252 0.001200 NO Predicted change in Energy=-1.824693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428645 -0.759264 1.440026 2 6 0 -1.822527 0.965427 0.994101 3 6 0 -0.101986 0.069741 2.517159 4 1 0 1.318861 -1.347176 1.653332 5 1 0 0.392245 0.007270 3.484857 6 16 0 2.924916 -1.429217 -2.789548 7 8 0 3.754432 -1.815001 -3.854704 8 8 0 1.771959 -1.884741 -2.126088 9 6 0 -1.390011 -0.007896 -0.044857 10 6 0 -2.072975 -0.204248 -1.184388 11 1 0 -2.984346 0.317200 -1.434689 12 1 0 -1.765738 -0.910017 -1.942539 13 6 0 -2.757378 1.902296 0.766192 14 1 0 -3.261363 2.026516 -0.180300 15 1 0 -3.080409 2.612212 1.512141 16 6 0 -1.159778 0.875945 2.307073 17 1 0 -1.564637 1.506035 3.098034 18 6 0 -0.171240 -0.787474 0.235031 19 1 0 0.219305 -1.391327 -0.591947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870746 0.000000 3 C 1.459121 2.466216 0.000000 4 H 1.087945 3.956139 2.184642 0.000000 5 H 2.184086 3.468017 1.088396 2.459193 0.000000 6 S 4.956764 6.525988 6.290481 4.724968 6.917086 7 O 6.341105 7.895831 7.682764 6.040640 8.276119 8 O 3.973457 5.547915 5.375073 3.844254 6.079969 9 C 2.465146 1.487904 2.868617 3.466340 3.954182 10 C 3.667928 2.485292 4.202537 4.567657 5.284307 11 H 4.590346 2.769304 4.897585 5.551902 5.974894 12 H 4.034822 3.484877 4.859722 4.757746 5.912270 13 C 4.205793 1.342986 3.670865 5.287893 4.571912 14 H 4.899203 2.139014 4.592050 5.976828 5.555141 15 H 4.866777 2.136010 4.042923 5.920327 4.768297 16 C 2.439010 1.473478 1.346487 3.393126 2.133201 17 H 3.442926 2.187532 2.130658 4.306105 2.495058 18 C 1.346355 2.524994 2.438795 2.131958 3.392713 19 H 2.138280 3.498416 3.450288 2.500450 4.313504 6 7 8 9 10 6 S 0.000000 7 O 1.404095 0.000000 8 O 1.406055 2.631193 0.000000 9 C 5.307738 6.651756 4.225178 0.000000 10 C 5.390361 6.609371 4.300508 1.342953 0.000000 11 H 6.309119 7.470868 5.286682 2.139912 1.079424 12 H 4.794708 5.911654 3.674109 2.134523 1.080415 13 C 7.485367 8.807647 6.574330 2.485221 2.951389 14 H 7.551180 8.802266 6.664710 2.767514 2.719700 15 H 8.420309 9.752861 7.550150 3.485205 4.027238 16 C 6.926330 8.328154 5.989106 2.523046 3.767101 17 H 7.964635 9.362817 7.065527 3.492885 4.639247 18 C 4.375625 5.761306 3.248830 1.473596 2.443666 19 H 3.485860 4.829307 2.237807 2.191595 2.648526 11 12 13 14 15 11 H 0.000000 12 H 1.802492 0.000000 13 C 2.721750 4.028607 0.000000 14 H 2.138222 3.737059 1.079481 0.000000 15 H 3.736324 5.105808 1.079245 1.800039 0.000000 16 C 4.200242 4.649306 2.445411 3.453621 2.708388 17 H 4.896374 5.593310 2.648988 3.727902 2.456878 18 C 3.452801 2.701713 3.768966 4.199989 4.653186 19 H 3.727285 2.448704 4.642535 4.895524 5.598538 16 17 18 19 16 C 0.000000 17 H 1.089285 0.000000 18 C 2.835054 3.924095 0.000000 19 H 3.930231 5.019274 1.095927 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 -1.022754 -1.640711 -0.432080 2 6 0 -2.903275 0.409835 0.275086 3 6 0 -2.370376 -1.983485 0.010022 4 1 0 -0.336929 -2.461884 -0.629422 5 1 0 -2.624826 -3.040429 0.062273 6 16 0 3.605982 -0.050663 0.352818 7 8 0 4.987770 0.185202 0.433520 8 8 0 2.565929 0.058019 -0.587112 9 6 0 -1.594015 0.755619 -0.341461 10 6 0 -1.264604 2.010175 -0.689458 11 1 0 -1.917097 2.859915 -0.557742 12 1 0 -0.316554 2.268488 -1.138649 13 6 0 -3.737672 1.336536 0.773703 14 1 0 -3.525871 2.395034 0.771816 15 1 0 -4.690256 1.098045 1.221450 16 6 0 -3.252120 -1.020347 0.338532 17 1 0 -4.259856 -1.258654 0.676497 18 6 0 -0.656612 -0.354448 -0.587451 19 1 0 0.354643 -0.074706 -0.903939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118997 0.3254966 0.2934417 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 306.3114023202 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004049 0.001350 -0.005890 Ang= -0.83 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) = -0.147551141117E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9996 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 0.000072402 -0.000163397 -0.000057800 2 6 0.000094125 -0.000231947 -0.000171971 3 6 0.000282067 -0.000489735 0.000023927 4 1 0.000060781 -0.000005624 0.000035712 5 1 0.000055814 0.000006728 0.000026329 6 16 0.000085299 -0.000012427 -0.000168790 7 8 -0.000222654 0.000023418 0.000208820 8 8 -0.000096834 0.000065783 0.000097202 9 6 -0.000085395 0.000040684 0.000323738 10 6 0.000019992 0.000065994 -0.000219837 11 1 -0.000022529 -0.000019209 -0.000026045 12 1 0.000001389 -0.000048118 -0.000015493 13 6 -0.000116500 0.000131052 0.000089910 14 1 -0.000020681 0.000032901 -0.000002026 15 1 -0.000017015 0.000001929 -0.000014000 16 6 -0.000288142 0.000298101 -0.000140398 17 1 -0.000064324 -0.000005806 0.000055257 18 6 0.000062551 0.000842140 -0.000447115 19 1 0.000199655 -0.000532468 0.000402583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842140 RMS 0.000205974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494612 RMS 0.000120011 Search for a saddle point. Step number 75 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 70 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00045 0.00097 0.00332 0.00381 0.00583 Eigenvalues --- 0.00914 0.01041 0.01659 0.01754 0.01888 Eigenvalues --- 0.01953 0.02033 0.02273 0.02432 0.02841 Eigenvalues --- 0.03338 0.04411 0.04470 0.06972 0.07551 Eigenvalues --- 0.08541 0.08613 0.10189 0.10620 0.10740 Eigenvalues --- 0.10836 0.11111 0.11549 0.14750 0.14946 Eigenvalues --- 0.16020 0.17621 0.21194 0.26132 0.26429 Eigenvalues --- 0.26885 0.26955 0.27200 0.27957 0.27968 Eigenvalues --- 0.28120 0.36847 0.37826 0.38949 0.43219 Eigenvalues --- 0.50066 0.54726 0.61352 0.69443 0.75366 Eigenvalues --- 0.76817 Eigenvectors required to have negative eigenvalues: D30 D28 D29 D27 R11 1 -0.52268 -0.51019 -0.41265 -0.25299 0.16939 D12 D11 D14 D13 D8 1 -0.14519 -0.14448 -0.13311 -0.13240 0.11745 RFO step: Lambda0=1.291891260D-06 Lambda=-4.98865656D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03925088 RMS(Int)= 0.00048407 Iteration 2 RMS(Cart)= 0.00072917 RMS(Int)= 0.00007955 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00007955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75734 -0.00015 0.00000 -0.00057 -0.00055 2.75679 R2 2.05592 0.00006 0.00000 0.00006 0.00006 2.05598 R3 2.54424 -0.00006 0.00000 -0.00027 -0.00026 2.54399 R4 2.81173 -0.00007 0.00000 -0.00019 -0.00020 2.81153 R5 2.53788 0.00021 0.00000 0.00046 0.00046 2.53833 R6 2.78447 0.00005 0.00000 0.00020 0.00019 2.78466 R7 2.05677 0.00005 0.00000 0.00015 0.00015 2.05692 R8 2.54449 0.00049 0.00000 0.00077 0.00078 2.54527 R9 2.65336 -0.00003 0.00000 -0.00034 -0.00034 2.65302 R10 2.65706 0.00010 0.00000 0.00009 0.00009 2.65715 R11 10.88729 -0.00027 0.00000 -0.05296 -0.05296 10.83433 R12 2.53781 0.00022 0.00000 0.00049 0.00049 2.53831 R13 2.78469 0.00008 0.00000 -0.00065 -0.00066 2.78403 R14 2.03981 0.00002 0.00000 -0.00004 -0.00004 2.03977 R15 2.04169 0.00004 0.00000 0.00002 0.00002 2.04171 R16 2.03992 0.00002 0.00000 -0.00002 -0.00002 2.03991 R17 2.03948 0.00000 0.00000 -0.00002 -0.00002 2.03946 R18 2.05845 0.00006 0.00000 0.00020 0.00020 2.05865 R19 2.07100 0.00006 0.00000 0.00084 0.00084 2.07185 A1 2.04863 0.00001 0.00000 0.00044 0.00044 2.04908 A2 2.10664 -0.00008 0.00000 -0.00093 -0.00094 2.10570 A3 2.12791 0.00008 0.00000 0.00049 0.00050 2.12841 A4 2.14146 0.00019 0.00000 0.00060 0.00063 2.14209 A5 2.03950 -0.00008 0.00000 0.00101 0.00094 2.04045 A6 2.10212 -0.00011 0.00000 -0.00158 -0.00154 2.10058 A7 2.04721 0.00000 0.00000 0.00016 0.00017 2.04738 A8 2.10679 -0.00004 0.00000 0.00004 0.00002 2.10681 A9 2.12919 0.00004 0.00000 -0.00020 -0.00019 2.12899 A10 2.42399 0.00029 0.00000 -0.00029 -0.00029 2.42369 A11 0.14111 0.00028 0.00000 -0.00392 -0.00392 0.13719 A12 2.14161 0.00013 0.00000 0.00091 0.00095 2.14255 A13 2.04189 0.00000 0.00000 0.00052 0.00043 2.04233 A14 2.09951 -0.00013 0.00000 -0.00141 -0.00137 2.09815 A15 2.15977 0.00005 0.00000 0.00043 0.00043 2.16020 A16 2.14876 -0.00003 0.00000 -0.00034 -0.00034 2.14842 A17 1.97463 -0.00002 0.00000 -0.00009 -0.00009 1.97454 A18 2.15804 0.00003 0.00000 0.00037 0.00036 2.15840 A19 2.15308 0.00000 0.00000 -0.00003 -0.00003 2.15304 A20 1.97207 -0.00004 0.00000 -0.00033 -0.00033 1.97174 A21 2.12791 0.00003 0.00000 0.00114 0.00110 2.12901 A22 2.03167 -0.00002 0.00000 -0.00027 -0.00025 2.03142 A23 2.12355 -0.00001 0.00000 -0.00086 -0.00084 2.12271 A24 1.91290 -0.00001 0.00000 0.02485 0.02474 1.93764 A25 2.12636 0.00017 0.00000 0.00262 0.00257 2.12893 A26 2.12719 -0.00031 0.00000 0.00030 0.00057 2.12776 A27 2.12126 -0.00008 0.00000 -0.01989 -0.01979 2.10146 A28 0.50174 -0.00004 0.00000 -0.01666 -0.01649 0.48525 A29 2.02963 0.00013 0.00000 -0.00291 -0.00315 2.02649 D1 -0.05788 0.00005 0.00000 0.00924 0.00927 -0.04861 D2 3.08218 0.00004 0.00000 0.00969 0.00977 3.09194 D3 3.08197 -0.00001 0.00000 0.00784 0.00784 3.08982 D4 -0.06116 -0.00001 0.00000 0.00829 0.00834 -0.05282 D5 2.61894 0.00011 0.00000 0.01066 0.01097 2.62991 D6 -0.01649 0.00000 0.00000 0.00172 0.00169 -0.01481 D7 3.12530 0.00018 0.00000 0.00580 0.00572 3.13101 D8 -0.52448 0.00006 0.00000 0.00920 0.00948 -0.51500 D9 3.12328 -0.00006 0.00000 0.00025 0.00019 3.12347 D10 -0.01812 0.00012 0.00000 0.00434 0.00422 -0.01390 D11 -0.23974 0.00001 0.00000 0.02912 0.02914 -0.21060 D12 2.92182 0.00001 0.00000 0.02826 0.02826 2.95007 D13 2.91711 -0.00002 0.00000 0.02683 0.02687 2.94398 D14 -0.20452 -0.00001 0.00000 0.02596 0.02599 -0.17853 D15 -0.00545 -0.00002 0.00000 -0.00006 -0.00005 -0.00549 D16 3.13957 -0.00002 0.00000 -0.00071 -0.00070 3.13887 D17 3.12036 0.00001 0.00000 0.00234 0.00232 3.12268 D18 -0.01781 0.00001 0.00000 0.00169 0.00167 -0.01614 D19 0.13903 0.00000 0.00000 -0.01731 -0.01734 0.12169 D20 -3.01393 0.00004 0.00000 -0.01604 -0.01606 -3.02999 D21 -2.98767 -0.00002 0.00000 -0.01957 -0.01958 -3.00724 D22 0.14256 0.00001 0.00000 -0.01830 -0.01830 0.12426 D23 -0.00505 0.00002 0.00000 0.00015 0.00014 -0.00491 D24 -3.13467 -0.00002 0.00000 -0.00119 -0.00122 -3.13589 D25 3.13494 0.00001 0.00000 0.00063 0.00066 3.13559 D26 0.00531 -0.00003 0.00000 -0.00071 -0.00070 0.00461 D27 0.23162 -0.00005 0.00000 -0.01879 -0.01879 0.21282 D28 -0.83068 -0.00028 0.00000 -0.07501 -0.07511 -0.90578 D29 1.80650 -0.00007 0.00000 -0.05847 -0.05864 1.74785 D30 -2.94421 0.00035 0.00000 -0.03949 -0.03922 -2.98343 D31 -0.00680 -0.00001 0.00000 0.00098 0.00097 -0.00583 D32 -3.14015 0.00003 0.00000 0.00187 0.00186 -3.13829 D33 3.11419 -0.00001 0.00000 0.00189 0.00190 3.11610 D34 -0.01916 0.00002 0.00000 0.00279 0.00280 -0.01636 D35 0.15033 0.00003 0.00000 -0.01889 -0.01890 0.13143 D36 -2.42570 -0.00013 0.00000 -0.04250 -0.04238 -2.46808 D37 -2.99145 -0.00014 0.00000 -0.02276 -0.02271 -3.01416 D38 -2.97181 0.00004 0.00000 -0.01976 -0.01979 -2.99160 D39 0.73535 -0.00013 0.00000 -0.04337 -0.04327 0.69208 D40 0.16960 -0.00014 0.00000 -0.02363 -0.02360 0.14600 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.136624 0.001800 NO RMS Displacement 0.039748 0.001200 NO Predicted change in Energy=-2.506513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438202 -0.750168 1.456841 2 6 0 -1.823056 0.959978 0.995154 3 6 0 -0.104016 0.076995 2.529218 4 1 0 1.325602 -1.339228 1.678697 5 1 0 0.384594 0.019185 3.500142 6 16 0 2.866057 -1.441064 -2.812925 7 8 0 3.685737 -1.841803 -3.879936 8 8 0 1.740340 -1.905379 -2.109864 9 6 0 -1.364354 0.003865 -0.048389 10 6 0 -2.019969 -0.177544 -1.206614 11 1 0 -2.926433 0.345336 -1.471233 12 1 0 -1.693440 -0.872410 -1.966786 13 6 0 -2.778482 1.877012 0.770496 14 1 0 -3.282186 1.996714 -0.176719 15 1 0 -3.120563 2.573632 1.520462 16 6 0 -1.166163 0.876119 2.311550 17 1 0 -1.579833 1.503782 3.100025 18 6 0 -0.149747 -0.776182 0.246079 19 1 0 0.245685 -1.382560 -0.577313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872462 0.000000 3 C 1.458831 2.467409 0.000000 4 H 1.087975 3.958235 2.184692 0.000000 5 H 2.184000 3.468973 1.088475 2.459358 0.000000 6 S 4.960113 6.500327 6.297962 4.749531 6.938646 7 O 6.341873 7.871676 7.689035 6.059804 8.296166 8 O 3.968811 5.527133 5.371455 3.853015 6.083926 9 C 2.466473 1.487798 2.870167 3.467360 3.956151 10 C 3.669399 2.486064 4.206198 4.568082 5.289062 11 H 4.592876 2.770973 4.903228 5.553342 5.981960 12 H 4.034856 3.485332 4.862272 4.756267 5.916120 13 C 4.209536 1.343228 3.672319 5.292686 4.572477 14 H 4.904606 2.139432 4.594364 5.983543 5.556546 15 H 4.869959 2.136200 4.043555 5.924854 4.767647 16 C 2.439123 1.473580 1.346898 3.393694 2.133527 17 H 3.442790 2.187547 2.130628 4.306324 2.494613 18 C 1.346219 2.524941 2.437771 2.132152 3.392206 19 H 2.138870 3.498546 3.450090 2.501535 4.313911 6 7 8 9 10 6 S 0.000000 7 O 1.403916 0.000000 8 O 1.406102 2.630926 0.000000 9 C 5.256125 6.602322 4.187363 0.000000 10 C 5.296222 6.517015 4.235705 1.343214 0.000000 11 H 6.208405 7.369275 5.220377 2.140369 1.079400 12 H 4.672080 5.790977 3.588640 2.134573 1.080427 13 C 7.464004 8.788756 6.559169 2.485762 2.950509 14 H 7.521222 8.774963 6.647491 2.768753 2.716850 15 H 8.410448 9.746081 7.541166 3.485580 4.027061 16 C 6.920143 8.322412 5.977741 2.523771 3.770499 17 H 7.962476 9.361572 7.056122 3.494094 4.644105 18 C 4.346797 5.733279 3.224590 1.473246 2.442624 19 H 3.444958 4.790844 2.203643 2.189557 2.642209 11 12 13 14 15 11 H 0.000000 12 H 1.802429 0.000000 13 C 2.719056 4.028566 0.000000 14 H 2.128233 3.736352 1.079473 0.000000 15 H 3.735402 5.106152 1.079235 1.799828 0.000000 16 C 4.205916 4.651831 2.444628 3.453226 2.706852 17 H 4.904256 5.597479 2.646274 3.725324 2.452233 18 C 3.452093 2.699818 3.771564 4.204745 4.655218 19 H 3.721162 2.439486 4.646179 4.901616 5.602119 16 17 18 19 16 C 0.000000 17 H 1.089392 0.000000 18 C 2.833615 3.922804 0.000000 19 H 3.929437 5.018595 1.096373 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 -1.038705 -1.661573 -0.402546 2 6 0 -2.894099 0.429781 0.256840 3 6 0 -2.396363 -1.976116 0.028750 4 1 0 -0.366927 -2.496482 -0.590513 5 1 0 -2.669255 -3.027951 0.091591 6 16 0 3.588439 -0.041510 0.350890 7 8 0 4.972100 0.185786 0.420158 8 8 0 2.551303 0.019393 -0.596614 9 6 0 -1.563580 0.747264 -0.328368 10 6 0 -1.194681 1.995435 -0.660341 11 1 0 -1.827451 2.861088 -0.536445 12 1 0 -0.231179 2.231715 -1.088310 13 6 0 -3.730748 1.375785 0.714396 14 1 0 -3.506036 2.431503 0.699347 15 1 0 -4.698811 1.157195 1.138450 16 6 0 -3.265820 -0.994012 0.334775 17 1 0 -4.281324 -1.212077 0.663372 18 6 0 -0.647868 -0.383126 -0.561058 19 1 0 0.369921 -0.122892 -0.874775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0300463 0.3281156 0.2949110 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 306.6440899764 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006560 0.000687 0.002520 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147897036741E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9996 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 -0.000020776 -0.000126067 -0.000049896 2 6 0.000006110 -0.000063799 -0.000075054 3 6 -0.000064579 -0.000093342 0.000035955 4 1 0.000055697 0.000021934 0.000003992 5 1 0.000014217 0.000014334 -0.000005280 6 16 0.000056195 0.000008497 -0.000089411 7 8 -0.000115116 -0.000010419 0.000088315 8 8 -0.000022545 0.000058932 -0.000020585 9 6 -0.000298780 0.000173005 0.000370331 10 6 0.000016007 0.000101258 -0.000048783 11 1 -0.000000275 0.000008706 -0.000001005 12 1 0.000013976 -0.000025661 -0.000021996 13 6 -0.000003637 0.000022809 0.000057279 14 1 -0.000009144 -0.000002271 -0.000007453 15 1 -0.000001701 0.000009110 -0.000008650 16 6 0.000049291 0.000039715 -0.000095167 17 1 -0.000050374 -0.000032120 0.000021373 18 6 -0.000001480 0.000373693 -0.000715456 19 1 0.000376914 -0.000478314 0.000561492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715456 RMS 0.000173360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431042 RMS 0.000093690 Search for a saddle point. Step number 76 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 70 73 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00034 0.00087 0.00265 0.00394 0.00588 Eigenvalues --- 0.00914 0.01028 0.01661 0.01764 0.01889 Eigenvalues --- 0.01952 0.02036 0.02273 0.02432 0.02836 Eigenvalues --- 0.03323 0.04411 0.04470 0.06967 0.07520 Eigenvalues --- 0.08541 0.08613 0.10187 0.10620 0.10739 Eigenvalues --- 0.10836 0.11110 0.11516 0.14760 0.14944 Eigenvalues --- 0.16007 0.17616 0.21171 0.26132 0.26429 Eigenvalues --- 0.26885 0.26954 0.27197 0.27958 0.27968 Eigenvalues --- 0.28120 0.36844 0.37824 0.38951 0.43218 Eigenvalues --- 0.50065 0.54725 0.61346 0.69439 0.75366 Eigenvalues --- 0.76812 Eigenvectors required to have negative eigenvalues: D28 D30 D29 D27 D12 1 -0.51778 -0.47921 -0.43138 -0.29375 -0.15743 D11 D14 D13 D21 R11 1 -0.15248 -0.14318 -0.13823 0.11888 0.11674 RFO step: Lambda0=3.872758842D-06 Lambda=-3.45973163D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05122701 RMS(Int)= 0.00087706 Iteration 2 RMS(Cart)= 0.00104652 RMS(Int)= 0.00007594 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00007594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75679 -0.00001 0.00000 -0.00099 -0.00093 2.75586 R2 2.05598 0.00003 0.00000 -0.00004 -0.00004 2.05594 R3 2.54399 -0.00003 0.00000 0.00030 0.00032 2.54431 R4 2.81153 -0.00009 0.00000 -0.00020 -0.00025 2.81128 R5 2.53833 0.00002 0.00000 0.00044 0.00044 2.53878 R6 2.78466 -0.00006 0.00000 0.00020 0.00018 2.78484 R7 2.05692 0.00000 0.00000 0.00007 0.00007 2.05699 R8 2.54527 0.00000 0.00000 0.00071 0.00074 2.54601 R9 2.65302 -0.00008 0.00000 -0.00026 -0.00026 2.65276 R10 2.65715 -0.00001 0.00000 -0.00013 -0.00013 2.65702 R11 10.83433 -0.00005 0.00000 -0.05296 -0.05296 10.78137 R12 2.53831 0.00004 0.00000 0.00048 0.00048 2.53878 R13 2.78403 0.00031 0.00000 -0.00015 -0.00018 2.78385 R14 2.03977 0.00000 0.00000 0.00003 0.00003 2.03980 R15 2.04171 0.00004 0.00000 0.00033 0.00033 2.04204 R16 2.03991 0.00001 0.00000 0.00010 0.00010 2.04001 R17 2.03946 0.00000 0.00000 -0.00006 -0.00006 2.03940 R18 2.05865 0.00002 0.00000 0.00032 0.00032 2.05897 R19 2.07185 -0.00002 0.00000 0.00066 0.00066 2.07250 A1 2.04908 -0.00002 0.00000 -0.00014 -0.00010 2.04897 A2 2.10570 0.00002 0.00000 -0.00020 -0.00027 2.10543 A3 2.12841 0.00000 0.00000 0.00033 0.00036 2.12877 A4 2.14209 0.00006 0.00000 0.00038 0.00049 2.14258 A5 2.04045 -0.00003 0.00000 0.00165 0.00142 2.04186 A6 2.10058 -0.00004 0.00000 -0.00199 -0.00187 2.09870 A7 2.04738 -0.00001 0.00000 0.00026 0.00029 2.04767 A8 2.10681 0.00002 0.00000 0.00001 -0.00004 2.10677 A9 2.12899 -0.00001 0.00000 -0.00027 -0.00024 2.12875 A10 2.42369 0.00009 0.00000 0.00157 0.00157 2.42527 A11 0.13719 0.00018 0.00000 -0.02759 -0.02759 0.10960 A12 2.14255 -0.00004 0.00000 0.00077 0.00089 2.14344 A13 2.04233 0.00004 0.00000 0.00151 0.00127 2.04359 A14 2.09815 0.00000 0.00000 -0.00222 -0.00210 2.09604 A15 2.16020 0.00000 0.00000 0.00037 0.00037 2.16057 A16 2.14842 0.00000 0.00000 -0.00052 -0.00052 2.14790 A17 1.97454 0.00001 0.00000 0.00015 0.00015 1.97469 A18 2.15840 -0.00001 0.00000 0.00011 0.00011 2.15851 A19 2.15304 0.00001 0.00000 0.00018 0.00018 2.15322 A20 1.97174 -0.00001 0.00000 -0.00028 -0.00028 1.97146 A21 2.12901 0.00004 0.00000 0.00158 0.00144 2.13045 A22 2.03142 -0.00003 0.00000 -0.00044 -0.00038 2.03104 A23 2.12271 -0.00001 0.00000 -0.00109 -0.00103 2.12168 A24 1.93764 0.00001 0.00000 0.02377 0.02390 1.96154 A25 2.12893 -0.00010 0.00000 0.00211 0.00199 2.13092 A26 2.12776 -0.00029 0.00000 -0.00121 -0.00121 2.12656 A27 2.10146 0.00011 0.00000 -0.02604 -0.02600 2.07546 A28 0.48525 -0.00005 0.00000 -0.00051 -0.00009 0.48516 A29 2.02649 0.00039 0.00000 -0.00092 -0.00082 2.02567 D1 -0.04861 0.00002 0.00000 0.01526 0.01526 -0.03335 D2 3.09194 0.00001 0.00000 0.01659 0.01660 3.10854 D3 3.08982 0.00000 0.00000 0.01340 0.01340 3.10321 D4 -0.05282 -0.00001 0.00000 0.01473 0.01474 -0.03808 D5 2.62991 0.00007 0.00000 -0.00537 -0.00527 2.62463 D6 -0.01481 0.00000 0.00000 0.00203 0.00202 -0.01279 D7 3.13101 0.00011 0.00000 0.00855 0.00845 3.13946 D8 -0.51500 0.00005 0.00000 -0.00732 -0.00722 -0.52222 D9 3.12347 -0.00002 0.00000 0.00008 0.00007 3.12354 D10 -0.01390 0.00009 0.00000 0.00660 0.00650 -0.00739 D11 -0.21060 0.00002 0.00000 0.05162 0.05162 -0.15898 D12 2.95007 -0.00001 0.00000 0.04802 0.04801 2.99808 D13 2.94398 0.00001 0.00000 0.04856 0.04856 2.99254 D14 -0.17853 -0.00001 0.00000 0.04496 0.04495 -0.13358 D15 -0.00549 0.00000 0.00000 0.00146 0.00146 -0.00403 D16 3.13887 0.00000 0.00000 0.00014 0.00014 3.13901 D17 3.12268 0.00001 0.00000 0.00465 0.00465 3.12733 D18 -0.01614 0.00001 0.00000 0.00333 0.00332 -0.01282 D19 0.12169 0.00000 0.00000 -0.03078 -0.03080 0.09089 D20 -3.02999 0.00003 0.00000 -0.02647 -0.02648 -3.05647 D21 -3.00724 -0.00001 0.00000 -0.03378 -0.03380 -3.04104 D22 0.12426 0.00003 0.00000 -0.02947 -0.02948 0.09478 D23 -0.00491 0.00001 0.00000 0.00078 0.00077 -0.00413 D24 -3.13589 -0.00002 0.00000 -0.00376 -0.00377 -3.13966 D25 3.13559 0.00001 0.00000 0.00218 0.00218 3.13777 D26 0.00461 -0.00003 0.00000 -0.00236 -0.00237 0.00225 D27 0.21282 -0.00010 0.00000 -0.02250 -0.02250 0.19032 D28 -0.90578 -0.00020 0.00000 0.01650 0.01656 -0.88922 D29 1.74785 -0.00019 0.00000 0.01807 0.01800 1.76586 D30 -2.98343 0.00043 0.00000 0.06538 0.06538 -2.91805 D31 -0.00583 -0.00001 0.00000 0.00096 0.00097 -0.00486 D32 -3.13829 -0.00001 0.00000 0.00032 0.00032 -3.13797 D33 3.11610 0.00002 0.00000 0.00472 0.00472 3.12081 D34 -0.01636 0.00002 0.00000 0.00407 0.00407 -0.01229 D35 0.13143 0.00002 0.00000 -0.03204 -0.03205 0.09938 D36 -2.46808 -0.00003 0.00000 -0.03853 -0.03862 -2.50670 D37 -3.01416 -0.00009 0.00000 -0.03821 -0.03813 -3.05229 D38 -2.99160 -0.00001 0.00000 -0.03558 -0.03559 -3.02718 D39 0.69208 -0.00005 0.00000 -0.04207 -0.04216 0.64992 D40 0.14600 -0.00011 0.00000 -0.04175 -0.04167 0.10433 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.174103 0.001800 NO RMS Displacement 0.051841 0.001200 NO Predicted change in Energy=-1.564991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446572 -0.743447 1.481520 2 6 0 -1.822633 0.953066 0.997015 3 6 0 -0.101278 0.092548 2.543463 4 1 0 1.326486 -1.338589 1.716472 5 1 0 0.384343 0.046274 3.516548 6 16 0 2.800885 -1.469721 -2.822051 7 8 0 3.629082 -1.843539 -3.892073 8 8 0 1.657506 -1.939151 -2.151787 9 6 0 -1.333457 0.016085 -0.049847 10 6 0 -1.951128 -0.140806 -1.232543 11 1 0 -2.846448 0.390607 -1.517402 12 1 0 -1.601308 -0.822503 -1.994525 13 6 0 -2.807883 1.839367 0.776459 14 1 0 -3.317073 1.945211 -0.169535 15 1 0 -3.171883 2.521826 1.529075 16 6 0 -1.166460 0.885197 2.314796 17 1 0 -1.585946 1.516641 3.097392 18 6 0 -0.128904 -0.771518 0.264638 19 1 0 0.267504 -1.391268 -0.548730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874403 0.000000 3 C 1.458338 2.468816 0.000000 4 H 1.087955 3.960587 2.184165 0.000000 5 H 2.183774 3.470023 1.088514 2.458811 0.000000 6 S 4.958930 6.467772 6.296981 4.773807 6.950953 7 O 6.341457 7.838710 7.686361 6.083806 8.305865 8 O 4.012105 5.512825 5.409851 3.928571 6.139452 9 C 2.467889 1.487664 2.872171 3.468476 3.958651 10 C 3.671278 2.486765 4.211250 4.568821 5.295592 11 H 4.596041 2.772518 4.910746 5.555308 5.991430 12 H 4.035214 3.485820 4.866286 4.754979 5.921951 13 C 4.214204 1.343463 3.674152 5.298683 4.573136 14 H 4.911200 2.139752 4.597179 5.991912 5.558205 15 H 4.874165 2.136486 4.044625 5.930704 4.767090 16 C 2.438996 1.473674 1.347291 3.393818 2.133774 17 H 3.442407 2.187514 2.130520 4.305989 2.493935 18 C 1.346389 2.525725 2.437298 2.132499 3.392216 19 H 2.138611 3.500558 3.449547 2.501072 4.313545 6 7 8 9 10 6 S 0.000000 7 O 1.403780 0.000000 8 O 1.406035 2.631511 0.000000 9 C 5.194759 6.545816 4.145716 0.000000 10 C 5.184030 6.411797 4.135370 1.343467 0.000000 11 H 6.087306 7.250031 5.110363 2.140824 1.079418 12 H 4.525814 5.656870 3.448406 2.134654 1.080602 13 C 7.440270 8.763191 6.541523 2.486176 2.948085 14 H 7.491796 8.744197 6.615438 2.769581 2.710583 15 H 8.398732 9.731309 7.534723 3.485906 4.025716 16 C 6.904539 8.304724 5.991835 2.524832 3.775182 17 H 7.949997 9.345584 7.072224 3.495787 4.650680 18 C 4.312632 5.705255 3.223931 1.473149 2.441280 19 H 3.404726 4.762635 2.191362 2.189203 2.636965 11 12 13 14 15 11 H 0.000000 12 H 1.802680 0.000000 13 C 2.713336 4.027372 0.000000 14 H 2.110694 3.732918 1.079529 0.000000 15 H 3.732161 5.105585 1.079202 1.799678 0.000000 16 C 4.213398 4.655704 2.443602 3.452631 2.705112 17 H 4.914585 5.603521 2.642728 3.722000 2.446469 18 C 3.451267 2.697107 3.775661 4.211121 4.658824 19 H 3.716195 2.430283 4.653079 4.911728 5.608829 16 17 18 19 16 C 0.000000 17 H 1.089562 0.000000 18 C 2.832733 3.922135 0.000000 19 H 3.929164 5.018508 1.096721 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 -1.060927 -1.686122 -0.381646 2 6 0 -2.882605 0.448942 0.238983 3 6 0 -2.425309 -1.969645 0.048269 4 1 0 -0.408493 -2.536148 -0.569879 5 1 0 -2.718164 -3.015278 0.124099 6 16 0 3.565144 -0.050313 0.335702 7 8 0 4.948322 0.164582 0.441702 8 8 0 2.546984 0.051395 -0.628632 9 6 0 -1.529267 0.735805 -0.308128 10 6 0 -1.112077 1.978042 -0.604272 11 1 0 -1.718557 2.861656 -0.475618 12 1 0 -0.131268 2.190772 -1.004847 13 6 0 -3.722726 1.415702 0.644524 14 1 0 -3.485289 2.468235 0.610157 15 1 0 -4.707135 1.218995 1.040657 16 6 0 -3.278234 -0.967289 0.336359 17 1 0 -4.299875 -1.163184 0.660428 18 6 0 -0.641582 -0.416627 -0.540692 19 1 0 0.380390 -0.180692 -0.861168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440729 0.3311533 0.2967163 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 306.9546199524 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003214 0.000843 0.002969 Ang= 0.51 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) = -0.148057616931E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 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 -0.000113546 -0.000114344 -0.000297466 2 6 0.000062603 0.000068112 0.000033814 3 6 -0.000461007 0.000335798 0.000019414 4 1 0.000070863 0.000051802 -0.000030226 5 1 -0.000008018 0.000025194 -0.000020893 6 16 0.000127216 0.000059844 -0.000124961 7 8 -0.000121880 -0.000040938 0.000062185 8 8 0.000001589 0.000052475 -0.000002830 9 6 -0.000209915 0.000206024 0.000284650 10 6 0.000017951 0.000124653 0.000065674 11 1 0.000011832 0.000008852 0.000015645 12 1 0.000021281 -0.000026246 -0.000020941 13 6 0.000054144 -0.000057050 0.000013942 14 1 -0.000000703 -0.000015690 -0.000004766 15 1 0.000010764 0.000015562 0.000002856 16 6 0.000261315 -0.000292602 -0.000009045 17 1 0.000013432 -0.000010847 -0.000037063 18 6 -0.000103728 -0.000199739 -0.000438634 19 1 0.000365808 -0.000190861 0.000488645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488645 RMS 0.000163440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480736 RMS 0.000114855 Search for a saddle point. Step number 77 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 70 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00022 0.00072 0.00238 0.00408 0.00587 Eigenvalues --- 0.00917 0.01027 0.01666 0.01782 0.01893 Eigenvalues --- 0.01953 0.02043 0.02276 0.02435 0.02841 Eigenvalues --- 0.03336 0.04411 0.04470 0.06967 0.07533 Eigenvalues --- 0.08541 0.08613 0.10185 0.10621 0.10738 Eigenvalues --- 0.10835 0.11113 0.11500 0.14776 0.14940 Eigenvalues --- 0.15981 0.17616 0.21168 0.26131 0.26429 Eigenvalues --- 0.26885 0.26954 0.27193 0.27960 0.27968 Eigenvalues --- 0.28120 0.36842 0.37820 0.38952 0.43219 Eigenvalues --- 0.50065 0.54724 0.61350 0.69437 0.75365 Eigenvalues --- 0.76811 Eigenvectors required to have negative eigenvalues: D28 D29 D30 D27 A28 1 -0.57793 -0.46816 -0.45631 -0.35369 -0.11949 D8 D39 D5 D36 A24 1 0.11578 -0.11505 0.10819 -0.10542 0.09129 RFO step: Lambda0=2.076965208D-05 Lambda=-2.16238529D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03146484 RMS(Int)= 0.00138887 Iteration 2 RMS(Cart)= 0.00257576 RMS(Int)= 0.00014436 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00014415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75586 0.00017 0.00000 -0.00050 -0.00047 2.75539 R2 2.05594 0.00002 0.00000 -0.00012 -0.00012 2.05582 R3 2.54431 -0.00024 0.00000 -0.00014 -0.00008 2.54423 R4 2.81128 -0.00011 0.00000 0.00017 0.00013 2.81141 R5 2.53878 -0.00009 0.00000 0.00021 0.00021 2.53898 R6 2.78484 -0.00020 0.00000 0.00012 0.00007 2.78491 R7 2.05699 -0.00002 0.00000 0.00004 0.00004 2.05704 R8 2.54601 -0.00048 0.00000 0.00011 0.00009 2.54610 R9 2.65276 -0.00014 0.00000 0.00073 0.00073 2.65349 R10 2.65702 -0.00002 0.00000 0.00016 0.00016 2.65718 R11 10.78137 0.00004 0.00000 -0.05893 -0.05893 10.72244 R12 2.53878 -0.00009 0.00000 0.00016 0.00016 2.53895 R13 2.78385 0.00022 0.00000 -0.00032 -0.00030 2.78355 R14 2.03980 -0.00001 0.00000 0.00007 0.00007 2.03987 R15 2.04204 0.00004 0.00000 0.00022 0.00022 2.04226 R16 2.04001 0.00000 0.00000 0.00010 0.00010 2.04012 R17 2.03940 0.00001 0.00000 -0.00001 -0.00001 2.03938 R18 2.05897 -0.00004 0.00000 0.00011 0.00011 2.05909 R19 2.07250 -0.00012 0.00000 -0.00019 -0.00019 2.07231 A1 2.04897 -0.00001 0.00000 0.00030 0.00027 2.04924 A2 2.10543 0.00004 0.00000 -0.00030 -0.00024 2.10519 A3 2.12877 -0.00003 0.00000 0.00000 -0.00003 2.12874 A4 2.14258 -0.00002 0.00000 -0.00009 -0.00002 2.14256 A5 2.04186 0.00001 0.00000 0.00111 0.00095 2.04281 A6 2.09870 0.00001 0.00000 -0.00098 -0.00090 2.09780 A7 2.04767 -0.00002 0.00000 0.00001 0.00002 2.04769 A8 2.10677 0.00008 0.00000 0.00011 0.00009 2.10685 A9 2.12875 -0.00005 0.00000 -0.00012 -0.00011 2.12864 A10 2.42527 0.00011 0.00000 -0.00066 -0.00066 2.42461 A11 0.10960 0.00044 0.00000 -0.00970 -0.00970 0.09990 A12 2.14344 -0.00011 0.00000 0.00061 0.00063 2.14408 A13 2.04359 0.00006 0.00000 0.00060 0.00053 2.04413 A14 2.09604 0.00005 0.00000 -0.00119 -0.00116 2.09489 A15 2.16057 -0.00002 0.00000 0.00019 0.00019 2.16076 A16 2.14790 0.00000 0.00000 -0.00012 -0.00012 2.14777 A17 1.97469 0.00002 0.00000 -0.00005 -0.00005 1.97464 A18 2.15851 -0.00002 0.00000 -0.00001 -0.00001 2.15850 A19 2.15322 0.00000 0.00000 0.00009 0.00009 2.15331 A20 1.97146 0.00001 0.00000 -0.00008 -0.00008 1.97138 A21 2.13045 0.00002 0.00000 0.00089 0.00078 2.13123 A22 2.03104 -0.00002 0.00000 -0.00027 -0.00021 2.03083 A23 2.12168 0.00000 0.00000 -0.00062 -0.00056 2.12112 A24 1.96154 0.00006 0.00000 -0.00302 -0.00307 1.95847 A25 2.13092 -0.00021 0.00000 0.00160 0.00135 2.13227 A26 2.12656 -0.00017 0.00000 0.00057 0.00018 2.12674 A27 2.07546 0.00011 0.00000 -0.01889 -0.01952 2.05594 A28 0.48516 -0.00006 0.00000 0.03613 0.03636 0.52152 A29 2.02567 0.00038 0.00000 -0.00213 -0.00150 2.02416 D1 -0.03335 -0.00002 0.00000 0.01066 0.01062 -0.02273 D2 3.10854 -0.00004 0.00000 0.01091 0.01083 3.11937 D3 3.10321 0.00000 0.00000 0.01093 0.01093 3.11414 D4 -0.03808 -0.00002 0.00000 0.01118 0.01114 -0.02694 D5 2.62463 0.00000 0.00000 -0.04622 -0.04646 2.57817 D6 -0.01279 0.00004 0.00000 0.00049 0.00051 -0.01227 D7 3.13946 0.00000 0.00000 -0.00442 -0.00441 3.13504 D8 -0.52222 0.00002 0.00000 -0.04593 -0.04614 -0.56836 D9 3.12354 0.00006 0.00000 0.00077 0.00083 3.12438 D10 -0.00739 0.00002 0.00000 -0.00413 -0.00410 -0.01149 D11 -0.15898 0.00003 0.00000 0.04128 0.04123 -0.11774 D12 2.99808 -0.00001 0.00000 0.04050 0.04048 3.03857 D13 2.99254 0.00003 0.00000 0.03730 0.03723 3.02977 D14 -0.13358 -0.00002 0.00000 0.03653 0.03648 -0.09711 D15 -0.00403 0.00001 0.00000 0.00021 0.00020 -0.00383 D16 3.13901 0.00001 0.00000 -0.00070 -0.00071 3.13830 D17 3.12733 0.00001 0.00000 0.00433 0.00434 3.13166 D18 -0.01282 0.00002 0.00000 0.00341 0.00343 -0.00939 D19 0.09089 0.00003 0.00000 -0.02693 -0.02692 0.06397 D20 -3.05647 0.00000 0.00000 -0.02522 -0.02521 -3.08168 D21 -3.04104 0.00003 0.00000 -0.03080 -0.03082 -3.07186 D22 0.09478 0.00000 0.00000 -0.02909 -0.02911 0.06567 D23 -0.00413 -0.00001 0.00000 0.00296 0.00298 -0.00116 D24 -3.13966 0.00002 0.00000 0.00116 0.00118 -3.13848 D25 3.13777 -0.00004 0.00000 0.00322 0.00320 3.14097 D26 0.00225 -0.00001 0.00000 0.00142 0.00140 0.00365 D27 0.19032 -0.00005 0.00000 0.06936 0.06936 0.25968 D28 -0.88922 -0.00010 0.00000 0.16132 0.16138 -0.72784 D29 1.76586 -0.00024 0.00000 0.12260 0.12304 1.88889 D30 -2.91805 0.00035 0.00000 0.17147 0.17098 -2.74707 D31 -0.00486 -0.00002 0.00000 0.00257 0.00258 -0.00228 D32 -3.13797 -0.00002 0.00000 0.00105 0.00107 -3.13690 D33 3.12081 0.00003 0.00000 0.00338 0.00337 3.12418 D34 -0.01229 0.00002 0.00000 0.00186 0.00185 -0.01044 D35 0.09938 -0.00003 0.00000 -0.02460 -0.02459 0.07479 D36 -2.50670 0.00004 0.00000 0.02018 0.01993 -2.48677 D37 -3.05229 0.00001 0.00000 -0.01995 -0.01992 -3.07221 D38 -3.02718 -0.00007 0.00000 -0.02537 -0.02533 -3.05251 D39 0.64992 0.00000 0.00000 0.01941 0.01918 0.66910 D40 0.10433 -0.00003 0.00000 -0.02071 -0.02066 0.08367 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.116636 0.001800 NO RMS Displacement 0.033836 0.001200 NO Predicted change in Energy= 6.115247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438286 -0.765554 1.489603 2 6 0 -1.813780 0.951266 0.990854 3 6 0 -0.087819 0.100138 2.538328 4 1 0 1.305353 -1.376154 1.732235 5 1 0 0.405748 0.067022 3.507970 6 16 0 2.779901 -1.453016 -2.783725 7 8 0 3.613872 -1.781818 -3.864493 8 8 0 1.606309 -1.924071 -2.168939 9 6 0 -1.327909 0.007954 -0.051951 10 6 0 -1.932687 -0.136190 -1.243000 11 1 0 -2.813552 0.412752 -1.539581 12 1 0 -1.585195 -0.823352 -2.001291 13 6 0 -2.812063 1.823862 0.773610 14 1 0 -3.335153 1.913008 -0.166566 15 1 0 -3.174271 2.510298 1.523458 16 6 0 -1.143609 0.903266 2.302491 17 1 0 -1.545772 1.557526 3.075463 18 6 0 -0.141030 -0.800913 0.274782 19 1 0 0.241346 -1.439746 -0.530362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875417 0.000000 3 C 1.458092 2.469420 0.000000 4 H 1.087892 3.961758 2.184068 0.000000 5 H 2.183586 3.470456 1.088536 2.458716 0.000000 6 S 4.921087 6.413262 6.241823 4.751220 6.894385 7 O 6.307415 7.778403 7.631539 6.067717 8.250060 8 O 4.011405 5.472556 5.396837 3.950942 6.134582 9 C 2.468633 1.487733 2.873302 3.468882 3.960062 10 C 3.672157 2.487329 4.214004 4.568856 5.299178 11 H 4.597696 2.773561 4.914945 5.556109 5.996765 12 H 4.035364 3.486324 4.868584 4.753954 5.925249 13 C 4.216929 1.343572 3.675181 5.302092 4.573567 14 H 4.914919 2.139893 4.598709 5.996527 5.559156 15 H 4.876774 2.136629 4.045370 5.934234 4.767014 16 C 2.438881 1.473711 1.347341 3.393872 2.133774 17 H 3.442112 2.187458 2.130286 4.305770 2.493410 18 C 1.346346 2.526061 2.436876 2.132392 3.392018 19 H 2.138593 3.500655 3.449123 2.501100 4.313410 6 7 8 9 10 6 S 0.000000 7 O 1.404165 0.000000 8 O 1.406120 2.631626 0.000000 9 C 5.145010 6.493071 4.101706 0.000000 10 C 5.129947 6.351743 4.071655 1.343552 0.000000 11 H 6.026251 7.178658 5.039048 2.141037 1.079453 12 H 4.479146 5.605398 3.380146 2.134759 1.080717 13 C 7.393418 8.706640 6.498277 2.486319 2.946493 14 H 7.454766 8.695709 6.568921 2.769728 2.706443 15 H 8.349362 9.671151 7.493422 3.486071 4.024763 16 C 6.842192 8.238628 5.962346 2.525657 3.778044 17 H 7.880666 9.270175 7.039949 3.497049 4.654836 18 C 4.279199 5.674070 3.207249 1.472991 2.440400 19 H 3.394419 4.754722 2.186922 2.187984 2.633161 11 12 13 14 15 11 H 0.000000 12 H 1.802773 0.000000 13 C 2.709628 4.026540 0.000000 14 H 2.099525 3.730447 1.079584 0.000000 15 H 3.729882 5.105119 1.079194 1.799671 0.000000 16 C 4.217917 4.658191 2.443094 3.452344 2.704262 17 H 4.921016 5.607456 2.640635 3.720081 2.443053 18 C 3.450691 2.695668 3.777921 4.214567 4.660886 19 H 3.712502 2.424836 4.655619 4.915756 5.611370 16 17 18 19 16 C 0.000000 17 H 1.089622 0.000000 18 C 2.832136 3.921651 0.000000 19 H 3.928468 5.017908 1.096620 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 -1.055278 -1.690691 -0.409271 2 6 0 -2.860647 0.449657 0.244619 3 6 0 -2.407241 -1.970718 0.059569 4 1 0 -0.411803 -2.542188 -0.619989 5 1 0 -2.698417 -3.015706 0.149726 6 16 0 3.531163 -0.067429 0.330102 7 8 0 4.908850 0.159995 0.478214 8 8 0 2.528167 0.097141 -0.641541 9 6 0 -1.510406 0.733663 -0.311743 10 6 0 -1.083187 1.976962 -0.588915 11 1 0 -1.677845 2.864587 -0.434892 12 1 0 -0.104742 2.186833 -0.997018 13 6 0 -3.704812 1.419293 0.634975 14 1 0 -3.473158 2.472321 0.580483 15 1 0 -4.687251 1.224775 1.037017 16 6 0 -3.251660 -0.966149 0.364732 17 1 0 -4.263685 -1.160158 0.718910 18 6 0 -0.636081 -0.422093 -0.575344 19 1 0 0.378029 -0.188242 -0.920990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0274569 0.3361475 0.3008968 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 307.3978772418 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001817 0.000283 0.000340 Ang= -0.21 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) = -0.148011475468E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9996 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 -0.000139976 -0.000153985 -0.000308493 2 6 0.000049360 0.000057721 0.000000475 3 6 -0.000541367 0.000362977 0.000087772 4 1 0.000095813 0.000074775 -0.000016405 5 1 -0.000002651 0.000048107 -0.000028454 6 16 0.000313116 0.000001321 -0.000385815 7 8 -0.000340177 0.000036361 0.000321891 8 8 0.000075088 -0.000017807 -0.000042098 9 6 -0.000367389 0.000198301 0.000469830 10 6 0.000003929 0.000209112 0.000067789 11 1 0.000016158 0.000008441 0.000026148 12 1 0.000052858 -0.000034999 -0.000030814 13 6 0.000093758 -0.000039226 -0.000000046 14 1 0.000002422 -0.000020407 0.000007199 15 1 0.000015263 0.000015434 -0.000002341 16 6 0.000305294 -0.000293862 -0.000053945 17 1 -0.000015202 -0.000043031 -0.000034184 18 6 0.000016747 -0.000108734 -0.000528864 19 1 0.000366955 -0.000300496 0.000450355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541367 RMS 0.000206736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563784 RMS 0.000140487 Search for a saddle point. Step number 78 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 70 73 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00003 0.00043 0.00243 0.00400 0.00584 Eigenvalues --- 0.00923 0.01034 0.01670 0.01795 0.01895 Eigenvalues --- 0.01955 0.02047 0.02276 0.02436 0.02849 Eigenvalues --- 0.03351 0.04411 0.04470 0.06967 0.07579 Eigenvalues --- 0.08541 0.08613 0.10186 0.10623 0.10739 Eigenvalues --- 0.10835 0.11115 0.11568 0.14790 0.14934 Eigenvalues --- 0.15957 0.17620 0.21225 0.26128 0.26430 Eigenvalues --- 0.26885 0.26954 0.27195 0.27962 0.27969 Eigenvalues --- 0.28120 0.36845 0.37821 0.38954 0.43221 Eigenvalues --- 0.50065 0.54726 0.61368 0.69437 0.75364 Eigenvalues --- 0.76811 Eigenvectors required to have negative eigenvalues: D30 D28 D29 D27 D11 1 -0.53367 -0.50186 -0.39593 -0.28829 -0.15014 R11 D13 D12 D14 D8 1 0.14124 -0.13947 -0.13828 -0.12762 0.12680 RFO step: Lambda0=4.104356679D-05 Lambda=-3.33001053D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.04367830 RMS(Int)= 0.10489779 Iteration 2 RMS(Cart)= 0.03206733 RMS(Int)= 0.08186425 Iteration 3 RMS(Cart)= 0.02436366 RMS(Int)= 0.06019766 Iteration 4 RMS(Cart)= 0.02119762 RMS(Int)= 0.03805962 Iteration 5 RMS(Cart)= 0.02349628 RMS(Int)= 0.01546042 Iteration 6 RMS(Cart)= 0.02267729 RMS(Int)= 0.00355028 Iteration 7 RMS(Cart)= 0.00526644 RMS(Int)= 0.00254090 Iteration 8 RMS(Cart)= 0.00005777 RMS(Int)= 0.00253979 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.00253979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75539 0.00025 0.00000 -0.00085 0.00008 2.75547 R2 2.05582 0.00003 0.00000 -0.00012 -0.00012 2.05570 R3 2.54423 -0.00019 0.00000 0.00069 0.00152 2.54574 R4 2.81141 -0.00018 0.00000 -0.00093 -0.00181 2.80960 R5 2.53898 -0.00011 0.00000 0.00091 0.00091 2.53989 R6 2.78491 -0.00026 0.00000 -0.00086 -0.00169 2.78322 R7 2.05704 -0.00003 0.00000 0.00010 0.00010 2.05713 R8 2.54610 -0.00053 0.00000 -0.00123 -0.00113 2.54497 R9 2.65349 -0.00056 0.00000 -0.00136 -0.00136 2.65213 R10 2.65718 -0.00008 0.00000 0.00030 0.00030 2.65748 R11 10.72244 0.00011 0.00000 -0.20963 -0.20963 10.51281 R12 2.53895 -0.00011 0.00000 0.00097 0.00097 2.53992 R13 2.78355 0.00033 0.00000 0.00034 0.00028 2.78383 R14 2.03987 -0.00002 0.00000 -0.00001 -0.00001 2.03986 R15 2.04226 0.00006 0.00000 0.00170 0.00170 2.04395 R16 2.04012 -0.00001 0.00000 0.00036 0.00036 2.04048 R17 2.03938 0.00000 0.00000 -0.00008 -0.00008 2.03930 R18 2.05909 -0.00004 0.00000 0.00064 0.00064 2.05973 R19 2.07231 -0.00003 0.00000 0.00010 0.00010 2.07241 A1 2.04924 -0.00004 0.00000 -0.00219 -0.00219 2.04706 A2 2.10519 0.00005 0.00000 0.00170 0.00171 2.10690 A3 2.12874 -0.00001 0.00000 0.00049 0.00048 2.12922 A4 2.14256 -0.00001 0.00000 0.00088 0.00258 2.14514 A5 2.04281 0.00001 0.00000 0.00393 0.00043 2.04324 A6 2.09780 0.00001 0.00000 -0.00473 -0.00303 2.09477 A7 2.04769 -0.00002 0.00000 0.00028 0.00063 2.04832 A8 2.10685 0.00009 0.00000 0.00004 -0.00066 2.10619 A9 2.12864 -0.00007 0.00000 -0.00032 0.00003 2.12867 A10 2.42461 -0.00010 0.00000 -0.00520 -0.00520 2.41940 A11 0.09990 0.00021 0.00000 -0.08481 -0.08481 0.01509 A12 2.14408 -0.00018 0.00000 0.00147 0.00285 2.14693 A13 2.04413 0.00013 0.00000 0.00518 0.00224 2.04637 A14 2.09489 0.00005 0.00000 -0.00638 -0.00502 2.08987 A15 2.16076 -0.00002 0.00000 0.00115 0.00115 2.16191 A16 2.14777 -0.00002 0.00000 -0.00221 -0.00221 2.14557 A17 1.97464 0.00004 0.00000 0.00108 0.00108 1.97571 A18 2.15850 -0.00002 0.00000 0.00012 0.00012 2.15861 A19 2.15331 0.00000 0.00000 0.00043 0.00043 2.15374 A20 1.97138 0.00001 0.00000 -0.00055 -0.00055 1.97083 A21 2.13123 0.00004 0.00000 0.00285 0.00038 2.13161 A22 2.03083 -0.00004 0.00000 -0.00101 0.00019 2.03102 A23 2.12112 0.00000 0.00000 -0.00180 -0.00060 2.12052 A24 1.95847 0.00012 0.00000 0.02239 0.02291 1.98138 A25 2.13227 -0.00031 0.00000 0.00066 -0.00298 2.12929 A26 2.12674 -0.00014 0.00000 -0.00204 -0.00911 2.11763 A27 2.05594 0.00015 0.00000 -0.09622 -0.10259 1.95335 A28 0.52152 -0.00006 0.00000 0.12073 0.12544 0.64695 A29 2.02416 0.00046 0.00000 0.00142 0.01211 2.03627 D1 -0.02273 -0.00001 0.00000 0.05345 0.05274 0.03001 D2 3.11937 -0.00005 0.00000 0.05463 0.05311 -3.11070 D3 3.11414 0.00001 0.00000 0.05295 0.05294 -3.11610 D4 -0.02694 -0.00003 0.00000 0.05413 0.05331 0.02637 D5 2.57817 0.00001 0.00000 -0.15481 -0.15865 2.41952 D6 -0.01227 0.00004 0.00000 0.00965 0.00978 -0.00250 D7 3.13504 0.00004 0.00000 0.00201 0.00142 3.13647 D8 -0.56836 0.00003 0.00000 -0.15534 -0.15846 -0.72682 D9 3.12438 0.00006 0.00000 0.00912 0.00997 3.13435 D10 -0.01149 0.00006 0.00000 0.00148 0.00162 -0.00987 D11 -0.11774 0.00003 0.00000 0.21463 0.21400 0.09625 D12 3.03857 -0.00005 0.00000 0.19356 0.19329 -3.05133 D13 3.02977 0.00004 0.00000 0.20059 0.19930 -3.05412 D14 -0.09711 -0.00004 0.00000 0.17952 0.17859 0.08149 D15 -0.00383 0.00002 0.00000 0.00686 0.00655 0.00272 D16 3.13830 0.00002 0.00000 0.00186 0.00155 3.13985 D17 3.13166 0.00001 0.00000 0.02136 0.02168 -3.12985 D18 -0.00939 0.00001 0.00000 0.01636 0.01667 0.00728 D19 0.06397 0.00004 0.00000 -0.12668 -0.12621 -0.06223 D20 -3.08168 0.00002 0.00000 -0.11370 -0.11329 3.08822 D21 -3.07186 0.00005 0.00000 -0.14036 -0.14048 3.07085 D22 0.06567 0.00003 0.00000 -0.12739 -0.12756 -0.06189 D23 -0.00116 -0.00001 0.00000 0.00878 0.00924 0.00809 D24 -3.13848 0.00001 0.00000 -0.00486 -0.00433 3.14037 D25 3.14097 -0.00005 0.00000 0.01001 0.00963 -3.13258 D26 0.00365 -0.00003 0.00000 -0.00363 -0.00394 -0.00030 D27 0.25968 0.00005 0.00000 0.32270 0.32270 0.58238 D28 -0.72784 -0.00012 0.00000 0.57516 0.57869 -0.14915 D29 1.88889 -0.00030 0.00000 0.44985 0.45695 2.34584 D30 -2.74707 0.00036 0.00000 0.66456 0.65393 -2.09314 D31 -0.00228 -0.00004 0.00000 0.00077 0.00102 -0.00126 D32 -3.13690 -0.00005 0.00000 -0.00433 -0.00408 -3.14098 D33 3.12418 0.00004 0.00000 0.02253 0.02228 -3.13673 D34 -0.01044 0.00003 0.00000 0.01743 0.01718 0.00674 D35 0.07479 -0.00001 0.00000 -0.12762 -0.12691 -0.05211 D36 -2.48677 0.00004 0.00000 0.00846 0.00246 -2.48431 D37 -3.07221 -0.00001 0.00000 -0.12040 -0.11898 3.09199 D38 -3.05251 -0.00008 0.00000 -0.14813 -0.14697 3.08370 D39 0.66910 -0.00003 0.00000 -0.01205 -0.01760 0.65150 D40 0.08367 -0.00008 0.00000 -0.14091 -0.13905 -0.05538 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.518519 0.001800 NO RMS Displacement 0.158497 0.001200 NO Predicted change in Energy= 4.398668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411541 -0.821950 1.560644 2 6 0 -1.787957 0.932956 0.975334 3 6 0 -0.051440 0.149267 2.544790 4 1 0 1.226304 -1.480102 1.854527 5 1 0 0.465056 0.175965 3.502674 6 16 0 2.591300 -1.424469 -2.732027 7 8 0 3.498025 -1.607890 -3.787429 8 8 0 1.331920 -1.902136 -2.327783 9 6 0 -1.269108 -0.008067 -0.052177 10 6 0 -1.761247 -0.072440 -1.301243 11 1 0 -2.568460 0.546572 -1.662410 12 1 0 -1.383180 -0.757928 -2.047608 13 6 0 -2.859628 1.718147 0.771673 14 1 0 -3.428645 1.728482 -0.145946 15 1 0 -3.243860 2.402672 1.512185 16 6 0 -1.079354 0.973462 2.265849 17 1 0 -1.437045 1.703551 2.991826 18 6 0 -0.159786 -0.893271 0.342733 19 1 0 0.183540 -1.616545 -0.406729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874035 0.000000 3 C 1.458134 2.468371 0.000000 4 H 1.087828 3.960000 2.182644 0.000000 5 H 2.184074 3.469373 1.088587 2.457325 0.000000 6 S 4.851949 6.203215 6.107824 4.785685 6.778924 7 O 6.224626 7.555224 7.468821 6.083478 8.094853 8 O 4.139295 5.355554 5.464788 4.204876 6.250135 9 C 2.467423 1.486778 2.872578 3.468354 3.959565 10 C 3.670583 2.488843 4.214804 4.567916 5.300543 11 H 4.597971 2.777800 4.918717 5.556661 6.001472 12 H 4.030460 3.487278 4.866894 4.749483 5.923999 13 C 4.216055 1.344054 3.673044 5.300585 4.570581 14 H 4.915708 2.140558 4.597771 5.997121 5.557306 15 H 4.874678 2.137271 4.041739 5.930893 4.761966 16 C 2.437947 1.472817 1.346742 3.391935 2.133293 17 H 3.441469 2.187052 2.129682 4.303781 2.492483 18 C 1.347149 2.527099 2.438787 2.133339 3.393954 19 H 2.133992 3.506687 3.447429 2.493842 4.309962 6 7 8 9 10 6 S 0.000000 7 O 1.403448 0.000000 8 O 1.406278 2.628527 0.000000 9 C 4.908212 6.263952 3.940968 0.000000 10 C 4.777007 6.016533 3.737547 1.344066 0.000000 11 H 5.626031 6.779355 4.653156 2.142147 1.079449 12 H 4.087689 5.251245 2.959641 2.134724 1.081614 13 C 7.201706 8.501040 6.346822 2.487629 2.951207 14 H 7.271084 8.507088 6.372188 2.772724 2.712609 15 H 8.167585 9.466970 7.363049 3.486909 4.029851 16 C 6.648499 8.016105 5.931675 2.524411 3.779291 17 H 7.666458 9.015479 6.997599 3.496254 4.657220 18 C 4.159904 5.563137 3.220971 1.473137 2.437437 19 H 3.352792 4.734450 2.256278 2.196154 2.639434 11 12 13 14 15 11 H 0.000000 12 H 1.804159 0.000000 13 C 2.717007 4.032269 0.000000 14 H 2.106298 3.739316 1.079774 0.000000 15 H 3.738894 5.111130 1.079151 1.799466 0.000000 16 C 4.222664 4.657889 2.440593 3.450505 2.701062 17 H 4.927536 5.608714 2.636860 3.716545 2.437762 18 C 3.448979 2.688631 3.780561 4.218748 4.662871 19 H 3.718779 2.425761 4.665798 4.930020 5.619911 16 17 18 19 16 C 0.000000 17 H 1.089961 0.000000 18 C 2.833492 3.923337 0.000000 19 H 3.930103 5.019911 1.096672 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 -1.104957 -1.741803 -0.466450 2 6 0 -2.775069 0.489253 0.235826 3 6 0 -2.420656 -1.951083 0.126250 4 1 0 -0.534999 -2.626854 -0.740681 5 1 0 -2.740203 -2.979603 0.284548 6 16 0 3.399305 -0.105549 0.292303 7 8 0 4.758525 0.052495 0.604086 8 8 0 2.493021 0.290502 -0.707403 9 6 0 -1.405426 0.701741 -0.302164 10 6 0 -0.861058 1.920659 -0.458419 11 1 0 -1.366623 2.841567 -0.210343 12 1 0 0.135305 2.073809 -0.850458 13 6 0 -3.617754 1.500382 0.507822 14 1 0 -3.372668 2.541119 0.357114 15 1 0 -4.613808 1.355250 0.896898 16 6 0 -3.199038 -0.903520 0.458586 17 1 0 -4.185028 -1.044502 0.901264 18 6 0 -0.629922 -0.496962 -0.665258 19 1 0 0.360055 -0.327982 -1.105804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9937681 0.3550086 0.3160173 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 309.0360832886 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000143 0.001838 0.007501 Ang= 0.89 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) = -0.147432558238E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9996 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 -0.000173672 -0.000136277 -0.000309134 2 6 -0.000761543 0.000495499 -0.000198629 3 6 0.000130216 -0.000026850 -0.000028837 4 1 0.000110618 0.000045460 -0.000052285 5 1 -0.000001651 -0.000051644 -0.000057442 6 16 -0.000215330 0.000114411 0.000082568 7 8 0.000419403 -0.000028248 -0.000474463 8 8 -0.000310661 -0.000024255 0.000491536 9 6 0.000132212 -0.000442902 -0.001386099 10 6 -0.000100388 0.000429583 0.000664522 11 1 0.000080829 -0.000019663 0.000093715 12 1 0.000181846 -0.000175884 -0.000065204 13 6 0.000351917 -0.000442727 -0.000429907 14 1 0.000093859 -0.000059752 0.000059923 15 1 0.000051257 0.000001595 0.000015500 16 6 0.000032540 0.000072006 0.000587585 17 1 0.000032872 -0.000039243 -0.000085193 18 6 0.000761765 -0.000544280 0.001428987 19 1 -0.000816089 0.000833172 -0.000337144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428987 RMS 0.000418642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989838 RMS 0.000312939 Search for a saddle point. Step number 79 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 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00040 0.00254 0.00411 0.00600 Eigenvalues --- 0.00935 0.01058 0.01679 0.01838 0.01911 Eigenvalues --- 0.01964 0.02081 0.02279 0.02437 0.02878 Eigenvalues --- 0.03400 0.04411 0.04470 0.06973 0.07748 Eigenvalues --- 0.08542 0.08614 0.10185 0.10628 0.10741 Eigenvalues --- 0.10834 0.11126 0.11705 0.14818 0.14855 Eigenvalues --- 0.15780 0.17622 0.21384 0.26108 0.26431 Eigenvalues --- 0.26885 0.26954 0.27187 0.27966 0.27975 Eigenvalues --- 0.28120 0.36817 0.37775 0.38933 0.43162 Eigenvalues --- 0.50069 0.54736 0.61367 0.69408 0.75345 Eigenvalues --- 0.76806 Eigenvectors required to have negative eigenvalues: D30 D28 D29 D27 R11 1 0.51118 0.41774 0.32584 0.27241 -0.24017 D11 D12 D13 D14 D5 1 0.18991 0.17735 0.17496 0.16240 -0.14999 RFO step: Lambda0=2.603360147D-05 Lambda=-1.89567145D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06135811 RMS(Int)= 0.05850318 Iteration 2 RMS(Cart)= 0.00575366 RMS(Int)= 0.01928894 Iteration 3 RMS(Cart)= 0.01480041 RMS(Int)= 0.00074960 Iteration 4 RMS(Cart)= 0.00078830 RMS(Int)= 0.00037802 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00037801 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75547 0.00012 0.00000 0.00073 0.00084 2.75631 R2 2.05570 0.00004 0.00000 0.00025 0.00025 2.05594 R3 2.54574 -0.00045 0.00000 -0.00209 -0.00190 2.54384 R4 2.80960 -0.00022 0.00000 0.00116 0.00105 2.81065 R5 2.53989 -0.00064 0.00000 -0.00080 -0.00080 2.53909 R6 2.78322 0.00056 0.00000 0.00122 0.00104 2.78426 R7 2.05713 -0.00005 0.00000 -0.00013 -0.00013 2.05700 R8 2.54497 0.00034 0.00000 -0.00050 -0.00057 2.54440 R9 2.65213 0.00078 0.00000 -0.00070 -0.00070 2.65143 R10 2.65748 0.00043 0.00000 -0.00063 -0.00063 2.65685 R11 10.51281 -0.00015 0.00000 0.03922 0.03922 10.55203 R12 2.53992 -0.00071 0.00000 -0.00081 -0.00081 2.53910 R13 2.78383 -0.00031 0.00000 0.00051 0.00059 2.78442 R14 2.03986 -0.00010 0.00000 -0.00035 -0.00035 2.03952 R15 2.04395 0.00022 0.00000 -0.00005 -0.00005 2.04390 R16 2.04048 -0.00010 0.00000 -0.00027 -0.00027 2.04020 R17 2.03930 -0.00001 0.00000 0.00008 0.00008 2.03938 R18 2.05973 -0.00009 0.00000 -0.00062 -0.00062 2.05911 R19 2.07241 -0.00057 0.00000 -0.00157 -0.00157 2.07084 A1 2.04706 0.00014 0.00000 0.00072 0.00061 2.04767 A2 2.10690 -0.00022 0.00000 -0.00122 -0.00100 2.10590 A3 2.12922 0.00009 0.00000 0.00051 0.00040 2.12962 A4 2.14514 -0.00056 0.00000 -0.00287 -0.00266 2.14248 A5 2.04324 -0.00013 0.00000 0.00098 0.00056 2.04380 A6 2.09477 0.00068 0.00000 0.00193 0.00214 2.09691 A7 2.04832 -0.00008 0.00000 -0.00115 -0.00112 2.04720 A8 2.10619 0.00005 0.00000 0.00111 0.00105 2.10724 A9 2.12867 0.00003 0.00000 0.00004 0.00007 2.12874 A10 2.41940 0.00099 0.00000 0.00538 0.00538 2.42479 A11 0.01509 0.00090 0.00000 0.04883 0.04883 0.06392 A12 2.14693 -0.00022 0.00000 -0.00203 -0.00197 2.14496 A13 2.04637 0.00004 0.00000 0.00006 -0.00007 2.04630 A14 2.08987 0.00018 0.00000 0.00199 0.00205 2.09192 A15 2.16191 0.00000 0.00000 -0.00027 -0.00027 2.16164 A16 2.14557 -0.00014 0.00000 -0.00022 -0.00022 2.14535 A17 1.97571 0.00014 0.00000 0.00048 0.00048 1.97619 A18 2.15861 -0.00007 0.00000 -0.00025 -0.00025 2.15836 A19 2.15374 -0.00001 0.00000 -0.00028 -0.00028 2.15346 A20 1.97083 0.00008 0.00000 0.00053 0.00053 1.97136 A21 2.13161 -0.00017 0.00000 0.00047 0.00010 2.13171 A22 2.03102 0.00006 0.00000 -0.00075 -0.00058 2.03044 A23 2.12052 0.00010 0.00000 0.00034 0.00051 2.12103 A24 1.98138 0.00043 0.00000 0.05080 0.04947 2.03085 A25 2.12929 0.00043 0.00000 0.00276 0.00195 2.13124 A26 2.11763 0.00055 0.00000 0.01011 0.01145 2.12908 A27 1.95335 -0.00082 0.00000 -0.00139 -0.00240 1.95095 A28 0.64695 -0.00005 0.00000 -0.08080 -0.08029 0.56666 A29 2.03627 -0.00098 0.00000 -0.01287 -0.01340 2.02287 D1 0.03001 -0.00007 0.00000 -0.01981 -0.01967 0.01035 D2 -3.11070 -0.00010 0.00000 -0.01984 -0.01955 -3.13025 D3 -3.11610 -0.00003 0.00000 -0.01716 -0.01714 -3.13325 D4 0.02637 -0.00006 0.00000 -0.01718 -0.01703 0.00934 D5 2.41952 -0.00015 0.00000 0.07141 0.07252 2.49203 D6 -0.00250 0.00011 0.00000 -0.00326 -0.00336 -0.00586 D7 3.13647 -0.00005 0.00000 -0.00189 -0.00206 3.13441 D8 -0.72682 -0.00011 0.00000 0.07420 0.07516 -0.65166 D9 3.13435 0.00015 0.00000 -0.00048 -0.00072 3.13363 D10 -0.00987 0.00000 0.00000 0.00089 0.00059 -0.00928 D11 0.09625 -0.00004 0.00000 -0.07237 -0.07221 0.02404 D12 -3.05133 -0.00003 0.00000 -0.06799 -0.06792 -3.11924 D13 -3.05412 -0.00003 0.00000 -0.06637 -0.06610 -3.12022 D14 0.08149 -0.00003 0.00000 -0.06198 -0.06181 0.01968 D15 0.00272 0.00001 0.00000 -0.00076 -0.00071 0.00201 D16 3.13985 0.00002 0.00000 0.00103 0.00108 3.14093 D17 -3.12985 0.00001 0.00000 -0.00693 -0.00699 -3.13683 D18 0.00728 0.00002 0.00000 -0.00514 -0.00519 0.00209 D19 -0.06223 0.00008 0.00000 0.04508 0.04503 -0.01721 D20 3.08822 0.00000 0.00000 0.03809 0.03803 3.12625 D21 3.07085 0.00008 0.00000 0.05088 0.05094 3.12179 D22 -0.06189 0.00000 0.00000 0.04388 0.04394 -0.01794 D23 0.00809 -0.00004 0.00000 -0.00522 -0.00530 0.00279 D24 3.14037 0.00004 0.00000 0.00212 0.00205 -3.14076 D25 -3.13258 -0.00007 0.00000 -0.00525 -0.00518 -3.13776 D26 -0.00030 0.00001 0.00000 0.00210 0.00217 0.00187 D27 0.58238 0.00023 0.00000 -0.19221 -0.19221 0.39018 D28 -0.14915 -0.00003 0.00000 -0.37713 -0.37827 -0.52742 D29 2.34584 0.00020 0.00000 -0.31108 -0.31096 2.03489 D30 -2.09314 -0.00040 0.00000 -0.33446 -0.33346 -2.42660 D31 -0.00126 0.00001 0.00000 -0.00210 -0.00214 -0.00340 D32 -3.14098 -0.00001 0.00000 0.00059 0.00055 -3.14043 D33 -3.13673 0.00001 0.00000 -0.00658 -0.00654 3.13992 D34 0.00674 -0.00002 0.00000 -0.00389 -0.00385 0.00290 D35 -0.05211 -0.00007 0.00000 0.04330 0.04325 -0.00886 D36 -2.48431 -0.00026 0.00000 -0.04932 -0.04852 -2.53283 D37 3.09199 0.00007 0.00000 0.04196 0.04198 3.13398 D38 3.08370 -0.00007 0.00000 0.04752 0.04739 3.13109 D39 0.65150 -0.00026 0.00000 -0.04510 -0.04438 0.60712 D40 -0.05538 0.00008 0.00000 0.04618 0.04612 -0.00926 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.238607 0.001800 NO RMS Displacement 0.068709 0.001200 NO Predicted change in Energy=-8.443502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428878 -0.795173 1.567804 2 6 0 -1.792872 0.933260 0.979698 3 6 0 -0.085309 0.130010 2.571346 4 1 0 1.263398 -1.431018 1.855781 5 1 0 0.404076 0.134328 3.543640 6 16 0 2.584356 -1.425857 -2.801831 7 8 0 3.403005 -1.675252 -3.913694 8 8 0 1.417042 -1.938123 -2.208833 9 6 0 -1.256047 0.003252 -0.049408 10 6 0 -1.760584 -0.080174 -1.291921 11 1 0 -2.591277 0.511814 -1.644504 12 1 0 -1.371160 -0.757081 -2.040238 13 6 0 -2.841515 1.742000 0.752483 14 1 0 -3.375256 1.780799 -0.185182 15 1 0 -3.239619 2.420054 1.491682 16 6 0 -1.124679 0.939351 2.292821 17 1 0 -1.518628 1.635830 3.032433 18 6 0 -0.119484 -0.849935 0.339632 19 1 0 0.253651 -1.531808 -0.432824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875677 0.000000 3 C 1.458578 2.468669 0.000000 4 H 1.087958 3.962085 2.183541 0.000000 5 H 2.183694 3.469679 1.088518 2.457155 0.000000 6 S 4.912999 6.247041 6.198296 4.841313 6.888600 7 O 6.298158 7.599129 7.581758 6.158280 8.238931 8 O 4.067652 5.358649 5.420733 4.099006 6.197750 9 C 2.468163 1.487331 2.873160 3.469074 3.960200 10 C 3.671919 2.487638 4.216107 4.569165 5.302303 11 H 4.598746 2.775158 4.919252 5.557437 6.002622 12 H 4.032313 3.486417 4.868989 4.751216 5.926700 13 C 4.218705 1.343630 3.674704 5.304302 4.572639 14 H 4.917319 2.139909 4.598620 5.999867 5.558627 15 H 4.878663 2.136765 4.044707 5.936370 4.765668 16 C 2.438804 1.473367 1.346440 3.393017 2.133004 17 H 3.442048 2.186901 2.129436 4.304618 2.492515 18 C 1.346144 2.527785 2.437623 2.132774 3.392426 19 H 2.139123 3.501433 3.449866 2.503490 4.314036 6 7 8 9 10 6 S 0.000000 7 O 1.403076 0.000000 8 O 1.405946 2.630532 0.000000 9 C 4.936282 6.281469 3.946829 0.000000 10 C 4.792619 6.006714 3.793416 1.343636 0.000000 11 H 5.646340 6.772289 4.731520 2.141449 1.079266 12 H 4.083307 5.210138 3.032715 2.134189 1.081588 13 C 7.218625 8.511454 6.359875 2.485957 2.944201 14 H 7.255789 8.472952 6.394659 2.769324 2.700974 15 H 8.194143 9.492844 7.373738 3.485749 4.023323 16 C 6.731020 8.115226 5.916510 2.525782 3.780764 17 H 7.761897 9.134244 6.990148 3.497428 4.658675 18 C 4.184642 5.583893 3.168555 1.473450 2.438792 19 H 3.324998 4.696325 2.161661 2.186917 2.627248 11 12 13 14 15 11 H 0.000000 12 H 1.804268 0.000000 13 C 2.705831 4.025747 0.000000 14 H 2.086760 3.728065 1.079630 0.000000 15 H 3.727920 5.104878 1.079194 1.799699 0.000000 16 C 4.223295 4.659831 2.442214 3.451612 2.703197 17 H 4.928258 5.610682 2.638082 3.717678 2.439412 18 C 3.449770 2.690557 3.781273 4.218559 4.664257 19 H 3.706504 2.413295 4.658630 4.919722 5.614613 16 17 18 19 16 C 0.000000 17 H 1.089635 0.000000 18 C 2.833180 3.922730 0.000000 19 H 3.928812 5.018258 1.095842 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 -1.132266 -1.756937 -0.392826 2 6 0 -2.784385 0.516344 0.217269 3 6 0 -2.480772 -1.932191 0.134684 4 1 0 -0.562106 -2.656513 -0.614933 5 1 0 -2.830091 -2.952411 0.283008 6 16 0 3.432971 -0.084318 0.313233 7 8 0 4.799252 0.147735 0.532434 8 8 0 2.477565 0.092030 -0.703028 9 6 0 -1.402375 0.694746 -0.302705 10 6 0 -0.850364 1.902312 -0.508678 11 1 0 -1.358125 2.835673 -0.319385 12 1 0 0.154216 2.032462 -0.887770 13 6 0 -3.595700 1.550682 0.495219 14 1 0 -3.313969 2.584532 0.363380 15 1 0 -4.600045 1.432990 0.872178 16 6 0 -3.251634 -0.866036 0.421019 17 1 0 -4.260412 -0.982017 0.816263 18 6 0 -0.628425 -0.524878 -0.593524 19 1 0 0.383989 -0.368002 -0.982469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0237780 0.3509821 0.3122498 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 308.9116536869 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.016487 -0.000333 0.002538 Ang= 1.91 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) = -0.148128470735E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9996 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 0.000141975 0.000021833 0.000087694 2 6 -0.000151326 0.000005561 -0.000091778 3 6 0.000361437 -0.000469218 0.000034251 4 1 0.000025294 0.000006775 -0.000042117 5 1 0.000008189 -0.000018644 0.000020719 6 16 0.000054786 0.000277725 0.000179737 7 8 0.000303883 -0.000140126 -0.000515165 8 8 -0.000140400 -0.000135727 -0.000044517 9 6 0.000056892 0.000227858 0.000019853 10 6 0.000051248 0.000032495 -0.000051555 11 1 -0.000011205 0.000001054 0.000007435 12 1 -0.000040605 -0.000027265 0.000066322 13 6 0.000014607 0.000022830 -0.000011042 14 1 -0.000000143 0.000001340 -0.000001228 15 1 -0.000003833 -0.000006268 0.000004378 16 6 -0.000288831 0.000336366 -0.000130767 17 1 -0.000054805 -0.000010100 0.000042211 18 6 -0.000617418 0.000367804 0.000133439 19 1 0.000290254 -0.000494294 0.000292131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617418 RMS 0.000195629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558177 RMS 0.000119469 Search for a saddle point. Step number 80 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 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00020 0.00047 0.00251 0.00423 0.00583 Eigenvalues --- 0.00932 0.01044 0.01677 0.01833 0.01907 Eigenvalues --- 0.01962 0.02073 0.02280 0.02437 0.02874 Eigenvalues --- 0.03371 0.04411 0.04470 0.06976 0.07667 Eigenvalues --- 0.08542 0.08613 0.10187 0.10625 0.10741 Eigenvalues --- 0.10835 0.11120 0.11613 0.14815 0.14887 Eigenvalues --- 0.15846 0.17621 0.21260 0.26116 0.26431 Eigenvalues --- 0.26885 0.26954 0.27189 0.27966 0.27972 Eigenvalues --- 0.28120 0.36825 0.37791 0.38944 0.43188 Eigenvalues --- 0.50066 0.54728 0.61374 0.69421 0.75354 Eigenvalues --- 0.76807 Eigenvectors required to have negative eigenvalues: D30 D28 R11 D27 D29 1 -0.46412 -0.39104 0.32284 -0.30367 -0.29068 D11 D13 D12 D14 D5 1 -0.20698 -0.19111 -0.18963 -0.17375 0.14598 RFO step: Lambda0=1.256711015D-05 Lambda=-4.99377490D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04784904 RMS(Int)= 0.00677073 Iteration 2 RMS(Cart)= 0.02301374 RMS(Int)= 0.00030337 Iteration 3 RMS(Cart)= 0.00013224 RMS(Int)= 0.00028358 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75631 -0.00012 0.00000 -0.00044 -0.00038 2.75593 R2 2.05594 0.00000 0.00000 -0.00020 -0.00020 2.05574 R3 2.54384 0.00002 0.00000 0.00008 0.00010 2.54395 R4 2.81065 -0.00001 0.00000 -0.00019 -0.00024 2.81040 R5 2.53909 0.00000 0.00000 0.00001 0.00001 2.53910 R6 2.78426 0.00007 0.00000 0.00040 0.00039 2.78464 R7 2.05700 0.00002 0.00000 0.00005 0.00005 2.05705 R8 2.54440 0.00056 0.00000 0.00087 0.00091 2.54532 R9 2.65143 0.00018 0.00000 0.00039 0.00039 2.65182 R10 2.65685 0.00015 0.00000 0.00034 0.00034 2.65720 R11 10.55203 0.00043 0.00000 -0.03272 -0.03272 10.51931 R12 2.53910 -0.00002 0.00000 0.00003 0.00003 2.53913 R13 2.78442 0.00015 0.00000 -0.00024 -0.00028 2.78414 R14 2.03952 0.00001 0.00000 -0.00012 -0.00012 2.03940 R15 2.04390 -0.00004 0.00000 0.00069 0.00069 2.04460 R16 2.04020 0.00000 0.00000 0.00003 0.00003 2.04024 R17 2.03938 0.00000 0.00000 -0.00002 -0.00002 2.03936 R18 2.05911 0.00004 0.00000 0.00010 0.00010 2.05921 R19 2.07084 0.00020 0.00000 0.00024 0.00024 2.07108 A1 2.04767 0.00006 0.00000 0.00013 0.00017 2.04784 A2 2.10590 -0.00005 0.00000 -0.00090 -0.00098 2.10492 A3 2.12962 -0.00001 0.00000 0.00076 0.00080 2.13042 A4 2.14248 0.00005 0.00000 0.00025 0.00036 2.14284 A5 2.04380 -0.00009 0.00000 -0.00051 -0.00073 2.04306 A6 2.09691 0.00004 0.00000 0.00025 0.00036 2.09726 A7 2.04720 -0.00001 0.00000 0.00018 0.00020 2.04741 A8 2.10724 -0.00001 0.00000 -0.00008 -0.00013 2.10711 A9 2.12874 0.00002 0.00000 -0.00010 -0.00008 2.12867 A10 2.42479 -0.00036 0.00000 -0.00051 -0.00051 2.42427 A11 0.06392 -0.00018 0.00000 -0.03089 -0.03089 0.03304 A12 2.14496 -0.00003 0.00000 0.00132 0.00145 2.14641 A13 2.04630 0.00007 0.00000 -0.00064 -0.00091 2.04539 A14 2.09192 -0.00004 0.00000 -0.00068 -0.00055 2.09137 A15 2.16164 0.00001 0.00000 0.00045 0.00045 2.16209 A16 2.14535 -0.00003 0.00000 -0.00125 -0.00125 2.14410 A17 1.97619 0.00002 0.00000 0.00080 0.00080 1.97699 A18 2.15836 0.00000 0.00000 -0.00010 -0.00010 2.15826 A19 2.15346 0.00000 0.00000 0.00010 0.00010 2.15356 A20 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A21 2.13171 0.00000 0.00000 0.00019 0.00007 2.13178 A22 2.03044 -0.00001 0.00000 0.00003 0.00009 2.03052 A23 2.12103 0.00001 0.00000 -0.00023 -0.00017 2.12086 A24 2.03085 0.00003 0.00000 0.04653 0.04694 2.07779 A25 2.13124 0.00008 0.00000 0.00121 0.00113 2.13236 A26 2.12908 -0.00026 0.00000 0.00129 0.00054 2.12961 A27 1.95095 -0.00015 0.00000 -0.05958 -0.05975 1.89120 A28 0.56666 0.00014 0.00000 0.01776 0.01899 0.58565 A29 2.02287 0.00018 0.00000 -0.00250 -0.00167 2.02120 D1 0.01035 -0.00001 0.00000 0.01336 0.01328 0.02363 D2 -3.13025 -0.00003 0.00000 0.01445 0.01428 -3.11596 D3 -3.13325 -0.00004 0.00000 0.01177 0.01179 -3.12146 D4 0.00934 -0.00006 0.00000 0.01286 0.01279 0.02213 D5 2.49203 -0.00006 0.00000 -0.03665 -0.03687 2.45517 D6 -0.00586 0.00007 0.00000 0.00343 0.00341 -0.00246 D7 3.13441 0.00012 0.00000 0.00197 0.00169 3.13610 D8 -0.65166 -0.00009 0.00000 -0.03831 -0.03843 -0.69009 D9 3.13363 0.00003 0.00000 0.00177 0.00184 3.13547 D10 -0.00928 0.00008 0.00000 0.00031 0.00013 -0.00915 D11 0.02404 -0.00002 0.00000 0.05112 0.05101 0.07505 D12 -3.11924 0.00000 0.00000 0.04839 0.04833 -3.07091 D13 -3.12022 -0.00003 0.00000 0.04746 0.04728 -3.07294 D14 0.01968 -0.00001 0.00000 0.04474 0.04460 0.06428 D15 0.00201 -0.00001 0.00000 0.00120 0.00115 0.00317 D16 3.14093 -0.00001 0.00000 -0.00015 -0.00019 3.14075 D17 -3.13683 0.00000 0.00000 0.00496 0.00500 -3.13183 D18 0.00209 0.00000 0.00000 0.00362 0.00366 0.00575 D19 -0.01721 0.00002 0.00000 -0.03115 -0.03112 -0.04833 D20 3.12625 0.00004 0.00000 -0.02693 -0.02689 3.09936 D21 3.12179 0.00001 0.00000 -0.03470 -0.03475 3.08704 D22 -0.01794 0.00003 0.00000 -0.03049 -0.03052 -0.04846 D23 0.00279 0.00001 0.00000 0.00206 0.00212 0.00491 D24 -3.14076 -0.00001 0.00000 -0.00237 -0.00232 3.14010 D25 -3.13776 0.00000 0.00000 0.00320 0.00318 -3.13458 D26 0.00187 -0.00002 0.00000 -0.00123 -0.00127 0.00061 D27 0.39018 -0.00003 0.00000 0.02782 0.02782 0.41800 D28 -0.52742 -0.00016 0.00000 0.08890 0.08961 -0.43781 D29 2.03489 -0.00020 0.00000 0.07003 0.07027 2.10516 D30 -2.42660 0.00038 0.00000 0.15611 0.15516 -2.27144 D31 -0.00340 0.00001 0.00000 0.00211 0.00213 -0.00127 D32 -3.14043 0.00007 0.00000 0.00123 0.00125 -3.13918 D33 3.13992 -0.00002 0.00000 0.00490 0.00488 -3.13838 D34 0.00290 0.00004 0.00000 0.00402 0.00400 0.00690 D35 -0.00886 -0.00004 0.00000 -0.03251 -0.03240 -0.04126 D36 -2.53283 0.00003 0.00000 -0.02787 -0.02883 -2.56166 D37 3.13398 -0.00008 0.00000 -0.03115 -0.03079 3.10319 D38 3.13109 -0.00001 0.00000 -0.03515 -0.03499 3.09610 D39 0.60712 0.00006 0.00000 -0.03050 -0.03142 0.57571 D40 -0.00926 -0.00006 0.00000 -0.03378 -0.03338 -0.04263 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.231355 0.001800 NO RMS Displacement 0.070858 0.001200 NO Predicted change in Energy=-1.777212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423965 -0.804517 1.622171 2 6 0 -1.780024 0.925849 0.973958 3 6 0 -0.095651 0.143285 2.601220 4 1 0 1.241205 -1.449961 1.936720 5 1 0 0.381140 0.162451 3.579602 6 16 0 2.477700 -1.412395 -2.840043 7 8 0 3.299538 -1.620583 -3.958273 8 8 0 1.294614 -1.929835 -2.283483 9 6 0 -1.212790 -0.000333 -0.042016 10 6 0 -1.665973 -0.066705 -1.305195 11 1 0 -2.473102 0.539233 -1.687372 12 1 0 -1.253126 -0.742912 -2.042029 13 6 0 -2.844938 1.708288 0.730859 14 1 0 -3.371854 1.726008 -0.211310 15 1 0 -3.265053 2.383148 1.460720 16 6 0 -1.126087 0.954532 2.294167 17 1 0 -1.525356 1.666407 3.016135 18 6 0 -0.100993 -0.868024 0.384174 19 1 0 0.274763 -1.567655 -0.371120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.876093 0.000000 3 C 1.458378 2.469312 0.000000 4 H 1.087852 3.962222 2.183386 0.000000 5 H 2.183666 3.470272 1.088543 2.457365 0.000000 6 S 4.949615 6.175937 6.216881 4.934349 6.934518 7 O 6.330580 7.524172 7.593780 6.246343 8.277428 8 O 4.156742 5.312179 5.485525 4.247735 6.291888 9 C 2.468845 1.487202 2.873208 3.469713 3.960205 10 C 3.671740 2.488515 4.215458 4.568927 5.301360 11 H 4.599101 2.777139 4.919458 5.557608 6.002472 12 H 4.030235 3.486913 4.866709 4.748900 5.923955 13 C 4.218335 1.343633 3.675060 5.303320 4.573021 14 H 4.916650 2.139869 4.598788 5.998427 5.558838 15 H 4.878127 2.136813 4.045100 5.935121 4.766117 16 C 2.438953 1.473570 1.346923 3.393143 2.133416 17 H 3.442158 2.187184 2.129815 4.304735 2.492810 18 C 1.346198 2.526849 2.436815 2.133200 3.391915 19 H 2.139591 3.499849 3.449540 2.504793 4.314254 6 7 8 9 10 6 S 0.000000 7 O 1.403282 0.000000 8 O 1.406127 2.630642 0.000000 9 C 4.841755 6.190588 3.877400 0.000000 10 C 4.619163 5.840348 3.632269 1.343652 0.000000 11 H 5.444993 6.568499 4.543934 2.141661 1.079202 12 H 3.873512 5.016876 2.821005 2.133800 1.081953 13 C 7.128848 8.415695 6.281567 2.486087 2.947215 14 H 7.139825 8.351460 6.279731 2.769562 2.705630 15 H 8.116768 9.406870 7.308313 3.485826 4.026056 16 C 6.704456 8.081484 5.927415 2.525280 3.780186 17 H 7.732936 9.095399 6.997939 3.496857 4.658041 18 C 4.164322 5.566580 3.192422 1.473302 2.438287 19 H 3.312494 4.692519 2.197363 2.185777 2.625225 11 12 13 14 15 11 H 0.000000 12 H 1.804998 0.000000 13 C 2.711603 4.028791 0.000000 14 H 2.096413 3.733110 1.079647 0.000000 15 H 3.733322 5.107774 1.079180 1.799701 0.000000 16 C 4.223692 4.658332 2.442648 3.451965 2.703840 17 H 4.928663 5.609274 2.639231 3.718805 2.441225 18 C 3.449432 2.688778 3.779789 4.216887 4.662654 19 H 3.704357 2.409686 4.656039 4.916460 5.612021 16 17 18 19 16 C 0.000000 17 H 1.089688 0.000000 18 C 2.832066 3.921654 0.000000 19 H 3.927794 5.017279 1.095968 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 -1.202759 -1.797154 -0.378136 2 6 0 -2.743996 0.560009 0.205202 3 6 0 -2.551818 -1.901500 0.165940 4 1 0 -0.681559 -2.725249 -0.602660 5 1 0 -2.946022 -2.901936 0.335228 6 16 0 3.396081 -0.097638 0.300838 7 8 0 4.758620 0.115286 0.560358 8 8 0 2.466773 0.123396 -0.731016 9 6 0 -1.347706 0.666054 -0.295694 10 6 0 -0.723275 1.841781 -0.477772 11 1 0 -1.176690 2.800814 -0.279411 12 1 0 0.291928 1.916513 -0.844381 13 6 0 -3.517938 1.634089 0.434805 14 1 0 -3.193384 2.651050 0.273279 15 1 0 -4.532278 1.568643 0.797381 16 6 0 -3.270434 -0.795980 0.440926 17 1 0 -4.279922 -0.859009 0.846368 18 6 0 -0.641238 -0.592457 -0.591790 19 1 0 0.372476 -0.487123 -0.994822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0222997 0.3563767 0.3163591 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 309.4509053428 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.008224 0.000608 0.007166 Ang= 1.25 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) = -0.148602967824E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9996 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 -0.000026159 -0.000015450 -0.000023526 2 6 -0.000088831 0.000085889 -0.000017993 3 6 -0.000102920 -0.000013904 0.000031840 4 1 0.000074452 0.000020134 -0.000056528 5 1 -0.000003735 0.000005911 -0.000009521 6 16 0.000134711 0.000185060 0.000036338 7 8 0.000184887 -0.000089922 -0.000374159 8 8 -0.000260727 0.000031531 0.000110367 9 6 -0.000060992 0.000234837 0.000025897 10 6 0.000009136 0.000209302 0.000130307 11 1 -0.000002397 -0.000016929 0.000034020 12 1 0.000101516 -0.000175688 -0.000024970 13 6 0.000088551 -0.000050131 -0.000045785 14 1 0.000010372 -0.000010059 0.000011740 15 1 0.000006421 0.000000452 0.000007753 16 6 -0.000015646 -0.000016662 -0.000019912 17 1 -0.000003641 -0.000004866 -0.000012727 18 6 -0.000235846 -0.000061730 -0.000166521 19 1 0.000190847 -0.000317774 0.000363383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374159 RMS 0.000124926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410916 RMS 0.000107004 Search for a saddle point. Step number 81 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 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00107 0.00021 0.00221 0.00429 0.00566 Eigenvalues --- 0.00930 0.01041 0.01675 0.01829 0.01901 Eigenvalues --- 0.01962 0.02071 0.02279 0.02438 0.02878 Eigenvalues --- 0.03367 0.04411 0.04469 0.06976 0.07678 Eigenvalues --- 0.08542 0.08613 0.10185 0.10626 0.10739 Eigenvalues --- 0.10833 0.11123 0.11607 0.14816 0.14861 Eigenvalues --- 0.15785 0.17619 0.21242 0.26110 0.26430 Eigenvalues --- 0.26884 0.26954 0.27184 0.27964 0.27974 Eigenvalues --- 0.28119 0.36810 0.37773 0.38937 0.43164 Eigenvalues --- 0.50063 0.54706 0.61369 0.69410 0.75348 Eigenvalues --- 0.76800 Eigenvectors required to have negative eigenvalues: D30 A27 A24 R11 D27 1 0.53840 -0.33155 0.30152 -0.28019 -0.23514 D11 D13 D39 D12 D5 1 0.18653 0.17295 -0.17213 0.17087 -0.16921 RFO step: Lambda0=1.136917719D-04 Lambda=-7.75626084D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06526018 RMS(Int)= 0.00545167 Iteration 2 RMS(Cart)= 0.00299769 RMS(Int)= 0.00042349 Iteration 3 RMS(Cart)= 0.00002718 RMS(Int)= 0.00042325 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00042325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75593 0.00009 0.00000 -0.00080 -0.00069 2.75525 R2 2.05574 0.00003 0.00000 0.00001 0.00001 2.05575 R3 2.54395 -0.00007 0.00000 0.00037 0.00048 2.54443 R4 2.81040 -0.00009 0.00000 0.00051 0.00039 2.81079 R5 2.53910 -0.00011 0.00000 0.00003 0.00003 2.53913 R6 2.78464 -0.00005 0.00000 0.00031 0.00021 2.78485 R7 2.05705 -0.00001 0.00000 0.00004 0.00004 2.05708 R8 2.54532 0.00003 0.00000 0.00060 0.00061 2.54592 R9 2.65182 0.00022 0.00000 0.00003 0.00003 2.65185 R10 2.65720 0.00025 0.00000 0.00012 0.00012 2.65732 R11 10.51931 0.00020 0.00000 0.13677 0.13677 10.65608 R12 2.53913 -0.00017 0.00000 0.00006 0.00006 2.53919 R13 2.78414 0.00006 0.00000 -0.00014 -0.00014 2.78400 R14 2.03940 -0.00002 0.00000 0.00021 0.00021 2.03961 R15 2.04460 0.00017 0.00000 -0.00101 -0.00101 2.04358 R16 2.04024 -0.00002 0.00000 -0.00001 -0.00001 2.04022 R17 2.03936 0.00000 0.00000 -0.00001 -0.00001 2.03934 R18 2.05921 -0.00001 0.00000 0.00007 0.00007 2.05928 R19 2.07108 0.00002 0.00000 0.00122 0.00122 2.07230 A1 2.04784 0.00007 0.00000 -0.00004 -0.00004 2.04780 A2 2.10492 -0.00005 0.00000 0.00054 0.00055 2.10547 A3 2.13042 -0.00002 0.00000 -0.00052 -0.00052 2.12990 A4 2.14284 -0.00002 0.00000 -0.00029 -0.00006 2.14277 A5 2.04306 -0.00007 0.00000 0.00107 0.00059 2.04366 A6 2.09726 0.00008 0.00000 -0.00074 -0.00051 2.09675 A7 2.04741 -0.00002 0.00000 0.00025 0.00030 2.04771 A8 2.10711 0.00005 0.00000 -0.00005 -0.00016 2.10695 A9 2.12867 -0.00003 0.00000 -0.00019 -0.00014 2.12852 A10 2.42427 0.00023 0.00000 -0.00023 -0.00023 2.42404 A11 0.03304 0.00028 0.00000 0.00618 0.00618 0.03922 A12 2.14641 0.00007 0.00000 -0.00148 -0.00131 2.14510 A13 2.04539 0.00013 0.00000 0.00076 0.00040 2.04579 A14 2.09137 -0.00019 0.00000 0.00074 0.00092 2.09229 A15 2.16209 0.00004 0.00000 -0.00054 -0.00054 2.16154 A16 2.14410 -0.00013 0.00000 0.00120 0.00120 2.14530 A17 1.97699 0.00009 0.00000 -0.00067 -0.00067 1.97633 A18 2.15826 -0.00001 0.00000 0.00010 0.00010 2.15836 A19 2.15356 -0.00001 0.00000 -0.00004 -0.00004 2.15352 A20 1.97136 0.00001 0.00000 -0.00005 -0.00005 1.97131 A21 2.13178 0.00000 0.00000 0.00060 0.00027 2.13205 A22 2.03052 -0.00001 0.00000 -0.00023 -0.00006 2.03046 A23 2.12086 0.00001 0.00000 -0.00036 -0.00019 2.12067 A24 2.07779 0.00023 0.00000 -0.02022 -0.02010 2.05769 A25 2.13236 -0.00005 0.00000 0.00055 0.00009 2.13245 A26 2.12961 -0.00009 0.00000 0.00105 -0.00020 2.12941 A27 1.89120 -0.00026 0.00000 0.05325 0.05218 1.94338 A28 0.58565 0.00015 0.00000 -0.04959 -0.04880 0.53685 A29 2.02120 0.00014 0.00000 -0.00158 0.00010 2.02130 D1 0.02363 -0.00003 0.00000 -0.01781 -0.01796 0.00566 D2 -3.11596 -0.00007 0.00000 -0.01699 -0.01730 -3.13327 D3 -3.12146 -0.00002 0.00000 -0.02121 -0.02120 3.14052 D4 0.02213 -0.00006 0.00000 -0.02039 -0.02055 0.00159 D5 2.45517 -0.00014 0.00000 0.07473 0.07388 2.52905 D6 -0.00246 0.00007 0.00000 -0.00036 -0.00033 -0.00279 D7 3.13610 0.00010 0.00000 0.00988 0.00976 -3.13733 D8 -0.69009 -0.00014 0.00000 0.07117 0.07048 -0.61961 D9 3.13547 0.00008 0.00000 -0.00392 -0.00373 3.13174 D10 -0.00915 0.00010 0.00000 0.00632 0.00636 -0.00279 D11 0.07505 -0.00002 0.00000 -0.07686 -0.07702 -0.00197 D12 -3.07091 -0.00002 0.00000 -0.07129 -0.07136 3.14091 D13 -3.07294 -0.00003 0.00000 -0.07032 -0.07061 3.13963 D14 0.06428 -0.00003 0.00000 -0.06476 -0.06495 -0.00068 D15 0.00317 0.00000 0.00000 -0.00188 -0.00195 0.00122 D16 3.14075 0.00000 0.00000 -0.00020 -0.00027 3.14047 D17 -3.13183 0.00001 0.00000 -0.00862 -0.00855 -3.14038 D18 0.00575 0.00001 0.00000 -0.00694 -0.00687 -0.00112 D19 -0.04833 0.00004 0.00000 0.04782 0.04790 -0.00043 D20 3.09936 0.00002 0.00000 0.04576 0.04584 -3.13798 D21 3.08704 0.00003 0.00000 0.05418 0.05413 3.14117 D22 -0.04846 0.00001 0.00000 0.05212 0.05208 0.00361 D23 0.00491 0.00001 0.00000 -0.00497 -0.00486 0.00005 D24 3.14010 0.00003 0.00000 -0.00281 -0.00270 3.13740 D25 -3.13458 -0.00004 0.00000 -0.00411 -0.00417 -3.13876 D26 0.00061 -0.00001 0.00000 -0.00194 -0.00201 -0.00141 D27 0.41800 -0.00018 0.00000 -0.13119 -0.13119 0.28680 D28 -0.43781 -0.00006 0.00000 -0.19742 -0.19682 -0.63463 D29 2.10516 -0.00020 0.00000 -0.14642 -0.14551 1.95965 D30 -2.27144 0.00041 0.00000 -0.21948 -0.22099 -2.49242 D31 -0.00127 -0.00002 0.00000 -0.00130 -0.00125 -0.00252 D32 -3.13918 0.00004 0.00000 0.00099 0.00104 -3.13814 D33 -3.13838 -0.00002 0.00000 -0.00701 -0.00706 3.13775 D34 0.00690 0.00004 0.00000 -0.00472 -0.00477 0.00213 D35 -0.04126 -0.00003 0.00000 0.04343 0.04359 0.00232 D36 -2.56166 0.00001 0.00000 -0.00180 -0.00313 -2.56479 D37 3.10319 -0.00005 0.00000 0.03378 0.03408 3.13727 D38 3.09610 -0.00003 0.00000 0.04880 0.04906 -3.13802 D39 0.57571 0.00001 0.00000 0.00357 0.00235 0.57805 D40 -0.04263 -0.00005 0.00000 0.03916 0.03955 -0.00308 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.189590 0.001800 NO RMS Displacement 0.066359 0.001200 NO Predicted change in Energy= 2.089233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437783 -0.771523 1.594890 2 6 0 -1.797309 0.934344 0.988151 3 6 0 -0.108384 0.130998 2.601350 4 1 0 1.278249 -1.396843 1.888184 5 1 0 0.361727 0.127852 3.583161 6 16 0 2.568822 -1.460932 -2.875239 7 8 0 3.398588 -1.712586 -3.978598 8 8 0 1.392140 -1.969066 -2.296797 9 6 0 -1.239279 0.013734 -0.038232 10 6 0 -1.735360 -0.077870 -1.283621 11 1 0 -2.573429 0.500809 -1.640960 12 1 0 -1.331759 -0.749373 -2.029043 13 6 0 -2.839857 1.746826 0.746582 14 1 0 -3.352818 1.796279 -0.202126 15 1 0 -3.253241 2.417722 1.483892 16 6 0 -1.155303 0.929005 2.314624 17 1 0 -1.576107 1.605498 3.058120 18 6 0 -0.093395 -0.822802 0.358702 19 1 0 0.296908 -1.495794 -0.414158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.876413 0.000000 3 C 1.458015 2.469867 0.000000 4 H 1.087855 3.962771 2.183039 0.000000 5 H 2.183548 3.470727 1.088562 2.457164 0.000000 6 S 4.999866 6.302874 6.300373 4.935573 7.007598 7 O 6.380888 7.659777 7.680714 6.246171 8.354037 8 O 4.182121 5.421555 5.536578 4.225456 6.327142 9 C 2.469059 1.487409 2.874034 3.469691 3.961153 10 C 3.672809 2.487843 4.217070 4.569669 5.303363 11 H 4.599669 2.775345 4.920406 5.558000 6.003805 12 H 4.032947 3.486417 4.869522 4.751424 5.927415 13 C 4.219554 1.343647 3.675868 5.305158 4.573554 14 H 4.918488 2.139929 4.599890 6.001017 5.559666 15 H 4.879269 2.136798 4.045731 5.937067 4.766385 16 C 2.438798 1.473679 1.347244 3.393169 2.133638 17 H 3.441951 2.187269 2.130023 4.304666 2.492851 18 C 1.346454 2.527270 2.437094 2.133130 3.392346 19 H 2.140254 3.501112 3.450218 2.504715 4.314972 6 7 8 9 10 6 S 0.000000 7 O 1.403297 0.000000 8 O 1.406191 2.630602 0.000000 9 C 4.972411 6.325857 3.994618 0.000000 10 C 4.792920 6.024335 3.792678 1.343681 0.000000 11 H 5.640445 6.784443 4.717642 2.141479 1.079315 12 H 4.054244 5.206220 2.996493 2.134060 1.081417 13 C 7.256797 8.556463 6.401548 2.486241 2.944683 14 H 7.267790 8.494431 6.409376 2.769725 2.701525 15 H 8.242718 9.546993 7.424088 3.485981 4.023813 16 C 6.820233 8.204911 6.012777 2.526006 3.781221 17 H 7.860545 9.234320 7.089650 3.497794 4.659378 18 C 4.237096 5.638957 3.251525 1.473228 2.438893 19 H 3.349586 4.729974 2.228868 2.186290 2.626135 11 12 13 14 15 11 H 0.000000 12 H 1.804248 0.000000 13 C 2.706270 4.026098 0.000000 14 H 2.087087 3.728626 1.079639 0.000000 15 H 3.728458 5.105223 1.079173 1.799657 0.000000 16 C 4.223870 4.659993 2.442398 3.451849 2.703283 17 H 4.929131 5.611091 2.638227 3.717835 2.439401 18 C 3.449807 2.690774 3.781070 4.218762 4.663869 19 H 3.705442 2.411961 4.658454 4.919675 5.614424 16 17 18 19 16 C 0.000000 17 H 1.089727 0.000000 18 C 2.832333 3.921980 0.000000 19 H 3.928717 5.018257 1.096616 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 -1.187161 -1.777133 -0.357262 2 6 0 -2.800400 0.536311 0.207710 3 6 0 -2.553740 -1.919994 0.130444 4 1 0 -0.631224 -2.689959 -0.560022 5 1 0 -2.932386 -2.931398 0.267033 6 16 0 3.471030 -0.085112 0.303781 7 8 0 4.841100 0.117147 0.530152 8 8 0 2.525037 0.114998 -0.717212 9 6 0 -1.406028 0.681270 -0.289380 10 6 0 -0.827643 1.875131 -0.503033 11 1 0 -1.320865 2.820544 -0.336160 12 1 0 0.185058 1.980719 -0.867383 13 6 0 -3.587547 1.589821 0.483215 14 1 0 -3.275573 2.616777 0.366355 15 1 0 -4.600578 1.496192 0.843234 16 6 0 -3.307268 -0.834814 0.394349 17 1 0 -4.331261 -0.926712 0.755593 18 6 0 -0.651972 -0.556948 -0.551326 19 1 0 0.371794 -0.423405 -0.920971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0354734 0.3441732 0.3064521 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 308.1840864239 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004925 -0.000569 -0.003748 Ang= -0.71 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) = -0.148167552900E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9996 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 -0.000113962 -0.000250032 -0.000431032 2 6 0.000123424 0.000099675 0.000055111 3 6 -0.000431673 0.000409063 -0.000022058 4 1 0.000123042 0.000018684 -0.000072678 5 1 -0.000006412 0.000015659 -0.000023228 6 16 -0.000118900 0.000096553 0.000146157 7 8 0.000216945 -0.000103836 -0.000379566 8 8 -0.000156891 0.000202240 0.000317048 9 6 -0.000092211 0.000355103 0.000167743 10 6 0.000021167 0.000097528 0.000134366 11 1 -0.000001111 -0.000013701 0.000015447 12 1 0.000066346 -0.000112022 -0.000082501 13 6 0.000037762 -0.000056532 -0.000006544 14 1 -0.000003713 -0.000010861 -0.000000207 15 1 0.000008458 0.000016970 0.000010064 16 6 0.000121609 -0.000354843 0.000011649 17 1 0.000072511 0.000046688 -0.000056680 18 6 -0.000242866 -0.000478380 -0.000294334 19 1 0.000376477 0.000022042 0.000511242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511242 RMS 0.000197696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001313312 RMS 0.000215187 Search for a saddle point. Step number 82 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 78 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00055 -0.00016 0.00199 0.00490 0.00601 Eigenvalues --- 0.00925 0.01045 0.01672 0.01815 0.01897 Eigenvalues --- 0.01959 0.02062 0.02281 0.02443 0.02869 Eigenvalues --- 0.03377 0.04412 0.04469 0.07028 0.07630 Eigenvalues --- 0.08541 0.08613 0.10182 0.10624 0.10738 Eigenvalues --- 0.10833 0.11120 0.11553 0.14809 0.14897 Eigenvalues --- 0.15854 0.17618 0.21206 0.26119 0.26430 Eigenvalues --- 0.26885 0.26954 0.27188 0.27964 0.27971 Eigenvalues --- 0.28120 0.36823 0.37791 0.38947 0.43193 Eigenvalues --- 0.50076 0.54717 0.61369 0.69425 0.75356 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: D30 A27 A24 R11 D27 1 0.54942 -0.32323 0.29417 -0.24610 -0.20298 D11 D13 D12 D39 D14 1 0.20240 0.18893 0.18645 -0.17587 0.17298 RFO step: Lambda0=5.877215499D-05 Lambda=-3.20609366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07410018 RMS(Int)= 0.08632434 Iteration 2 RMS(Cart)= 0.01738002 RMS(Int)= 0.04403670 Iteration 3 RMS(Cart)= 0.01026064 RMS(Int)= 0.00485265 Iteration 4 RMS(Cart)= 0.00622577 RMS(Int)= 0.00088223 Iteration 5 RMS(Cart)= 0.00014114 RMS(Int)= 0.00087665 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00087665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75525 0.00023 0.00000 0.00328 0.00338 2.75863 R2 2.05575 0.00006 0.00000 0.00101 0.00101 2.05676 R3 2.54443 -0.00043 0.00000 -0.00151 -0.00129 2.54314 R4 2.81079 -0.00012 0.00000 -0.00075 -0.00083 2.80996 R5 2.53913 -0.00006 0.00000 0.00064 0.00064 2.53976 R6 2.78485 -0.00021 0.00000 -0.00231 -0.00253 2.78232 R7 2.05708 -0.00002 0.00000 -0.00007 -0.00007 2.05701 R8 2.54592 -0.00040 0.00000 -0.00283 -0.00295 2.54297 R9 2.65185 0.00058 0.00000 -0.00412 -0.00412 2.64773 R10 2.65732 0.00019 0.00000 -0.00245 -0.00245 2.65487 R11 10.65608 -0.00013 0.00000 -0.00135 -0.00135 10.65473 R12 2.53919 -0.00009 0.00000 0.00060 0.00060 2.53979 R13 2.78400 0.00009 0.00000 0.00107 0.00120 2.78519 R14 2.03961 -0.00001 0.00000 0.00017 0.00017 2.03978 R15 2.04358 0.00015 0.00000 -0.00116 -0.00116 2.04243 R16 2.04022 0.00000 0.00000 0.00007 0.00007 2.04029 R17 2.03934 0.00001 0.00000 0.00005 0.00005 2.03940 R18 2.05928 -0.00004 0.00000 -0.00014 -0.00014 2.05915 R19 2.07230 -0.00024 0.00000 -0.00227 -0.00227 2.07003 A1 2.04780 0.00009 0.00000 0.00030 0.00011 2.04791 A2 2.10547 -0.00006 0.00000 0.00075 0.00110 2.10657 A3 2.12990 -0.00003 0.00000 -0.00100 -0.00119 2.12871 A4 2.14277 0.00001 0.00000 0.00128 0.00142 2.14419 A5 2.04366 -0.00005 0.00000 -0.00014 -0.00042 2.04324 A6 2.09675 0.00004 0.00000 -0.00114 -0.00101 2.09575 A7 2.04771 -0.00004 0.00000 -0.00111 -0.00111 2.04660 A8 2.10695 0.00009 0.00000 0.00079 0.00079 2.10774 A9 2.12852 -0.00005 0.00000 0.00032 0.00032 2.12885 A10 2.42404 0.00095 0.00000 0.01682 0.01682 2.44086 A11 0.03922 0.00131 0.00000 0.11323 0.11323 0.15245 A12 2.14510 0.00006 0.00000 -0.00067 -0.00069 2.14442 A13 2.04579 0.00007 0.00000 0.00244 0.00248 2.04827 A14 2.09229 -0.00014 0.00000 -0.00178 -0.00180 2.09049 A15 2.16154 0.00001 0.00000 -0.00073 -0.00073 2.16081 A16 2.14530 -0.00003 0.00000 0.00203 0.00202 2.14733 A17 1.97633 0.00002 0.00000 -0.00133 -0.00133 1.97499 A18 2.15836 0.00000 0.00000 0.00030 0.00030 2.15865 A19 2.15352 -0.00001 0.00000 -0.00037 -0.00037 2.15315 A20 1.97131 0.00001 0.00000 0.00008 0.00008 1.97138 A21 2.13205 0.00002 0.00000 -0.00048 -0.00083 2.13122 A22 2.03046 -0.00001 0.00000 0.00036 0.00049 2.03095 A23 2.12067 0.00000 0.00000 0.00017 0.00030 2.12097 A24 2.05769 0.00007 0.00000 0.06011 0.05692 2.11461 A25 2.13245 -0.00006 0.00000 -0.00340 -0.00431 2.12814 A26 2.12941 -0.00019 0.00000 -0.00723 -0.00343 2.12599 A27 1.94338 -0.00008 0.00000 -0.01122 -0.01057 1.93282 A28 0.53685 0.00002 0.00000 -0.08131 -0.07926 0.45759 A29 2.02130 0.00025 0.00000 0.01060 0.00770 2.02900 D1 0.00566 -0.00004 0.00000 -0.01605 -0.01579 -0.01012 D2 -3.13327 -0.00008 0.00000 -0.01728 -0.01671 3.13320 D3 3.14052 0.00002 0.00000 -0.00676 -0.00676 3.13376 D4 0.00159 -0.00002 0.00000 -0.00800 -0.00769 -0.00610 D5 2.52905 -0.00011 0.00000 0.07205 0.07413 2.60318 D6 -0.00279 0.00005 0.00000 -0.00898 -0.00901 -0.01180 D7 -3.13733 -0.00006 0.00000 -0.00404 -0.00446 3.14140 D8 -0.61961 -0.00004 0.00000 0.08179 0.08359 -0.53602 D9 3.13174 0.00012 0.00000 0.00076 0.00045 3.13219 D10 -0.00279 0.00000 0.00000 0.00569 0.00500 0.00221 D11 -0.00197 0.00001 0.00000 -0.06132 -0.06108 -0.06304 D12 3.14091 -0.00001 0.00000 -0.05791 -0.05784 3.08307 D13 3.13963 0.00001 0.00000 -0.05744 -0.05697 3.08266 D14 -0.00068 -0.00001 0.00000 -0.05403 -0.05374 -0.05442 D15 0.00122 0.00001 0.00000 -0.00047 -0.00036 0.00086 D16 3.14047 0.00001 0.00000 0.00100 0.00111 3.14158 D17 -3.14038 0.00001 0.00000 -0.00447 -0.00458 3.13823 D18 -0.00112 0.00001 0.00000 -0.00300 -0.00311 -0.00424 D19 -0.00043 0.00004 0.00000 0.04036 0.04018 0.03975 D20 -3.13798 -0.00005 0.00000 0.02638 0.02622 -3.11177 D21 3.14117 0.00004 0.00000 0.04413 0.04416 -3.09785 D22 0.00361 -0.00005 0.00000 0.03015 0.03020 0.03381 D23 0.00005 -0.00002 0.00000 -0.00891 -0.00909 -0.00904 D24 3.13740 0.00006 0.00000 0.00579 0.00558 -3.14020 D25 -3.13876 -0.00007 0.00000 -0.01020 -0.01006 3.13437 D26 -0.00141 0.00002 0.00000 0.00450 0.00462 0.00321 D27 0.28680 -0.00007 0.00000 -0.38718 -0.38718 -0.10038 D28 -0.63463 -0.00010 0.00000 -0.52372 -0.52598 -1.16061 D29 1.95965 -0.00025 0.00000 -0.45166 -0.45228 1.50737 D30 -2.49242 0.00039 0.00000 -0.40909 -0.40621 -2.89863 D31 -0.00252 -0.00002 0.00000 -0.00262 -0.00272 -0.00524 D32 -3.13814 0.00000 0.00000 0.00312 0.00302 -3.13512 D33 3.13775 0.00000 0.00000 -0.00612 -0.00602 3.13173 D34 0.00213 0.00002 0.00000 -0.00038 -0.00028 0.00185 D35 0.00232 -0.00004 0.00000 0.04049 0.04022 0.04254 D36 -2.56479 0.00006 0.00000 -0.05803 -0.05636 -2.62115 D37 3.13727 0.00007 0.00000 0.03578 0.03587 -3.11005 D38 -3.13802 -0.00006 0.00000 0.04380 0.04335 -3.09468 D39 0.57805 0.00005 0.00000 -0.05472 -0.05324 0.52482 D40 -0.00308 0.00005 0.00000 0.03909 0.03899 0.03591 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.356668 0.001800 NO RMS Displacement 0.081139 0.001200 NO Predicted change in Energy=-2.438431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446843 -0.762009 1.611619 2 6 0 -1.793957 0.926450 0.984147 3 6 0 -0.143422 0.107902 2.624469 4 1 0 1.300967 -1.367485 1.909047 5 1 0 0.301437 0.089934 3.617776 6 16 0 2.544251 -1.417887 -2.954142 7 8 0 3.255561 -1.862873 -4.076264 8 8 0 1.433949 -1.780325 -2.173372 9 6 0 -1.218023 0.010257 -0.035639 10 6 0 -1.716144 -0.102903 -1.278783 11 1 0 -2.569945 0.452247 -1.636480 12 1 0 -1.303291 -0.772164 -2.020256 13 6 0 -2.812148 1.763158 0.720513 14 1 0 -3.291581 1.837613 -0.244008 15 1 0 -3.236432 2.431390 1.454082 16 6 0 -1.195534 0.893148 2.328975 17 1 0 -1.644936 1.548052 3.074953 18 6 0 -0.054127 -0.801257 0.363184 19 1 0 0.374508 -1.446967 -0.410935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875030 0.000000 3 C 1.459802 2.466768 0.000000 4 H 1.088390 3.961834 2.185144 0.000000 5 H 2.184403 3.467916 1.088523 2.458228 0.000000 6 S 5.067097 6.310791 6.377502 5.019851 7.105903 7 O 6.438386 7.673702 7.767681 6.315837 8.469862 8 O 4.041968 5.264592 5.391918 4.105395 6.190142 9 C 2.466097 1.486968 2.870623 3.467749 3.957594 10 C 3.669790 2.487262 4.213462 4.567755 5.299444 11 H 4.596257 2.773935 4.915514 5.555731 5.998610 12 H 4.031574 3.486040 4.867574 4.751420 5.925013 13 C 4.218005 1.343986 3.672468 5.303891 4.570364 14 H 4.917032 2.140435 4.596843 5.999983 5.556757 15 H 4.877411 2.136919 4.041672 5.935187 4.762406 16 C 2.439579 1.472339 1.345684 3.394012 2.132389 17 H 3.442858 2.186337 2.128735 4.305582 2.491813 18 C 1.345772 2.529342 2.438843 2.132273 3.393084 19 H 2.136615 3.504512 3.449572 2.499392 4.312530 6 7 8 9 10 6 S 0.000000 7 O 1.401118 0.000000 8 O 1.404896 2.635542 0.000000 9 C 4.971113 6.312544 3.848251 0.000000 10 C 4.763085 5.970029 3.679282 1.344000 0.000000 11 H 5.602556 6.726726 4.615603 2.141435 1.079405 12 H 4.011568 5.118588 2.921012 2.134984 1.080806 13 C 7.232783 8.542497 6.241809 2.487100 2.946284 14 H 7.211106 8.440666 6.256401 2.771695 2.705248 15 H 8.225915 9.548372 7.260126 3.486422 4.025229 16 C 6.873005 8.272544 5.859417 2.524164 3.778765 17 H 7.918086 9.316071 6.935600 3.496120 4.656795 18 C 4.258692 5.638241 3.099526 1.473861 2.438453 19 H 3.343132 4.680607 2.083201 2.191005 2.632583 11 12 13 14 15 11 H 0.000000 12 H 1.803019 0.000000 13 C 2.707871 4.026949 0.000000 14 H 2.092601 3.730857 1.079676 0.000000 15 H 3.729985 5.105960 1.079202 1.799756 0.000000 16 C 4.219981 4.658399 2.440801 3.450459 2.701277 17 H 4.924839 5.609036 2.636674 3.716287 2.437288 18 C 3.449532 2.691104 3.782934 4.220595 4.665526 19 H 3.711978 2.420802 4.662602 4.925094 5.617726 16 17 18 19 16 C 0.000000 17 H 1.089654 0.000000 18 C 2.835163 3.924744 0.000000 19 H 3.930429 5.019931 1.095413 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 -1.221932 -1.795090 -0.314846 2 6 0 -2.781743 0.567097 0.188007 3 6 0 -2.610339 -1.892911 0.125359 4 1 0 -0.681965 -2.726222 -0.476156 5 1 0 -3.022854 -2.891763 0.255774 6 16 0 3.495680 -0.064006 0.335503 7 8 0 4.879517 0.155365 0.333884 8 8 0 2.399501 -0.014300 -0.541798 9 6 0 -1.380401 0.665861 -0.299393 10 6 0 -0.778417 1.839819 -0.555859 11 1 0 -1.257729 2.799444 -0.435467 12 1 0 0.237983 1.914519 -0.915708 13 6 0 -3.530901 1.644894 0.476820 14 1 0 -3.180424 2.661394 0.378882 15 1 0 -4.548451 1.582856 0.830967 16 6 0 -3.339343 -0.785320 0.354843 17 1 0 -4.376149 -0.843942 0.684905 18 6 0 -0.645038 -0.594490 -0.506816 19 1 0 0.395251 -0.499875 -0.836630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0928436 0.3455968 0.3064296 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 308.9648129156 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012809 -0.000999 0.003910 Ang= 1.54 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) = -0.147524105146E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9996 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 0.000611601 0.000723953 0.001093651 2 6 -0.000805470 0.000308648 -0.000472844 3 6 0.001366970 -0.001698736 -0.000141920 4 1 -0.000270226 0.000111553 0.000055295 5 1 -0.000005398 -0.000111420 0.000012902 6 16 -0.000062745 0.001232897 0.001103227 7 8 0.000584756 -0.000767540 -0.001335731 8 8 0.000052116 -0.000738472 -0.000863527 9 6 0.000242868 -0.000244281 -0.001221719 10 6 -0.000564415 0.000192626 0.000564612 11 1 0.000074123 0.000055988 0.000050098 12 1 0.000495538 -0.000132088 -0.000040862 13 6 0.000168353 -0.000267033 -0.000218975 14 1 0.000106000 -0.000002843 0.000076721 15 1 0.000008558 -0.000065422 -0.000029834 16 6 -0.000193643 0.001173995 0.000179873 17 1 -0.000156692 -0.000096631 0.000085082 18 6 -0.001673924 0.000510723 0.001242384 19 1 0.000021632 -0.000185917 -0.000138432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698736 RMS 0.000643030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881778 RMS 0.000483287 Search for a saddle point. Step number 83 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 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00066 -0.00024 0.00198 0.00484 0.00631 Eigenvalues --- 0.00925 0.01036 0.01672 0.01820 0.01897 Eigenvalues --- 0.01959 0.02066 0.02283 0.02447 0.02873 Eigenvalues --- 0.03347 0.04412 0.04470 0.07083 0.07522 Eigenvalues --- 0.08541 0.08613 0.10191 0.10620 0.10739 Eigenvalues --- 0.10836 0.11105 0.11435 0.14795 0.14916 Eigenvalues --- 0.15908 0.17613 0.21026 0.26125 0.26428 Eigenvalues --- 0.26885 0.26954 0.27185 0.27963 0.27969 Eigenvalues --- 0.28119 0.36818 0.37798 0.38951 0.43198 Eigenvalues --- 0.50072 0.54710 0.61355 0.69432 0.75361 Eigenvalues --- 0.76805 Eigenvectors required to have negative eigenvalues: D30 R11 A27 A24 D28 1 -0.58299 0.31425 0.26227 -0.22467 -0.21994 D11 D13 D12 D14 D5 1 -0.20796 -0.19502 -0.18808 -0.17515 0.15359 RFO step: Lambda0=1.696385619D-05 Lambda=-6.70157873D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.16830087 RMS(Int)= 0.01984794 Iteration 2 RMS(Cart)= 0.05411515 RMS(Int)= 0.00314334 Iteration 3 RMS(Cart)= 0.00144767 RMS(Int)= 0.00296961 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.00296961 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00296961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75863 -0.00102 0.00000 -0.00289 -0.00287 2.75576 R2 2.05676 -0.00026 0.00000 -0.00105 -0.00105 2.05571 R3 2.54314 0.00076 0.00000 0.00101 0.00120 2.54434 R4 2.80996 0.00002 0.00000 0.00047 0.00047 2.81044 R5 2.53976 -0.00039 0.00000 -0.00054 -0.00054 2.53922 R6 2.78232 0.00095 0.00000 0.00218 0.00197 2.78429 R7 2.05701 0.00001 0.00000 0.00015 0.00015 2.05716 R8 2.54297 0.00150 0.00000 0.00247 0.00230 2.54528 R9 2.64773 0.00035 0.00000 0.00325 0.00325 2.65098 R10 2.65487 -0.00033 0.00000 0.00178 0.00178 2.65665 R11 10.65473 0.00125 0.00000 0.09232 0.09232 10.74705 R12 2.53979 -0.00054 0.00000 -0.00050 -0.00050 2.53929 R13 2.78519 -0.00022 0.00000 -0.00052 -0.00036 2.78484 R14 2.03978 -0.00005 0.00000 -0.00091 -0.00091 2.03887 R15 2.04243 0.00030 0.00000 0.00348 0.00348 2.04590 R16 2.04029 -0.00012 0.00000 -0.00027 -0.00027 2.04002 R17 2.03940 -0.00006 0.00000 -0.00024 -0.00024 2.03916 R18 2.05915 0.00006 0.00000 -0.00004 -0.00004 2.05911 R19 2.07003 0.00022 0.00000 0.00023 0.00023 2.07026 A1 2.04791 -0.00009 0.00000 -0.00005 -0.00028 2.04764 A2 2.10657 -0.00004 0.00000 -0.00155 -0.00112 2.10545 A3 2.12871 0.00013 0.00000 0.00161 0.00139 2.13010 A4 2.14419 -0.00031 0.00000 -0.00158 -0.00160 2.14260 A5 2.04324 -0.00013 0.00000 -0.00006 -0.00004 2.04320 A6 2.09575 0.00043 0.00000 0.00165 0.00163 2.09738 A7 2.04660 0.00001 0.00000 0.00041 0.00039 2.04699 A8 2.10774 -0.00016 0.00000 0.00008 0.00012 2.10786 A9 2.12885 0.00015 0.00000 -0.00049 -0.00052 2.12833 A10 2.44086 -0.00288 0.00000 -0.01253 -0.01253 2.42834 A11 0.15245 -0.00177 0.00000 -0.04568 -0.04568 0.10676 A12 2.14442 0.00011 0.00000 0.00391 0.00375 2.14817 A13 2.04827 -0.00014 0.00000 -0.00166 -0.00133 2.04694 A14 2.09049 0.00003 0.00000 -0.00225 -0.00242 2.08807 A15 2.16081 0.00016 0.00000 0.00226 0.00225 2.16307 A16 2.14733 -0.00044 0.00000 -0.00677 -0.00678 2.14055 A17 1.97499 0.00029 0.00000 0.00455 0.00455 1.97954 A18 2.15865 -0.00005 0.00000 -0.00055 -0.00055 2.15811 A19 2.15315 0.00002 0.00000 0.00031 0.00031 2.15346 A20 1.97138 0.00003 0.00000 0.00023 0.00023 1.97161 A21 2.13122 -0.00005 0.00000 0.00053 0.00034 2.13156 A22 2.03095 0.00001 0.00000 -0.00004 0.00003 2.03099 A23 2.12097 0.00004 0.00000 -0.00041 -0.00033 2.12064 A24 2.11461 0.00000 0.00000 0.20150 0.19644 2.31105 A25 2.12814 0.00052 0.00000 0.00358 0.00280 2.13094 A26 2.12599 -0.00010 0.00000 0.02750 0.03712 2.16310 A27 1.93282 -0.00055 0.00000 -0.17752 -0.17202 1.76080 A28 0.45759 0.00015 0.00000 -0.04833 -0.03002 0.42756 A29 2.02900 -0.00042 0.00000 -0.03107 -0.03989 1.98912 D1 -0.01012 -0.00001 0.00000 0.00638 0.00720 -0.00292 D2 3.13320 -0.00005 0.00000 0.00863 0.01033 -3.13965 D3 3.13376 -0.00013 0.00000 0.00061 0.00063 3.13439 D4 -0.00610 -0.00017 0.00000 0.00285 0.00376 -0.00234 D5 2.60318 -0.00008 0.00000 0.01623 0.02420 2.62738 D6 -0.01180 0.00014 0.00000 0.00347 0.00318 -0.00862 D7 3.14140 0.00008 0.00000 0.00257 -0.00020 3.14121 D8 -0.53602 -0.00021 0.00000 0.01018 0.01732 -0.51871 D9 3.13219 0.00001 0.00000 -0.00258 -0.00370 3.12849 D10 0.00221 -0.00004 0.00000 -0.00348 -0.00708 -0.00488 D11 -0.06304 0.00002 0.00000 0.02135 0.02217 -0.04087 D12 3.08307 0.00004 0.00000 0.02093 0.02123 3.10430 D13 3.08266 0.00003 0.00000 0.02148 0.02296 3.10561 D14 -0.05442 0.00005 0.00000 0.02106 0.02202 -0.03240 D15 0.00086 -0.00003 0.00000 0.00041 0.00075 0.00161 D16 3.14158 -0.00002 0.00000 -0.00042 -0.00008 3.14150 D17 3.13823 -0.00005 0.00000 0.00028 -0.00006 3.13817 D18 -0.00424 -0.00003 0.00000 -0.00055 -0.00089 -0.00513 D19 0.03975 -0.00008 0.00000 -0.01585 -0.01630 0.02345 D20 -3.11177 0.00010 0.00000 -0.00597 -0.00638 -3.11814 D21 -3.09785 -0.00006 0.00000 -0.01572 -0.01553 -3.11338 D22 0.03381 0.00011 0.00000 -0.00584 -0.00560 0.02821 D23 -0.00904 0.00014 0.00000 0.00380 0.00329 -0.00575 D24 -3.14020 -0.00005 0.00000 -0.00659 -0.00714 3.13584 D25 3.13437 0.00010 0.00000 0.00615 0.00657 3.14094 D26 0.00321 -0.00009 0.00000 -0.00424 -0.00386 -0.00065 D27 -0.10038 -0.00013 0.00000 -0.35511 -0.35511 -0.45548 D28 -1.16061 -0.00009 0.00000 -0.26933 -0.26946 -1.43006 D29 1.50737 0.00000 0.00000 -0.22248 -0.22690 1.28047 D30 -2.89863 0.00012 0.00000 0.07546 0.08001 -2.81862 D31 -0.00524 0.00007 0.00000 0.00051 0.00024 -0.00500 D32 -3.13512 -0.00018 0.00000 -0.00369 -0.00396 -3.13908 D33 3.13173 0.00005 0.00000 0.00094 0.00121 3.13294 D34 0.00185 -0.00020 0.00000 -0.00326 -0.00299 -0.00114 D35 0.04254 -0.00007 0.00000 -0.01560 -0.01625 0.02628 D36 -2.62115 0.00002 0.00000 -0.12490 -0.12145 -2.74260 D37 -3.11005 -0.00001 0.00000 -0.01440 -0.01273 -3.12278 D38 -3.09468 -0.00006 0.00000 -0.01603 -0.01718 -3.11186 D39 0.52482 0.00003 0.00000 -0.12532 -0.12238 0.40244 D40 0.03591 0.00000 0.00000 -0.01482 -0.01365 0.02226 Item Value Threshold Converged? Maximum Force 0.002882 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.718006 0.001800 NO RMS Displacement 0.219058 0.001200 NO Predicted change in Energy=-4.066989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458369 -0.737283 1.789513 2 6 0 -1.759678 0.903207 0.974754 3 6 0 -0.229747 0.120350 2.747406 4 1 0 1.290150 -1.332550 2.159890 5 1 0 0.129807 0.109769 3.774864 6 16 0 2.232180 -1.404244 -3.152281 7 8 0 2.875608 -1.794545 -4.336181 8 8 0 1.118971 -1.771806 -2.376361 9 6 0 -1.072539 0.010777 0.003555 10 6 0 -1.445199 -0.098492 -1.282837 11 1 0 -2.270332 0.442848 -1.718937 12 1 0 -0.941219 -0.752261 -1.983343 13 6 0 -2.780398 1.705646 0.628708 14 1 0 -3.181296 1.765919 -0.371812 15 1 0 -3.286090 2.356866 1.324837 16 6 0 -1.270197 0.885114 2.364334 17 1 0 -1.796278 1.526219 3.071105 18 6 0 0.064335 -0.782897 0.502863 19 1 0 0.541528 -1.406358 -0.261191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.876590 0.000000 3 C 1.458285 2.468977 0.000000 4 H 1.087834 3.962904 2.183159 0.000000 5 H 2.183361 3.469915 1.088605 2.456588 0.000000 6 S 5.292690 6.188027 6.572045 5.395528 7.395778 7 O 6.669705 7.547832 7.967889 6.702690 8.772393 8 O 4.342941 5.164521 5.626036 4.560682 6.508174 9 C 2.468384 1.487219 2.872459 3.469382 3.959571 10 C 3.670281 2.489782 4.215219 4.566991 5.301354 11 H 4.598667 2.780049 4.920997 5.556471 6.004453 12 H 4.024117 3.487233 4.862883 4.741532 5.920062 13 C 4.219595 1.343699 3.675305 5.305141 4.573227 14 H 4.917775 2.139746 4.598811 6.000322 5.558880 15 H 4.879616 2.136730 4.045608 5.937262 4.766595 16 C 2.439371 1.473381 1.346902 3.393407 2.133251 17 H 3.442289 2.187274 2.129617 4.304523 2.492270 18 C 1.346408 2.528370 2.437276 2.133186 3.392216 19 H 2.158695 3.486718 3.460832 2.535255 4.331039 6 7 8 9 10 6 S 0.000000 7 O 1.402838 0.000000 8 O 1.405840 2.631955 0.000000 9 C 4.783592 6.138433 3.693821 0.000000 10 C 4.327000 5.555977 3.251268 1.343733 0.000000 11 H 5.073345 6.191655 4.101739 2.142049 1.078923 12 H 3.444119 4.603299 2.332019 2.132425 1.082645 13 C 7.006656 8.300112 6.027287 2.485997 2.948164 14 H 6.861972 8.067169 5.918277 2.769166 2.705555 15 H 8.040015 9.340656 7.081621 3.485646 4.027111 16 C 6.923933 8.322570 5.936458 2.525236 3.781530 17 H 7.971613 9.365996 7.003608 3.497174 4.660445 18 C 4.294845 5.687093 3.221820 1.473672 2.436355 19 H 3.349135 4.712129 2.222821 2.164157 2.588698 11 12 13 14 15 11 H 0.000000 12 H 1.806858 0.000000 13 C 2.714086 4.030720 0.000000 14 H 2.096454 3.735801 1.079534 0.000000 15 H 3.736280 5.109711 1.079077 1.799672 0.000000 16 C 4.227171 4.657416 2.442617 3.451755 2.703781 17 H 4.933855 5.609817 2.639316 3.718791 2.441099 18 C 3.448118 2.682032 3.781692 4.218488 4.664666 19 H 3.667580 2.364781 4.638069 4.892341 5.597142 16 17 18 19 16 C 0.000000 17 H 1.089633 0.000000 18 C 2.833428 3.922980 0.000000 19 H 3.927668 5.016926 1.095534 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 -1.497415 -1.896907 -0.196628 2 6 0 -2.676403 0.705749 0.136450 3 6 0 -2.903396 -1.752633 0.162533 4 1 0 -1.111438 -2.907984 -0.306753 5 1 0 -3.480710 -2.665910 0.295553 6 16 0 3.456404 -0.101944 0.303725 7 8 0 4.844415 0.099171 0.334254 8 8 0 2.386551 0.003478 -0.602193 9 6 0 -1.248614 0.558264 -0.252762 10 6 0 -0.440067 1.605825 -0.486189 11 1 0 -0.753589 2.635859 -0.416843 12 1 0 0.597912 1.490235 -0.771422 13 6 0 -3.257595 1.901744 0.329679 14 1 0 -2.740912 2.842974 0.217799 15 1 0 -4.292299 2.020411 0.612015 16 6 0 -3.454095 -0.532910 0.314694 17 1 0 -4.504496 -0.411206 0.577649 18 6 0 -0.722842 -0.811981 -0.385801 19 1 0 0.337895 -0.857368 -0.655933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1458880 0.3505960 0.3093062 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 309.8839971454 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 0.029490 0.001075 0.023718 Ang= 4.34 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) = -0.149260727930E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9996 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 0.000798998 -0.001007046 -0.001802634 2 6 -0.000066465 0.000193953 -0.000382152 3 6 -0.000265125 -0.000303150 -0.000019882 4 1 0.000129202 0.000065136 -0.000068243 5 1 0.000048885 0.000020720 -0.000049831 6 16 0.000685650 0.000304571 -0.000133905 7 8 0.000112656 -0.000188013 -0.000426481 8 8 -0.000375881 -0.000079097 0.000120058 9 6 -0.001213787 0.001371222 0.000610908 10 6 -0.000818060 0.000981541 0.000741676 11 1 -0.000003047 -0.000031256 0.000078152 12 1 0.000363878 -0.000700770 -0.000485898 13 6 0.000018928 -0.000085141 0.000026989 14 1 0.000009138 -0.000018286 0.000038001 15 1 0.000002024 -0.000003069 -0.000007675 16 6 0.000012489 -0.000045856 -0.000005773 17 1 0.000043243 0.000081347 -0.000052630 18 6 -0.001761129 0.000860696 -0.001111894 19 1 0.002278403 -0.001417505 0.002931212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931212 RMS 0.000771503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002615496 RMS 0.000611438 Search for a saddle point. Step number 84 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 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00094 -0.00023 0.00209 0.00520 0.00727 Eigenvalues --- 0.00936 0.01060 0.01677 0.01841 0.01903 Eigenvalues --- 0.01969 0.02104 0.02289 0.02450 0.02899 Eigenvalues --- 0.03295 0.04412 0.04470 0.07091 0.07656 Eigenvalues --- 0.08541 0.08613 0.10182 0.10616 0.10735 Eigenvalues --- 0.10833 0.11093 0.11264 0.14795 0.14907 Eigenvalues --- 0.15877 0.17608 0.20595 0.26125 0.26424 Eigenvalues --- 0.26888 0.26954 0.27174 0.27965 0.27970 Eigenvalues --- 0.28120 0.36839 0.37791 0.38965 0.43161 Eigenvalues --- 0.50062 0.54689 0.61362 0.69431 0.75360 Eigenvalues --- 0.76801 Eigenvectors required to have negative eigenvalues: D28 D27 D30 D29 R11 1 0.49328 0.49276 0.44677 0.39263 -0.22127 D5 D8 D11 A27 D12 1 -0.13740 -0.13042 0.09099 -0.08631 0.08432 RFO step: Lambda0=1.649367606D-04 Lambda=-6.20385892D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.20686188 RMS(Int)= 0.03100548 Iteration 2 RMS(Cart)= 0.03641137 RMS(Int)= 0.00641012 Iteration 3 RMS(Cart)= 0.00955328 RMS(Int)= 0.00293306 Iteration 4 RMS(Cart)= 0.00025571 RMS(Int)= 0.00292566 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00292566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75576 0.00001 0.00000 -0.00261 -0.00239 2.75337 R2 2.05571 0.00004 0.00000 -0.00061 -0.00061 2.05510 R3 2.54434 -0.00164 0.00000 0.00095 0.00111 2.54545 R4 2.81044 -0.00030 0.00000 0.00151 0.00133 2.81176 R5 2.53922 -0.00010 0.00000 -0.00055 -0.00055 2.53867 R6 2.78429 -0.00008 0.00000 0.00176 0.00159 2.78587 R7 2.05716 -0.00003 0.00000 0.00002 0.00002 2.05718 R8 2.54528 0.00007 0.00000 0.00215 0.00219 2.54746 R9 2.65098 -0.00009 0.00000 0.00569 0.00569 2.65667 R10 2.65665 0.00038 0.00000 0.00151 0.00151 2.65817 R11 10.74705 0.00058 0.00000 0.11355 0.11355 10.86060 R12 2.53929 -0.00021 0.00000 -0.00061 -0.00061 2.53868 R13 2.78484 0.00196 0.00000 -0.00161 -0.00166 2.78318 R14 2.03887 -0.00004 0.00000 0.00066 0.00066 2.03953 R15 2.04590 0.00091 0.00000 -0.00304 -0.00304 2.04287 R16 2.04002 -0.00004 0.00000 -0.00003 -0.00003 2.03999 R17 2.03916 -0.00001 0.00000 0.00004 0.00004 2.03920 R18 2.05911 -0.00001 0.00000 -0.00002 -0.00002 2.05908 R19 2.07026 -0.00025 0.00000 0.00227 0.00227 2.07253 A1 2.04764 0.00002 0.00000 0.00123 0.00128 2.04891 A2 2.10545 0.00008 0.00000 -0.00055 -0.00065 2.10479 A3 2.13010 -0.00010 0.00000 -0.00070 -0.00065 2.12945 A4 2.14260 0.00011 0.00000 -0.00117 -0.00077 2.14183 A5 2.04320 -0.00019 0.00000 -0.00027 -0.00108 2.04212 A6 2.09738 0.00008 0.00000 0.00142 0.00182 2.09920 A7 2.04699 -0.00014 0.00000 0.00106 0.00116 2.04815 A8 2.10786 0.00021 0.00000 -0.00107 -0.00127 2.10659 A9 2.12833 -0.00007 0.00000 0.00002 0.00012 2.12844 A10 2.42834 -0.00016 0.00000 -0.01900 -0.01900 2.40934 A11 0.10676 0.00080 0.00000 -0.01059 -0.01059 0.09617 A12 2.14817 -0.00063 0.00000 -0.00231 -0.00194 2.14623 A13 2.04694 -0.00010 0.00000 -0.00351 -0.00432 2.04262 A14 2.08807 0.00072 0.00000 0.00578 0.00614 2.09422 A15 2.16307 -0.00002 0.00000 -0.00156 -0.00156 2.16151 A16 2.14055 -0.00007 0.00000 0.00416 0.00416 2.14471 A17 1.97954 0.00009 0.00000 -0.00258 -0.00258 1.97696 A18 2.15811 -0.00001 0.00000 -0.00006 -0.00006 2.15805 A19 2.15346 0.00001 0.00000 0.00017 0.00016 2.15363 A20 1.97161 0.00000 0.00000 -0.00010 -0.00010 1.97151 A21 2.13156 0.00005 0.00000 0.00014 -0.00044 2.13112 A22 2.03099 -0.00006 0.00000 -0.00032 -0.00002 2.03096 A23 2.12064 0.00001 0.00000 0.00018 0.00047 2.12110 A24 2.31105 -0.00168 0.00000 -0.19708 -0.19483 2.11622 A25 2.13094 -0.00006 0.00000 0.00296 0.00210 2.13304 A26 2.16310 -0.00256 0.00000 -0.02008 -0.01891 2.14419 A27 1.76080 0.00157 0.00000 0.17635 0.17710 1.93790 A28 0.42756 0.00109 0.00000 -0.02811 -0.00533 0.42224 A29 1.98912 0.00262 0.00000 0.01714 0.01684 2.00596 D1 -0.00292 0.00004 0.00000 -0.02796 -0.02767 -0.03059 D2 -3.13965 -0.00004 0.00000 -0.03164 -0.03108 3.11246 D3 3.13439 0.00002 0.00000 -0.03185 -0.03177 3.10261 D4 -0.00234 -0.00006 0.00000 -0.03553 -0.03518 -0.03752 D5 2.62738 0.00004 0.00000 -0.00375 0.00335 2.63072 D6 -0.00862 0.00005 0.00000 -0.00392 -0.00430 -0.01291 D7 3.14121 0.00024 0.00000 -0.00666 -0.01189 3.12932 D8 -0.51871 0.00001 0.00000 -0.00782 -0.00095 -0.51965 D9 3.12849 0.00003 0.00000 -0.00799 -0.00859 3.11990 D10 -0.00488 0.00022 0.00000 -0.01073 -0.01618 -0.02106 D11 -0.04087 0.00000 0.00000 -0.10544 -0.10516 -0.14604 D12 3.10430 0.00004 0.00000 -0.09198 -0.09190 3.01240 D13 3.10561 -0.00002 0.00000 -0.10215 -0.10169 3.00392 D14 -0.03240 0.00001 0.00000 -0.08870 -0.08843 -0.12083 D15 0.00161 0.00000 0.00000 -0.00658 -0.00648 -0.00486 D16 3.14150 -0.00001 0.00000 -0.00358 -0.00348 3.13802 D17 3.13817 0.00002 0.00000 -0.00997 -0.01007 3.12810 D18 -0.00513 0.00001 0.00000 -0.00697 -0.00707 -0.01220 D19 0.02345 -0.00002 0.00000 0.05474 0.05460 0.07805 D20 -3.11814 -0.00005 0.00000 0.05669 0.05661 -3.06153 D21 -3.11338 -0.00004 0.00000 0.05794 0.05799 -3.05539 D22 0.02821 -0.00007 0.00000 0.05989 0.06000 0.08821 D23 -0.00575 0.00005 0.00000 0.00795 0.00787 0.00212 D24 3.13584 0.00007 0.00000 0.00590 0.00576 -3.14158 D25 3.14094 -0.00003 0.00000 0.00410 0.00430 -3.13795 D26 -0.00065 -0.00001 0.00000 0.00204 0.00219 0.00154 D27 -0.45548 -0.00018 0.00000 0.45045 0.45045 -0.00503 D28 -1.43006 -0.00040 0.00000 0.29598 0.29706 -1.13301 D29 1.28047 -0.00057 0.00000 0.28138 0.28036 1.56082 D30 -2.81862 0.00118 0.00000 -0.08416 -0.08420 -2.90282 D31 -0.00500 -0.00002 0.00000 0.00209 0.00203 -0.00297 D32 -3.13908 0.00017 0.00000 -0.00175 -0.00181 -3.14089 D33 3.13294 -0.00005 0.00000 -0.01169 -0.01163 3.12130 D34 -0.00114 0.00013 0.00000 -0.01553 -0.01547 -0.01662 D35 0.02628 -0.00002 0.00000 0.06630 0.06635 0.09264 D36 -2.74260 0.00070 0.00000 0.14983 0.14644 -2.59616 D37 -3.12278 -0.00022 0.00000 0.06863 0.07324 -3.04954 D38 -3.11186 0.00001 0.00000 0.07929 0.07922 -3.03264 D39 0.40244 0.00074 0.00000 0.16282 0.15931 0.56174 D40 0.02226 -0.00019 0.00000 0.08162 0.08610 0.10836 Item Value Threshold Converged? Maximum Force 0.002615 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.870882 0.001800 NO RMS Displacement 0.234701 0.001200 NO Predicted change in Energy=-3.236314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449664 -0.735538 1.626368 2 6 0 -1.798121 0.943206 0.996147 3 6 0 -0.168110 0.098318 2.649083 4 1 0 1.313159 -1.328542 1.918603 5 1 0 0.253909 0.055260 3.651643 6 16 0 2.578993 -1.436768 -3.027145 7 8 0 3.336459 -1.804501 -4.152946 8 8 0 1.497971 -1.942842 -2.282888 9 6 0 -1.232869 0.013545 -0.018806 10 6 0 -1.766064 -0.145841 -1.241529 11 1 0 -2.642857 0.379471 -1.588095 12 1 0 -1.354574 -0.822181 -1.977657 13 6 0 -2.782922 1.812816 0.715642 14 1 0 -3.235863 1.909353 -0.259491 15 1 0 -3.203006 2.489461 1.443743 16 6 0 -1.221102 0.885680 2.351532 17 1 0 -1.693427 1.514585 3.105627 18 6 0 -0.047640 -0.767048 0.374932 19 1 0 0.394375 -1.372155 -0.425878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875394 0.000000 3 C 1.457019 2.470418 0.000000 4 H 1.087511 3.961291 2.182588 0.000000 5 H 2.182984 3.471445 1.088614 2.457712 0.000000 6 S 5.165361 6.403927 6.490195 5.106317 7.227612 7 O 6.548033 7.773478 7.884816 6.417475 8.594908 8 O 4.223602 5.472254 5.591645 4.250182 6.384259 9 C 2.469542 1.487921 2.873765 3.469439 3.960359 10 C 3.671788 2.488824 4.213067 4.568023 5.297534 11 H 4.597793 2.776631 4.914987 5.555565 5.995933 12 H 4.031349 3.486665 4.864333 4.749110 5.919978 13 C 4.215820 1.343405 3.676267 5.300295 4.575090 14 H 4.912740 2.139432 4.598995 5.993468 5.559959 15 H 4.876061 2.136575 4.047345 5.932824 4.769740 16 C 2.438373 1.474221 1.348060 3.393035 2.134372 17 H 3.441525 2.187999 2.130924 4.304876 2.493968 18 C 1.346995 2.524888 2.436213 2.133066 3.391748 19 H 2.149430 3.491431 3.454571 2.518463 4.322432 6 7 8 9 10 6 S 0.000000 7 O 1.405849 0.000000 8 O 1.406641 2.626079 0.000000 9 C 5.067919 6.424575 4.051050 0.000000 10 C 4.871801 6.104363 3.868794 1.343411 0.000000 11 H 5.712908 6.862975 4.798160 2.141177 1.079271 12 H 4.117292 5.263329 3.079945 2.133154 1.081038 13 C 7.301944 8.615971 6.436008 2.485851 2.949721 14 H 7.257340 8.493946 6.429831 2.768394 2.710817 15 H 8.296724 9.619025 7.458705 3.485779 4.027444 16 C 6.983169 8.385503 6.072210 2.525719 3.777712 17 H 8.035854 9.434138 7.153665 3.496758 4.654037 18 C 4.349926 5.747183 3.291719 1.472794 2.439636 19 H 3.397546 4.767999 2.234300 2.175728 2.614695 11 12 13 14 15 11 H 0.000000 12 H 1.804273 0.000000 13 C 2.716854 4.029546 0.000000 14 H 2.111251 3.735321 1.079518 0.000000 15 H 3.736023 5.107803 1.079097 1.799614 0.000000 16 C 4.218802 4.655800 2.444381 3.453203 2.706315 17 H 4.921476 5.604915 2.643477 3.722764 2.447667 18 C 3.450091 2.691800 3.775387 4.210746 4.658706 19 H 3.693741 2.401939 4.641371 4.896387 5.598992 16 17 18 19 16 C 0.000000 17 H 1.089620 0.000000 18 C 2.831160 3.920607 0.000000 19 H 3.927033 5.016344 1.096735 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 -1.271678 -1.799398 -0.285498 2 6 0 -2.820732 0.573402 0.202502 3 6 0 -2.670526 -1.890774 0.111714 4 1 0 -0.730576 -2.731636 -0.429795 5 1 0 -3.097999 -2.886940 0.211715 6 16 0 3.550870 -0.055683 0.333726 7 8 0 4.938376 0.153768 0.419567 8 8 0 2.549401 -0.038018 -0.653889 9 6 0 -1.424770 0.665323 -0.304204 10 6 0 -0.837797 1.831064 -0.622424 11 1 0 -1.324412 2.790977 -0.541184 12 1 0 0.176358 1.896160 -0.991065 13 6 0 -3.545057 1.654736 0.535379 14 1 0 -3.175221 2.666618 0.466993 15 1 0 -4.558979 1.600948 0.900784 16 6 0 -3.394910 -0.777296 0.341285 17 1 0 -4.441782 -0.829844 0.638891 18 6 0 -0.689007 -0.599398 -0.472293 19 1 0 0.363327 -0.487332 -0.760151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0560007 0.3328361 0.2971078 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 307.1690014281 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999366 -0.027445 -0.001104 -0.022652 Ang= -4.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147592734168E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9996 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 -0.000241233 -0.001191424 -0.002282520 2 6 0.000332609 0.000021363 0.000075195 3 6 -0.001611352 0.001266097 0.000253071 4 1 0.000406826 0.000027522 -0.000101039 5 1 0.000047702 0.000155818 -0.000073108 6 16 0.000866969 -0.000708443 -0.001535253 7 8 -0.000587328 0.000546946 0.001060113 8 8 -0.000419431 0.000430149 0.000674462 9 6 -0.001048543 0.000866086 0.001404744 10 6 0.000153146 0.000624356 -0.000042451 11 1 -0.000027191 -0.000087494 0.000056198 12 1 -0.000125940 -0.000243755 -0.000125220 13 6 0.000083181 -0.000008830 0.000029417 14 1 -0.000052710 -0.000029692 0.000000950 15 1 0.000013778 0.000052890 0.000040292 16 6 0.000309754 -0.001079597 0.000004616 17 1 0.000142802 0.000097839 -0.000140800 18 6 0.000474649 0.000456559 -0.001185094 19 1 0.001282310 -0.001196390 0.001886427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282520 RMS 0.000744699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942690 RMS 0.000527155 Search for a saddle point. Step number 85 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 76 77 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00093 0.00067 0.00163 0.00487 0.00658 Eigenvalues --- 0.00922 0.01039 0.01671 0.01822 0.01904 Eigenvalues --- 0.01957 0.02066 0.02284 0.02483 0.02883 Eigenvalues --- 0.03352 0.04412 0.04471 0.07232 0.07792 Eigenvalues --- 0.08543 0.08617 0.10185 0.10621 0.10737 Eigenvalues --- 0.10837 0.11116 0.11438 0.14779 0.14939 Eigenvalues --- 0.15963 0.17612 0.21076 0.26133 0.26427 Eigenvalues --- 0.26884 0.26954 0.27189 0.27963 0.27967 Eigenvalues --- 0.28120 0.36894 0.37845 0.38981 0.43235 Eigenvalues --- 0.50085 0.54711 0.61387 0.69506 0.75367 Eigenvalues --- 0.76806 Eigenvectors required to have negative eigenvalues: D30 D27 D28 D29 R11 1 0.46018 0.45289 0.43769 0.35312 -0.26981 D11 D12 D13 D14 D5 1 0.14716 0.13754 0.13381 0.12418 -0.11838 RFO step: Lambda0=7.523941345D-05 Lambda=-2.98517991D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07058748 RMS(Int)= 0.00178692 Iteration 2 RMS(Cart)= 0.00267791 RMS(Int)= 0.00059544 Iteration 3 RMS(Cart)= 0.00001085 RMS(Int)= 0.00059537 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75337 0.00112 0.00000 0.00235 0.00248 2.75585 R2 2.05510 0.00028 0.00000 0.00070 0.00070 2.05580 R3 2.54545 -0.00177 0.00000 -0.00166 -0.00159 2.54386 R4 2.81176 -0.00040 0.00000 -0.00084 -0.00097 2.81079 R5 2.53867 -0.00004 0.00000 0.00026 0.00026 2.53893 R6 2.78587 -0.00076 0.00000 -0.00093 -0.00099 2.78489 R7 2.05718 -0.00005 0.00000 -0.00013 -0.00013 2.05705 R8 2.54746 -0.00129 0.00000 -0.00196 -0.00189 2.54557 R9 2.65667 -0.00100 0.00000 -0.00509 -0.00509 2.65158 R10 2.65817 0.00052 0.00000 -0.00114 -0.00114 2.65702 R11 10.86060 -0.00029 0.00000 -0.13210 -0.13210 10.72850 R12 2.53868 0.00007 0.00000 0.00027 0.00027 2.53895 R13 2.78318 0.00123 0.00000 0.00137 0.00131 2.78449 R14 2.03953 -0.00004 0.00000 -0.00034 -0.00034 2.03919 R15 2.04287 0.00019 0.00000 0.00200 0.00200 2.04487 R16 2.03999 0.00002 0.00000 0.00004 0.00004 2.04003 R17 2.03920 0.00005 0.00000 0.00009 0.00009 2.03928 R18 2.05908 -0.00010 0.00000 -0.00005 -0.00005 2.05903 R19 2.07253 -0.00020 0.00000 -0.00165 -0.00165 2.07088 A1 2.04891 0.00011 0.00000 -0.00084 -0.00078 2.04813 A2 2.10479 0.00000 0.00000 0.00039 0.00027 2.10506 A3 2.12945 -0.00011 0.00000 0.00048 0.00053 2.12998 A4 2.14183 0.00016 0.00000 0.00014 0.00040 2.14224 A5 2.04212 -0.00008 0.00000 0.00153 0.00098 2.04311 A6 2.09920 -0.00008 0.00000 -0.00164 -0.00137 2.09783 A7 2.04815 -0.00010 0.00000 -0.00102 -0.00096 2.04719 A8 2.10659 0.00030 0.00000 0.00102 0.00089 2.10748 A9 2.12844 -0.00020 0.00000 0.00000 0.00007 2.12851 A10 2.40934 0.00194 0.00000 0.01738 0.01738 2.42672 A11 0.09617 0.00176 0.00000 -0.00063 -0.00063 0.09554 A12 2.14623 -0.00046 0.00000 -0.00065 -0.00042 2.14581 A13 2.04262 0.00024 0.00000 0.00372 0.00320 2.04582 A14 2.09422 0.00022 0.00000 -0.00293 -0.00268 2.09153 A15 2.16151 -0.00009 0.00000 0.00068 0.00068 2.16219 A16 2.14471 0.00015 0.00000 -0.00143 -0.00143 2.14328 A17 1.97696 -0.00007 0.00000 0.00074 0.00074 1.97770 A18 2.15805 0.00003 0.00000 0.00019 0.00019 2.15824 A19 2.15363 -0.00003 0.00000 -0.00023 -0.00024 2.15339 A20 1.97151 0.00000 0.00000 0.00005 0.00005 1.97156 A21 2.13112 0.00002 0.00000 0.00087 0.00056 2.13167 A22 2.03096 -0.00005 0.00000 -0.00054 -0.00038 2.03058 A23 2.12110 0.00003 0.00000 -0.00033 -0.00017 2.12093 A24 2.11622 -0.00053 0.00000 0.02344 0.02477 2.14100 A25 2.13304 -0.00049 0.00000 -0.00047 -0.00090 2.13214 A26 2.14419 -0.00105 0.00000 -0.00945 -0.01151 2.13268 A27 1.93790 0.00094 0.00000 -0.04188 -0.04345 1.89445 A28 0.42224 0.00032 0.00000 0.05192 0.05318 0.47542 A29 2.00596 0.00154 0.00000 0.00991 0.01238 2.01833 D1 -0.03059 0.00004 0.00000 0.02108 0.02092 -0.00967 D2 3.11246 -0.00003 0.00000 0.02173 0.02138 3.13384 D3 3.10261 0.00012 0.00000 0.02499 0.02500 3.12761 D4 -0.03752 0.00005 0.00000 0.02564 0.02545 -0.01207 D5 2.63072 0.00006 0.00000 -0.05171 -0.05227 2.57845 D6 -0.01291 0.00000 0.00000 0.00550 0.00550 -0.00741 D7 3.12932 0.00023 0.00000 0.01499 0.01453 -3.13934 D8 -0.51965 0.00014 0.00000 -0.04762 -0.04801 -0.56767 D9 3.11990 0.00008 0.00000 0.00958 0.00976 3.12966 D10 -0.02106 0.00031 0.00000 0.01907 0.01879 -0.00227 D11 -0.14604 0.00002 0.00000 0.08339 0.08324 -0.06279 D12 3.01240 -0.00006 0.00000 0.07351 0.07346 3.08585 D13 3.00392 0.00002 0.00000 0.07925 0.07896 3.08288 D14 -0.12083 -0.00006 0.00000 0.06936 0.06917 -0.05166 D15 -0.00486 0.00005 0.00000 0.00454 0.00447 -0.00039 D16 3.13802 0.00003 0.00000 0.00227 0.00221 3.14023 D17 3.12810 0.00005 0.00000 0.00883 0.00890 3.13699 D18 -0.01220 0.00003 0.00000 0.00656 0.00663 -0.00557 D19 0.07805 0.00010 0.00000 -0.04278 -0.04268 0.03537 D20 -3.06153 -0.00010 0.00000 -0.04621 -0.04611 -3.10765 D21 -3.05539 0.00009 0.00000 -0.04683 -0.04686 -3.10225 D22 0.08821 -0.00011 0.00000 -0.05026 -0.05029 0.03792 D23 0.00212 -0.00010 0.00000 -0.00533 -0.00521 -0.00309 D24 -3.14158 0.00011 0.00000 -0.00173 -0.00160 3.14001 D25 -3.13795 -0.00017 0.00000 -0.00465 -0.00473 3.14051 D26 0.00154 0.00004 0.00000 -0.00105 -0.00112 0.00042 D27 -0.00503 -0.00015 0.00000 -0.04728 -0.04728 -0.05231 D28 -1.13301 -0.00033 0.00000 0.11556 0.11655 -1.01646 D29 1.56082 -0.00061 0.00000 0.07261 0.07382 1.63464 D30 -2.90282 0.00104 0.00000 0.18019 0.17799 -2.72484 D31 -0.00297 -0.00013 0.00000 -0.00104 -0.00097 -0.00394 D32 -3.14089 0.00014 0.00000 0.00244 0.00251 -3.13838 D33 3.12130 -0.00004 0.00000 0.00919 0.00912 3.13042 D34 -0.01662 0.00022 0.00000 0.01267 0.01260 -0.00402 D35 0.09264 0.00000 0.00000 -0.05318 -0.05302 0.03962 D36 -2.59616 0.00028 0.00000 -0.01675 -0.01831 -2.61447 D37 -3.04954 -0.00021 0.00000 -0.06198 -0.06150 -3.11105 D38 -3.03264 -0.00007 0.00000 -0.06278 -0.06251 -3.09515 D39 0.56174 0.00021 0.00000 -0.02634 -0.02780 0.53395 D40 0.10836 -0.00028 0.00000 -0.07158 -0.07099 0.03737 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.259414 0.001800 NO RMS Displacement 0.071461 0.001200 NO Predicted change in Energy=-1.157381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445728 -0.759081 1.652261 2 6 0 -1.786087 0.928994 0.985756 3 6 0 -0.155519 0.115514 2.652421 4 1 0 1.292718 -1.366525 1.963876 5 1 0 0.274440 0.099983 3.652331 6 16 0 2.501870 -1.423496 -2.989395 7 8 0 3.234011 -1.767370 -4.135942 8 8 0 1.360695 -1.853635 -2.289653 9 6 0 -1.199512 0.005649 -0.022084 10 6 0 -1.682486 -0.116241 -1.269886 11 1 0 -2.530584 0.436615 -1.643404 12 1 0 -1.255674 -0.790907 -2.000359 13 6 0 -2.800505 1.763427 0.703291 14 1 0 -3.266970 1.830944 -0.267923 15 1 0 -3.234609 2.436505 1.426526 16 6 0 -1.201732 0.903806 2.338413 17 1 0 -1.661489 1.560872 3.076047 18 6 0 -0.043249 -0.804907 0.398893 19 1 0 0.386932 -1.453867 -0.372283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.876599 0.000000 3 C 1.458333 2.469468 0.000000 4 H 1.087881 3.962974 2.183558 0.000000 5 H 2.183486 3.470397 1.088543 2.457319 0.000000 6 S 5.119974 6.302588 6.423423 5.099038 7.169028 7 O 6.503420 7.661825 7.817675 6.413819 8.538341 8 O 4.192124 5.326685 5.531777 4.281869 6.348523 9 C 2.468817 1.487407 2.873146 3.469597 3.960146 10 C 3.671714 2.488207 4.215428 4.568617 5.301371 11 H 4.598862 2.776544 4.919162 5.557105 6.002191 12 H 4.029568 3.486587 4.866242 4.747715 5.923499 13 C 4.219197 1.343544 3.675688 5.304729 4.573748 14 H 4.917261 2.139682 4.599156 5.999624 5.559335 15 H 4.879304 2.136605 4.046061 5.937042 4.767281 16 C 2.439287 1.473698 1.347058 3.393665 2.133447 17 H 3.442341 2.187260 2.129897 4.305103 2.492814 18 C 1.346154 2.527510 2.436837 2.132931 3.391845 19 H 2.141253 3.499187 3.450514 2.507133 4.315626 6 7 8 9 10 6 S 0.000000 7 O 1.403157 0.000000 8 O 1.406036 2.631641 0.000000 9 C 4.954555 6.302663 3.892746 0.000000 10 C 4.708977 5.925576 3.649578 1.343552 0.000000 11 H 5.531482 6.655889 4.561243 2.141533 1.079090 12 H 3.936686 5.066702 2.838744 2.133361 1.082097 13 C 7.204692 8.502946 6.273471 2.485786 2.945598 14 H 7.160818 8.376885 6.251304 2.768849 2.702971 15 H 8.204094 9.510871 7.302884 3.485564 4.024455 16 C 6.893369 8.290252 5.965611 2.525596 3.780403 17 H 7.939118 9.330375 7.041533 3.497221 4.658356 18 C 4.282613 5.677279 3.209232 1.473488 2.438480 19 H 3.364990 4.729617 2.187313 2.183948 2.622484 11 12 13 14 15 11 H 0.000000 12 H 1.805443 0.000000 13 C 2.709292 4.027512 0.000000 14 H 2.092455 3.731053 1.079538 0.000000 15 H 3.730909 5.106459 1.079143 1.799697 0.000000 16 C 4.223622 4.658316 2.443082 3.452214 2.704310 17 H 4.928742 5.609407 2.639764 3.719225 2.441794 18 C 3.449521 2.688230 3.780405 4.217195 4.663429 19 H 3.701563 2.405888 4.654847 4.914456 5.611263 16 17 18 19 16 C 0.000000 17 H 1.089594 0.000000 18 C 2.832582 3.922087 0.000000 19 H 3.928148 5.017535 1.095863 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 -1.284899 -1.819807 -0.300382 2 6 0 -2.771381 0.593497 0.190695 3 6 0 -2.674506 -1.873524 0.138757 4 1 0 -0.774414 -2.767023 -0.460606 5 1 0 -3.118693 -2.858556 0.270415 6 16 0 3.492958 -0.087543 0.320488 7 8 0 4.873709 0.141885 0.419191 8 8 0 2.461930 0.031629 -0.628045 9 6 0 -1.367567 0.647624 -0.297931 10 6 0 -0.729789 1.800247 -0.562186 11 1 0 -1.177268 2.775445 -0.447352 12 1 0 0.290656 1.836785 -0.920364 13 6 0 -3.485844 1.695967 0.472142 14 1 0 -3.102890 2.699901 0.367904 15 1 0 -4.504985 1.668758 0.825922 16 6 0 -3.369117 -0.742031 0.366367 17 1 0 -4.408197 -0.767509 0.693291 18 6 0 -0.674301 -0.636805 -0.499899 19 1 0 0.367776 -0.566228 -0.831578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0684926 0.3435714 0.3051635 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 308.4980156051 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001557 0.000463 0.003636 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) = -0.149127083499E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9996 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 0.000082317 -0.000074414 -0.000186683 2 6 0.000154033 -0.000028167 0.000003363 3 6 -0.000216299 0.000085594 -0.000009560 4 1 0.000054420 0.000032527 -0.000032665 5 1 -0.000007378 0.000011453 -0.000004695 6 16 0.000039919 0.000249989 0.000169691 7 8 0.000106371 -0.000156067 -0.000343958 8 8 -0.000157128 -0.000007683 0.000007785 9 6 -0.000138534 0.000308140 0.000379228 10 6 0.000033547 0.000011057 -0.000026049 11 1 -0.000006915 0.000005384 -0.000003831 12 1 0.000093896 -0.000026839 -0.000026780 13 6 -0.000021923 0.000029529 0.000063802 14 1 -0.000010786 0.000004650 -0.000001500 15 1 0.000001066 0.000008776 -0.000001934 16 6 0.000070126 -0.000110088 -0.000148143 17 1 0.000008136 0.000019709 -0.000018848 18 6 -0.000693978 -0.000033823 -0.000272943 19 1 0.000609111 -0.000329729 0.000453719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693978 RMS 0.000185500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509200 RMS 0.000112306 Search for a saddle point. Step number 86 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 77 83 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00118 -0.00009 0.00067 0.00442 0.00638 Eigenvalues --- 0.00925 0.01039 0.01673 0.01830 0.01908 Eigenvalues --- 0.01961 0.02074 0.02286 0.02485 0.02896 Eigenvalues --- 0.03351 0.04412 0.04470 0.07225 0.07913 Eigenvalues --- 0.08544 0.08619 0.10189 0.10621 0.10737 Eigenvalues --- 0.10837 0.11114 0.11469 0.14798 0.14917 Eigenvalues --- 0.15897 0.17609 0.21071 0.26125 0.26426 Eigenvalues --- 0.26880 0.26953 0.27187 0.27963 0.27969 Eigenvalues --- 0.28120 0.36885 0.37827 0.38976 0.43227 Eigenvalues --- 0.50082 0.54713 0.61386 0.69494 0.75363 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: D30 A27 A24 D27 R11 1 0.54372 -0.34100 0.31423 -0.29022 -0.20943 D11 D13 D12 D39 D14 1 0.19654 0.18298 0.18077 -0.17439 0.16721 RFO step: Lambda0=1.069921353D-04 Lambda=-1.77378827D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.07688091 RMS(Int)= 0.06359276 Iteration 2 RMS(Cart)= 0.01903027 RMS(Int)= 0.02074154 Iteration 3 RMS(Cart)= 0.01341339 RMS(Int)= 0.00057459 Iteration 4 RMS(Cart)= 0.00040287 RMS(Int)= 0.00056113 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00056113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75585 0.00006 0.00000 0.00242 0.00256 2.75841 R2 2.05580 0.00001 0.00000 0.00052 0.00052 2.05631 R3 2.54386 -0.00017 0.00000 -0.00170 -0.00140 2.54247 R4 2.81079 -0.00012 0.00000 -0.00085 -0.00098 2.80981 R5 2.53893 0.00004 0.00000 -0.00004 -0.00004 2.53889 R6 2.78489 -0.00020 0.00000 -0.00006 -0.00037 2.78452 R7 2.05705 -0.00001 0.00000 -0.00012 -0.00012 2.05692 R8 2.54557 -0.00015 0.00000 0.00021 0.00004 2.54561 R9 2.65158 0.00027 0.00000 -0.00555 -0.00555 2.64603 R10 2.65702 0.00013 0.00000 -0.00208 -0.00208 2.65494 R11 10.72850 0.00011 0.00000 0.26696 0.26696 10.99546 R12 2.53895 0.00001 0.00000 0.00010 0.00010 2.53904 R13 2.78449 0.00007 0.00000 0.00129 0.00147 2.78596 R14 2.03919 0.00001 0.00000 -0.00013 -0.00013 2.03906 R15 2.04487 0.00007 0.00000 -0.00053 -0.00053 2.04433 R16 2.04003 0.00001 0.00000 -0.00021 -0.00021 2.03983 R17 2.03928 0.00000 0.00000 0.00005 0.00005 2.03934 R18 2.05903 0.00000 0.00000 -0.00019 -0.00019 2.05885 R19 2.07088 0.00012 0.00000 -0.00064 -0.00064 2.07024 A1 2.04813 0.00005 0.00000 -0.00098 -0.00119 2.04694 A2 2.10506 -0.00005 0.00000 -0.00089 -0.00049 2.10458 A3 2.12998 0.00001 0.00000 0.00186 0.00166 2.13164 A4 2.14224 0.00013 0.00000 0.00081 0.00104 2.14328 A5 2.04311 -0.00006 0.00000 -0.00142 -0.00194 2.04116 A6 2.09783 -0.00006 0.00000 0.00058 0.00081 2.09865 A7 2.04719 -0.00001 0.00000 -0.00064 -0.00059 2.04660 A8 2.10748 0.00004 0.00000 0.00058 0.00049 2.10797 A9 2.12851 -0.00003 0.00000 0.00006 0.00010 2.12861 A10 2.42672 -0.00006 0.00000 0.01502 0.01502 2.44173 A11 0.09554 0.00033 0.00000 0.05022 0.05022 0.14577 A12 2.14581 0.00015 0.00000 -0.00200 -0.00199 2.14382 A13 2.04582 0.00008 0.00000 0.00041 0.00039 2.04620 A14 2.09153 -0.00023 0.00000 0.00157 0.00158 2.09311 A15 2.16219 0.00004 0.00000 -0.00033 -0.00033 2.16186 A16 2.14328 -0.00007 0.00000 0.00035 0.00035 2.14363 A17 1.97770 0.00004 0.00000 -0.00004 -0.00004 1.97766 A18 2.15824 0.00001 0.00000 0.00030 0.00030 2.15854 A19 2.15339 0.00000 0.00000 -0.00036 -0.00036 2.15303 A20 1.97156 -0.00001 0.00000 0.00006 0.00006 1.97161 A21 2.13167 0.00005 0.00000 -0.00078 -0.00132 2.13036 A22 2.03058 -0.00004 0.00000 0.00013 0.00037 2.03096 A23 2.12093 -0.00001 0.00000 0.00064 0.00089 2.12182 A24 2.14100 0.00006 0.00000 0.02312 0.01972 2.16072 A25 2.13214 -0.00006 0.00000 -0.00068 -0.00182 2.13031 A26 2.13268 -0.00026 0.00000 -0.01474 -0.01243 2.12025 A27 1.89445 -0.00006 0.00000 0.02529 0.02477 1.91921 A28 0.47542 0.00011 0.00000 -0.07942 -0.07842 0.39700 A29 2.01833 0.00032 0.00000 0.01528 0.01395 2.03229 D1 -0.00967 -0.00002 0.00000 -0.01599 -0.01596 -0.02564 D2 3.13384 -0.00006 0.00000 -0.01450 -0.01441 3.11942 D3 3.12761 -0.00001 0.00000 -0.01914 -0.01915 3.10846 D4 -0.01207 -0.00005 0.00000 -0.01764 -0.01760 -0.02967 D5 2.57845 -0.00009 0.00000 0.11859 0.11899 2.69744 D6 -0.00741 0.00007 0.00000 0.00492 0.00495 -0.00246 D7 -3.13934 0.00001 0.00000 0.02413 0.02395 -3.11539 D8 -0.56767 -0.00007 0.00000 0.11529 0.11564 -0.45203 D9 3.12966 0.00009 0.00000 0.00161 0.00160 3.13126 D10 -0.00227 0.00002 0.00000 0.02083 0.02059 0.01833 D11 -0.06279 0.00004 0.00000 -0.08039 -0.08036 -0.14316 D12 3.08585 0.00000 0.00000 -0.07736 -0.07737 3.00848 D13 3.08288 0.00004 0.00000 -0.06994 -0.06987 3.01301 D14 -0.05166 0.00000 0.00000 -0.06691 -0.06688 -0.11854 D15 -0.00039 0.00001 0.00000 0.00098 0.00101 0.00062 D16 3.14023 0.00001 0.00000 0.00228 0.00231 -3.14064 D17 3.13699 0.00000 0.00000 -0.00979 -0.00982 3.12717 D18 -0.00557 0.00000 0.00000 -0.00849 -0.00852 -0.01409 D19 0.03537 0.00002 0.00000 0.05782 0.05776 0.09314 D20 -3.10765 -0.00001 0.00000 0.04813 0.04809 -3.05956 D21 -3.10225 0.00002 0.00000 0.06800 0.06797 -3.03428 D22 0.03792 -0.00001 0.00000 0.05831 0.05830 0.09621 D23 -0.00309 0.00000 0.00000 -0.01550 -0.01555 -0.01864 D24 3.14001 0.00003 0.00000 -0.00532 -0.00537 3.13463 D25 3.14051 -0.00004 0.00000 -0.01394 -0.01392 3.12659 D26 0.00042 -0.00001 0.00000 -0.00375 -0.00375 -0.00333 D27 -0.05231 -0.00014 0.00000 -0.44111 -0.44111 -0.49342 D28 -1.01646 -0.00013 0.00000 -0.48271 -0.48430 -1.50075 D29 1.63464 -0.00028 0.00000 -0.38972 -0.38949 1.24515 D30 -2.72484 0.00051 0.00000 -0.37668 -0.37533 -3.10017 D31 -0.00394 -0.00002 0.00000 -0.00460 -0.00462 -0.00856 D32 -3.13838 -0.00006 0.00000 -0.00142 -0.00144 -3.13982 D33 3.13042 0.00002 0.00000 -0.00771 -0.00769 3.12273 D34 -0.00402 -0.00002 0.00000 -0.00453 -0.00451 -0.00853 D35 0.03962 -0.00005 0.00000 0.03821 0.03814 0.07776 D36 -2.61447 0.00006 0.00000 -0.06220 -0.06180 -2.67627 D37 -3.11105 0.00001 0.00000 0.02003 0.01992 -3.09113 D38 -3.09515 -0.00009 0.00000 0.04116 0.04106 -3.05409 D39 0.53395 0.00002 0.00000 -0.05925 -0.05889 0.47506 D40 0.03737 -0.00003 0.00000 0.02297 0.02284 0.06020 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.402106 0.001800 NO RMS Displacement 0.088552 0.001200 NO Predicted change in Energy=-1.070547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462389 -0.708541 1.672743 2 6 0 -1.806880 0.928489 1.006796 3 6 0 -0.198211 0.105485 2.688445 4 1 0 1.333794 -1.282030 1.982330 5 1 0 0.207264 0.069000 3.697920 6 16 0 2.551003 -1.490289 -3.137176 7 8 0 3.278021 -1.980155 -4.229006 8 8 0 1.380317 -1.770522 -2.412744 9 6 0 -1.194599 0.024427 -0.002473 10 6 0 -1.685504 -0.119110 -1.244922 11 1 0 -2.559944 0.397467 -1.609329 12 1 0 -1.240823 -0.778140 -1.978584 13 6 0 -2.795698 1.787998 0.709253 14 1 0 -3.222600 1.891095 -0.276796 15 1 0 -3.245906 2.448612 1.434174 16 6 0 -1.267507 0.863050 2.376470 17 1 0 -1.774311 1.470488 3.125581 18 6 0 -0.006220 -0.743289 0.412053 19 1 0 0.463392 -1.367756 -0.355852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.876270 0.000000 3 C 1.459685 2.468419 0.000000 4 H 1.088155 3.962561 2.184224 0.000000 5 H 2.184262 3.469531 1.088477 2.457153 0.000000 6 S 5.301770 6.481831 6.636455 5.266338 7.392093 7 O 6.661489 7.856847 8.017806 6.545846 8.744413 8 O 4.319907 5.397790 5.659795 4.422382 6.488460 9 C 2.467631 1.486889 2.870609 3.469733 3.957287 10 C 3.670646 2.486449 4.211159 4.569869 5.296192 11 H 4.596711 2.773662 4.912626 5.557151 5.994350 12 H 4.029636 3.485039 4.863023 4.750936 5.919232 13 C 4.216177 1.343522 3.673553 5.300802 4.572184 14 H 4.913039 2.139739 4.596519 5.994422 5.557191 15 H 4.876062 2.136404 4.043746 5.932269 4.765657 16 C 2.440834 1.473503 1.347081 3.394626 2.133471 17 H 3.444087 2.187252 2.130355 4.306239 2.493668 18 C 1.345415 2.528030 2.437055 2.133459 3.391506 19 H 2.133017 3.504808 3.446143 2.496406 4.308473 6 7 8 9 10 6 S 0.000000 7 O 1.400220 0.000000 8 O 1.404934 2.635154 0.000000 9 C 5.113733 6.471960 3.957454 0.000000 10 C 4.838259 6.083160 3.672905 1.343604 0.000000 11 H 5.658597 6.826246 4.568513 2.141334 1.079022 12 H 4.028330 5.189335 2.836141 2.133369 1.081814 13 C 7.357268 8.687661 6.312609 2.486012 2.947608 14 H 7.276676 8.536077 6.257520 2.769926 2.709401 15 H 8.367576 9.708100 7.348592 3.485468 4.025618 16 C 7.107709 8.507524 6.073158 2.523485 3.775426 17 H 8.166803 9.566763 7.150445 3.494550 4.651452 18 C 4.437841 5.818549 3.310162 1.474267 2.440320 19 H 3.479785 4.826852 2.287745 2.193624 2.639568 11 12 13 14 15 11 H 0.000000 12 H 1.805126 0.000000 13 C 2.713850 4.028296 0.000000 14 H 2.108478 3.734747 1.079429 0.000000 15 H 3.733718 5.106780 1.079170 1.799663 0.000000 16 C 4.215894 4.654107 2.443463 3.452403 2.704808 17 H 4.918127 5.602985 2.642477 3.721642 2.446053 18 C 3.450915 2.690837 3.778482 4.214213 4.661387 19 H 3.718572 2.425955 4.659925 4.920660 5.614957 16 17 18 19 16 C 0.000000 17 H 1.089494 0.000000 18 C 2.833744 3.923033 0.000000 19 H 3.929134 5.018298 1.095524 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 -1.354252 -1.831697 -0.248673 2 6 0 -2.829668 0.601099 0.172734 3 6 0 -2.771003 -1.865583 0.101115 4 1 0 -0.846249 -2.786934 -0.365008 5 1 0 -3.236942 -2.844339 0.199697 6 16 0 3.615271 -0.073788 0.319090 7 8 0 5.008113 0.066939 0.290704 8 8 0 2.500274 0.100089 -0.517802 9 6 0 -1.413607 0.635028 -0.279436 10 6 0 -0.766678 1.777943 -0.563161 11 1 0 -1.216603 2.756332 -0.495245 12 1 0 0.263123 1.802315 -0.893670 13 6 0 -3.520518 1.710070 0.485720 14 1 0 -3.108363 2.706399 0.434502 15 1 0 -4.547951 1.695866 0.815550 16 6 0 -3.462505 -0.724640 0.287393 17 1 0 -4.521676 -0.734751 0.542445 18 6 0 -0.720567 -0.658024 -0.424958 19 1 0 0.336018 -0.615679 -0.711327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1242098 0.3270219 0.2911332 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 307.0156085182 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000404 -0.001048 0.001854 Ang= -0.25 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) = -0.148314028768E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9996 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 -0.000038851 0.000817913 0.001920555 2 6 0.000187193 0.000124598 0.000181365 3 6 0.000170526 -0.000169648 -0.000408069 4 1 -0.000153376 0.000074962 -0.000076263 5 1 -0.000080519 -0.000100073 0.000004997 6 16 -0.000966307 0.001418283 0.002035129 7 8 0.001113215 -0.001112758 -0.002071567 8 8 -0.000480437 -0.000149337 0.000460003 9 6 0.000553141 -0.000381867 -0.000664606 10 6 0.000044027 -0.000235701 0.000397575 11 1 0.000015958 0.000080259 -0.000042227 12 1 0.000353317 -0.000099366 -0.000222383 13 6 -0.000067723 -0.000177451 0.000109874 14 1 0.000030125 0.000010006 -0.000017071 15 1 0.000007301 -0.000009683 -0.000020935 16 6 0.000532066 0.000089894 -0.000056662 17 1 0.000013335 -0.000006251 0.000019118 18 6 -0.001143082 -0.001124833 -0.000602516 19 1 -0.000089908 0.000951054 -0.000946316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071567 RMS 0.000667920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003140708 RMS 0.000473689 Search for a saddle point. Step number 87 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 84 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00038 0.00041 0.00065 0.00614 0.00671 Eigenvalues --- 0.00925 0.01036 0.01675 0.01834 0.01906 Eigenvalues --- 0.01963 0.02073 0.02285 0.02484 0.02915 Eigenvalues --- 0.03333 0.04412 0.04473 0.07206 0.07930 Eigenvalues --- 0.08543 0.08620 0.10186 0.10614 0.10732 Eigenvalues --- 0.10836 0.11096 0.11309 0.14766 0.14938 Eigenvalues --- 0.15945 0.17605 0.20876 0.26136 0.26425 Eigenvalues --- 0.26885 0.26954 0.27181 0.27961 0.27966 Eigenvalues --- 0.28120 0.36910 0.37822 0.39011 0.43219 Eigenvalues --- 0.50153 0.54737 0.61344 0.69491 0.75368 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: D30 D28 D29 D27 R11 1 -0.63142 -0.42152 -0.31101 0.22179 0.17073 A27 D8 A28 D5 D11 1 0.15318 0.14504 -0.14479 0.14205 -0.13242 RFO step: Lambda0=5.714387555D-08 Lambda=-2.43709357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05457112 RMS(Int)= 0.00115477 Iteration 2 RMS(Cart)= 0.00131024 RMS(Int)= 0.00010320 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00010318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75841 -0.00077 0.00000 -0.00274 -0.00274 2.75567 R2 2.05631 -0.00018 0.00000 -0.00066 -0.00066 2.05566 R3 2.54247 0.00135 0.00000 0.00203 0.00203 2.54450 R4 2.80981 0.00016 0.00000 0.00094 0.00093 2.81074 R5 2.53889 -0.00011 0.00000 -0.00022 -0.00022 2.53867 R6 2.78452 0.00013 0.00000 0.00030 0.00030 2.78482 R7 2.05692 -0.00002 0.00000 0.00010 0.00010 2.05702 R8 2.54561 -0.00031 0.00000 -0.00023 -0.00023 2.54538 R9 2.64603 0.00314 0.00000 0.00809 0.00809 2.65413 R10 2.65494 0.00067 0.00000 0.00254 0.00254 2.65747 R11 10.99546 -0.00056 0.00000 -0.08050 -0.08050 10.91496 R12 2.53904 -0.00025 0.00000 -0.00043 -0.00043 2.53861 R13 2.78596 -0.00126 0.00000 -0.00178 -0.00178 2.78418 R14 2.03906 0.00004 0.00000 -0.00008 -0.00008 2.03898 R15 2.04433 0.00036 0.00000 0.00128 0.00128 2.04561 R16 2.03983 0.00000 0.00000 0.00003 0.00003 2.03986 R17 2.03934 -0.00002 0.00000 -0.00011 -0.00011 2.03923 R18 2.05885 0.00000 0.00000 0.00002 0.00002 2.05886 R19 2.07024 0.00008 0.00000 0.00022 0.00022 2.07046 A1 2.04694 0.00003 0.00000 0.00174 0.00175 2.04869 A2 2.10458 -0.00001 0.00000 0.00045 0.00043 2.10500 A3 2.13164 -0.00003 0.00000 -0.00216 -0.00215 2.12949 A4 2.14328 -0.00007 0.00000 -0.00122 -0.00120 2.14208 A5 2.04116 0.00012 0.00000 0.00076 0.00073 2.04189 A6 2.09865 -0.00005 0.00000 0.00051 0.00052 2.09917 A7 2.04660 0.00007 0.00000 0.00060 0.00061 2.04721 A8 2.10797 -0.00015 0.00000 -0.00064 -0.00066 2.10731 A9 2.12861 0.00008 0.00000 0.00005 0.00006 2.12867 A10 2.44173 0.00019 0.00000 -0.01537 -0.01537 2.42636 A11 0.14577 0.00061 0.00000 0.02010 0.02010 0.16587 A12 2.14382 0.00079 0.00000 0.00318 0.00318 2.14700 A13 2.04620 -0.00020 0.00000 -0.00199 -0.00200 2.04420 A14 2.09311 -0.00059 0.00000 -0.00120 -0.00119 2.09192 A15 2.16186 0.00009 0.00000 0.00061 0.00061 2.16246 A16 2.14363 -0.00017 0.00000 -0.00133 -0.00134 2.14229 A17 1.97766 0.00008 0.00000 0.00076 0.00075 1.97841 A18 2.15854 -0.00003 0.00000 -0.00043 -0.00043 2.15811 A19 2.15303 0.00002 0.00000 0.00031 0.00031 2.15335 A20 1.97161 0.00001 0.00000 0.00011 0.00011 1.97173 A21 2.13036 0.00011 0.00000 0.00029 0.00027 2.13063 A22 2.03096 -0.00003 0.00000 -0.00003 -0.00003 2.03093 A23 2.12182 -0.00008 0.00000 -0.00019 -0.00019 2.12162 A24 2.16072 0.00061 0.00000 0.04210 0.04183 2.20255 A25 2.13031 0.00013 0.00000 0.00072 0.00069 2.13101 A26 2.12025 0.00071 0.00000 0.01868 0.01885 2.13910 A27 1.91921 -0.00076 0.00000 -0.04630 -0.04595 1.87326 A28 0.39700 -0.00038 0.00000 -0.00656 -0.00618 0.39082 A29 2.03229 -0.00083 0.00000 -0.01887 -0.01922 2.01306 D1 -0.02564 -0.00012 0.00000 -0.00866 -0.00872 -0.03436 D2 3.11942 -0.00014 0.00000 -0.01069 -0.01082 3.10861 D3 3.10846 -0.00006 0.00000 -0.00455 -0.00454 3.10391 D4 -0.02967 -0.00008 0.00000 -0.00658 -0.00664 -0.03631 D5 2.69744 -0.00015 0.00000 -0.02793 -0.02802 2.66942 D6 -0.00246 0.00006 0.00000 -0.00674 -0.00676 -0.00922 D7 -3.11539 -0.00038 0.00000 -0.02928 -0.02953 3.13826 D8 -0.45203 -0.00008 0.00000 -0.02360 -0.02363 -0.47565 D9 3.13126 0.00013 0.00000 -0.00241 -0.00237 3.12889 D10 0.01833 -0.00032 0.00000 -0.02495 -0.02514 -0.00681 D11 -0.14316 0.00012 0.00000 -0.00313 -0.00320 -0.14636 D12 3.00848 0.00008 0.00000 -0.00133 -0.00137 3.00712 D13 3.01301 0.00011 0.00000 -0.00716 -0.00728 3.00573 D14 -0.11854 0.00007 0.00000 -0.00536 -0.00545 -0.12399 D15 0.00062 -0.00003 0.00000 -0.00317 -0.00319 -0.00258 D16 -3.14064 0.00000 0.00000 -0.00228 -0.00231 3.14023 D17 3.12717 -0.00002 0.00000 0.00099 0.00102 3.12819 D18 -0.01409 0.00001 0.00000 0.00188 0.00190 -0.01218 D19 0.09314 -0.00008 0.00000 -0.00719 -0.00717 0.08597 D20 -3.05956 0.00000 0.00000 -0.00076 -0.00073 -3.06029 D21 -3.03428 -0.00009 0.00000 -0.01110 -0.01113 -3.04541 D22 0.09621 -0.00001 0.00000 -0.00466 -0.00469 0.09153 D23 -0.01864 0.00009 0.00000 0.01356 0.01360 -0.00504 D24 3.13463 0.00001 0.00000 0.00679 0.00682 3.14146 D25 3.12659 0.00007 0.00000 0.01143 0.01140 3.13799 D26 -0.00333 -0.00001 0.00000 0.00466 0.00463 0.00130 D27 -0.49342 0.00021 0.00000 0.08354 0.08354 -0.40988 D28 -1.50075 0.00005 0.00000 -0.01039 -0.01032 -1.51108 D29 1.24515 0.00001 0.00000 -0.02190 -0.02214 1.22301 D30 -3.10017 -0.00016 0.00000 0.04360 0.04376 -3.05641 D31 -0.00856 0.00005 0.00000 0.00136 0.00138 -0.00717 D32 -3.13982 -0.00020 0.00000 -0.00238 -0.00236 3.14101 D33 3.12273 0.00009 0.00000 -0.00048 -0.00050 3.12223 D34 -0.00853 -0.00015 0.00000 -0.00422 -0.00424 -0.01277 D35 0.07776 -0.00007 0.00000 0.01229 0.01237 0.09014 D36 -2.67627 -0.00017 0.00000 0.01222 0.01195 -2.66432 D37 -3.09113 0.00038 0.00000 0.03433 0.03418 -3.05695 D38 -3.05409 -0.00012 0.00000 0.01401 0.01412 -3.03997 D39 0.47506 -0.00022 0.00000 0.01393 0.01369 0.48875 D40 0.06020 0.00033 0.00000 0.03604 0.03593 0.09613 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.219674 0.001800 NO RMS Displacement 0.054295 0.001200 NO Predicted change in Energy=-1.252035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454215 -0.727841 1.706197 2 6 0 -1.785615 0.926971 0.992154 3 6 0 -0.212992 0.098637 2.705307 4 1 0 1.316741 -1.306050 2.030305 5 1 0 0.172814 0.061222 3.722484 6 16 0 2.462617 -1.405280 -3.152347 7 8 0 3.161774 -1.901753 -4.264698 8 8 0 1.355970 -1.747188 -2.354825 9 6 0 -1.172021 0.004300 -0.000059 10 6 0 -1.651450 -0.155994 -1.244691 11 1 0 -2.518261 0.360520 -1.626856 12 1 0 -1.201046 -0.828428 -1.963547 13 6 0 -2.763466 1.791026 0.672851 14 1 0 -3.177020 1.886213 -0.319680 15 1 0 -3.216743 2.463989 1.384288 16 6 0 -1.264089 0.871035 2.369312 17 1 0 -1.772530 1.493517 3.104853 18 6 0 0.005400 -0.765832 0.437278 19 1 0 0.483677 -1.372783 -0.339441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874908 0.000000 3 C 1.458236 2.468638 0.000000 4 H 1.087807 3.960903 2.183771 0.000000 5 H 2.183396 3.469822 1.088529 2.457940 0.000000 6 S 5.300760 6.376814 6.613075 5.308744 7.393045 7 O 6.660370 7.753246 7.998223 6.586810 8.751127 8 O 4.283004 5.312527 5.610138 4.407437 6.450107 9 C 2.468195 1.487382 2.871871 3.468910 3.958427 10 C 3.669956 2.488832 4.211470 4.567099 5.296031 11 H 4.596671 2.777922 4.914314 5.555135 5.995573 12 H 4.027037 3.487021 4.861471 4.745338 5.916918 13 C 4.214969 1.343405 3.674231 5.299307 4.573207 14 H 4.911550 2.139407 4.596894 5.992234 5.557973 15 H 4.875175 2.136427 4.045058 5.931527 4.767551 16 C 2.438995 1.473663 1.346958 3.393422 2.133439 17 H 3.442247 2.187383 2.130137 4.305325 2.493452 18 C 1.346489 2.526104 2.436997 2.132882 3.391846 19 H 2.145100 3.494524 3.452668 2.512796 4.318823 6 7 8 9 10 6 S 0.000000 7 O 1.404504 0.000000 8 O 1.406275 2.632951 0.000000 9 C 5.013425 6.371967 3.873419 0.000000 10 C 4.703766 5.944346 3.578949 1.343374 0.000000 11 H 5.500392 6.658745 4.470127 2.141430 1.078980 12 H 3.894666 5.047922 2.745095 2.132971 1.082491 13 C 7.222219 8.551285 6.217357 2.485537 2.950327 14 H 7.117825 8.372106 6.155601 2.768352 2.711755 15 H 8.234526 9.573725 7.254287 3.485308 4.028149 16 C 7.039792 8.443145 6.003105 2.524604 3.777016 17 H 8.092715 9.496604 7.077977 3.495548 4.653394 18 C 4.396842 5.775950 3.253143 1.473325 2.438457 19 H 3.439433 4.781177 2.227745 2.180108 2.618935 11 12 13 14 15 11 H 0.000000 12 H 1.806104 0.000000 13 C 2.719398 4.031537 0.000000 14 H 2.114335 3.738456 1.079447 0.000000 15 H 3.738910 5.109897 1.079112 1.799697 0.000000 16 C 4.219352 4.654656 2.443869 3.452617 2.705666 17 H 4.922283 5.604168 2.642934 3.722126 2.447020 18 C 3.449374 2.687637 3.776193 4.211190 4.659482 19 H 3.697757 2.402568 4.645251 4.901239 5.602246 16 17 18 19 16 C 0.000000 17 H 1.089503 0.000000 18 C 2.832611 3.921944 0.000000 19 H 3.927690 5.016902 1.095642 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 -1.393681 -1.851757 -0.241835 2 6 0 -2.775191 0.634880 0.174291 3 6 0 -2.805997 -1.832985 0.120742 4 1 0 -0.918446 -2.823991 -0.352456 5 1 0 -3.307043 -2.793542 0.226465 6 16 0 3.561443 -0.060696 0.338594 7 8 0 4.957583 0.083024 0.285989 8 8 0 2.453748 0.008682 -0.525007 9 6 0 -1.365118 0.615619 -0.298603 10 6 0 -0.683065 1.729626 -0.612362 11 1 0 -1.096607 2.724578 -0.555346 12 1 0 0.343372 1.710564 -0.955656 13 6 0 -3.423164 1.771121 0.480600 14 1 0 -2.976867 2.751537 0.411251 15 1 0 -4.446071 1.797310 0.823320 16 6 0 -3.452161 -0.666780 0.312405 17 1 0 -4.507001 -0.637161 0.583425 18 6 0 -0.719490 -0.701920 -0.432552 19 1 0 0.342124 -0.678627 -0.702486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1113509 0.3347938 0.2976312 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 307.8956524326 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010745 0.000223 0.004902 Ang= 1.35 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) = -0.149540097156E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9996 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 0.000184377 -0.000435328 -0.000923221 2 6 0.000036901 -0.000010430 -0.000126881 3 6 -0.000206059 0.000005586 0.000100783 4 1 0.000044588 0.000008974 0.000025347 5 1 0.000030470 0.000041293 -0.000008923 6 16 0.000460729 -0.000153099 -0.000667543 7 8 -0.000615429 0.000242919 0.000764545 8 8 -0.000074172 0.000024143 0.000018118 9 6 -0.000451979 0.000466986 0.000535139 10 6 -0.000063518 0.000168401 -0.000063340 11 1 0.000000854 -0.000006588 0.000016972 12 1 0.000150807 -0.000063871 -0.000026213 13 6 -0.000047970 0.000017300 0.000032594 14 1 -0.000014193 -0.000005985 0.000012121 15 1 0.000001588 0.000006926 -0.000003019 16 6 -0.000111615 -0.000085598 -0.000094328 17 1 0.000026254 0.000048899 -0.000027407 18 6 -0.000182322 0.000372672 -0.000449156 19 1 0.000830689 -0.000643203 0.000884413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923221 RMS 0.000322570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752348 RMS 0.000196893 Search for a saddle point. Step number 88 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 84 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00076 0.00048 0.00199 0.00411 0.00627 Eigenvalues --- 0.00944 0.01045 0.01676 0.01853 0.01907 Eigenvalues --- 0.01968 0.02074 0.02284 0.02485 0.02957 Eigenvalues --- 0.03321 0.04412 0.04472 0.07212 0.08038 Eigenvalues --- 0.08544 0.08621 0.10199 0.10618 0.10735 Eigenvalues --- 0.10837 0.11104 0.11336 0.14773 0.14940 Eigenvalues --- 0.15960 0.17609 0.20855 0.26137 0.26425 Eigenvalues --- 0.26885 0.26954 0.27183 0.27964 0.27966 Eigenvalues --- 0.28120 0.36944 0.37844 0.39024 0.43216 Eigenvalues --- 0.50187 0.54744 0.61412 0.69500 0.75368 Eigenvalues --- 0.76805 Eigenvectors required to have negative eigenvalues: D30 D28 R11 D29 D5 1 -0.61005 -0.46106 0.33943 -0.33443 0.18079 D8 A27 A28 A24 D12 1 0.17892 0.14676 -0.14439 -0.10086 -0.08866 RFO step: Lambda0=8.696506092D-05 Lambda=-1.26331085D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04054802 RMS(Int)= 0.01183557 Iteration 2 RMS(Cart)= 0.00670782 RMS(Int)= 0.00032783 Iteration 3 RMS(Cart)= 0.00021788 RMS(Int)= 0.00032031 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00032031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75567 0.00026 0.00000 0.00020 0.00022 2.75588 R2 2.05566 0.00004 0.00000 0.00001 0.00001 2.05567 R3 2.54450 -0.00074 0.00000 -0.00015 -0.00010 2.54440 R4 2.81074 -0.00020 0.00000 -0.00041 -0.00041 2.81033 R5 2.53867 0.00005 0.00000 -0.00004 -0.00004 2.53863 R6 2.78482 -0.00015 0.00000 0.00001 -0.00005 2.78477 R7 2.05702 0.00000 0.00000 0.00003 0.00003 2.05705 R8 2.54538 0.00007 0.00000 0.00032 0.00028 2.54566 R9 2.65413 -0.00075 0.00000 -0.00010 -0.00010 2.65402 R10 2.65747 0.00006 0.00000 0.00067 0.00067 2.65814 R11 10.91496 -0.00024 0.00000 0.03570 0.03570 10.95067 R12 2.53861 0.00002 0.00000 0.00003 0.00003 2.53864 R13 2.78418 0.00051 0.00000 0.00021 0.00024 2.78442 R14 2.03898 -0.00001 0.00000 -0.00026 -0.00026 2.03871 R15 2.04561 0.00012 0.00000 0.00046 0.00046 2.04607 R16 2.03986 -0.00001 0.00000 -0.00011 -0.00011 2.03974 R17 2.03923 0.00000 0.00000 -0.00004 -0.00004 2.03919 R18 2.05886 0.00000 0.00000 -0.00003 -0.00003 2.05883 R19 2.07046 0.00009 0.00000 -0.00005 -0.00005 2.07041 A1 2.04869 0.00003 0.00000 0.00010 0.00005 2.04874 A2 2.10500 -0.00010 0.00000 -0.00038 -0.00029 2.10471 A3 2.12949 0.00007 0.00000 0.00028 0.00023 2.12972 A4 2.14208 0.00015 0.00000 0.00030 0.00030 2.14238 A5 2.04189 -0.00018 0.00000 -0.00086 -0.00086 2.04103 A6 2.09917 0.00003 0.00000 0.00054 0.00054 2.09971 A7 2.04721 -0.00005 0.00000 0.00002 0.00002 2.04723 A8 2.10731 0.00010 0.00000 0.00008 0.00009 2.10740 A9 2.12867 -0.00006 0.00000 -0.00011 -0.00011 2.12856 A10 2.42636 0.00005 0.00000 -0.00718 -0.00718 2.41918 A11 0.16587 0.00046 0.00000 0.03872 0.03872 0.20458 A12 2.14700 0.00003 0.00000 0.00072 0.00070 2.14770 A13 2.04420 0.00017 0.00000 -0.00013 -0.00008 2.04412 A14 2.09192 -0.00019 0.00000 -0.00060 -0.00062 2.09130 A15 2.16246 0.00005 0.00000 0.00046 0.00046 2.16292 A16 2.14229 -0.00013 0.00000 -0.00157 -0.00157 2.14072 A17 1.97841 0.00008 0.00000 0.00112 0.00112 1.97953 A18 2.15811 0.00001 0.00000 0.00000 0.00000 2.15811 A19 2.15335 0.00000 0.00000 -0.00005 -0.00005 2.15330 A20 1.97173 -0.00001 0.00000 0.00005 0.00005 1.97178 A21 2.13063 0.00002 0.00000 -0.00029 -0.00036 2.13027 A22 2.03093 -0.00003 0.00000 0.00015 0.00018 2.03111 A23 2.12162 0.00001 0.00000 0.00014 0.00018 2.12180 A24 2.20255 -0.00013 0.00000 0.03378 0.03259 2.23514 A25 2.13101 -0.00001 0.00000 -0.00032 -0.00052 2.13049 A26 2.13910 -0.00054 0.00000 0.00145 0.00282 2.14192 A27 1.87326 0.00012 0.00000 -0.01870 -0.01808 1.85517 A28 0.39082 0.00026 0.00000 -0.02873 -0.02775 0.36308 A29 2.01306 0.00055 0.00000 -0.00113 -0.00231 2.01075 D1 -0.03436 0.00004 0.00000 -0.00614 -0.00604 -0.04040 D2 3.10861 0.00002 0.00000 -0.00622 -0.00602 3.10259 D3 3.10391 0.00001 0.00000 -0.00717 -0.00718 3.09673 D4 -0.03631 -0.00001 0.00000 -0.00726 -0.00716 -0.04347 D5 2.66942 0.00002 0.00000 0.03893 0.03956 2.70898 D6 -0.00922 0.00004 0.00000 0.00135 0.00136 -0.00786 D7 3.13826 0.00016 0.00000 0.00276 0.00272 3.14097 D8 -0.47565 -0.00002 0.00000 0.03784 0.03837 -0.43728 D9 3.12889 0.00001 0.00000 0.00027 0.00016 3.12906 D10 -0.00681 0.00012 0.00000 0.00167 0.00152 -0.00529 D11 -0.14636 0.00005 0.00000 -0.02078 -0.02068 -0.16704 D12 3.00712 0.00001 0.00000 -0.02031 -0.02026 2.98685 D13 3.00573 0.00005 0.00000 -0.01884 -0.01865 2.98707 D14 -0.12399 0.00001 0.00000 -0.01836 -0.01824 -0.14222 D15 -0.00258 0.00001 0.00000 -0.00023 -0.00019 -0.00277 D16 3.14023 0.00001 0.00000 0.00022 0.00026 3.14050 D17 3.12819 0.00001 0.00000 -0.00225 -0.00229 3.12590 D18 -0.01218 0.00001 0.00000 -0.00180 -0.00184 -0.01402 D19 0.08597 0.00001 0.00000 0.01348 0.01343 0.09940 D20 -3.06029 -0.00004 0.00000 0.01293 0.01287 -3.04741 D21 -3.04541 0.00001 0.00000 0.01538 0.01541 -3.03000 D22 0.09153 -0.00004 0.00000 0.01482 0.01485 0.10637 D23 -0.00504 -0.00002 0.00000 -0.00065 -0.00072 -0.00576 D24 3.14146 0.00003 0.00000 -0.00006 -0.00013 3.14133 D25 3.13799 -0.00004 0.00000 -0.00074 -0.00070 3.13729 D26 0.00130 0.00001 0.00000 -0.00015 -0.00011 0.00119 D27 -0.40988 -0.00008 0.00000 -0.13584 -0.13584 -0.54572 D28 -1.51108 -0.00028 0.00000 -0.24329 -0.24381 -1.75489 D29 1.22301 -0.00032 0.00000 -0.20836 -0.20868 1.01434 D30 -3.05641 0.00065 0.00000 -0.14182 -0.14098 3.08580 D31 -0.00717 -0.00003 0.00000 -0.00211 -0.00214 -0.00932 D32 3.14101 -0.00006 0.00000 -0.00299 -0.00303 3.13799 D33 3.12223 0.00001 0.00000 -0.00260 -0.00257 3.11966 D34 -0.01277 -0.00002 0.00000 -0.00348 -0.00345 -0.01622 D35 0.09014 -0.00003 0.00000 0.01160 0.01149 0.10162 D36 -2.66432 0.00005 0.00000 -0.03154 -0.03083 -2.69515 D37 -3.05695 -0.00014 0.00000 0.01030 0.01024 -3.04670 D38 -3.03997 -0.00006 0.00000 0.01206 0.01188 -3.02809 D39 0.48875 0.00001 0.00000 -0.03109 -0.03044 0.45832 D40 0.09613 -0.00017 0.00000 0.01075 0.01063 0.10677 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.146655 0.001800 NO RMS Displacement 0.044763 0.001200 NO Predicted change in Energy=-1.903745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460668 -0.713945 1.736382 2 6 0 -1.782571 0.922978 0.992996 3 6 0 -0.237532 0.093275 2.730211 4 1 0 1.326480 -1.281107 2.071102 5 1 0 0.127000 0.048857 3.754940 6 16 0 2.398856 -1.388857 -3.229953 7 8 0 3.108554 -1.953400 -4.302379 8 8 0 1.317895 -1.715627 -2.391294 9 6 0 -1.147623 0.006615 0.008729 10 6 0 -1.611385 -0.161775 -1.240779 11 1 0 -2.481200 0.341581 -1.633145 12 1 0 -1.141989 -0.828361 -1.953270 13 6 0 -2.751421 1.791104 0.657786 14 1 0 -3.141740 1.894532 -0.343227 15 1 0 -3.219664 2.459676 1.363618 16 6 0 -1.290598 0.857120 2.380522 17 1 0 -1.822104 1.465103 3.111847 18 6 0 0.034186 -0.749008 0.459755 19 1 0 0.532165 -1.342481 -0.314955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874763 0.000000 3 C 1.458351 2.468495 0.000000 4 H 1.087814 3.960618 2.183915 0.000000 5 H 2.183525 3.469710 1.088543 2.458225 0.000000 6 S 5.373692 6.376693 6.683624 5.409509 7.484457 7 O 6.709261 7.761292 8.052485 6.651994 8.821513 8 O 4.333118 5.294199 5.649894 4.483509 6.504447 9 C 2.467913 1.487165 2.870930 3.468832 3.957341 10 C 3.669031 2.489125 4.209666 4.566455 5.293729 11 H 4.595915 2.778978 4.912696 5.554546 5.993318 12 H 4.024317 3.486834 4.858235 4.742771 5.912995 13 C 4.213806 1.343383 3.673854 5.297661 4.573083 14 H 4.909814 2.139334 4.596191 5.989879 5.557531 15 H 4.873979 2.136361 4.044817 5.929706 4.767665 16 C 2.439282 1.473636 1.347104 3.393649 2.133518 17 H 3.442558 2.187463 2.130357 4.305624 2.493657 18 C 1.346437 2.525963 2.436851 2.132977 3.391674 19 H 2.146660 3.492999 3.453530 2.515545 4.320188 6 7 8 9 10 6 S 0.000000 7 O 1.404449 0.000000 8 O 1.406629 2.629685 0.000000 9 C 5.001393 6.367289 3.847728 0.000000 10 C 4.641614 5.904332 3.509818 1.343392 0.000000 11 H 5.418410 6.605838 4.386345 2.141584 1.078840 12 H 3.805478 4.985092 2.651441 2.132289 1.082734 13 C 7.193888 8.541889 6.176843 2.485526 2.952621 14 H 7.057765 8.339523 6.092305 2.768502 2.715877 15 H 8.214614 9.572101 7.219554 3.485195 4.030068 16 C 7.080531 8.480137 6.016102 2.523727 3.775562 17 H 8.135111 9.537730 7.089513 3.494488 4.651504 18 C 4.428885 5.794844 3.272727 1.473453 2.438148 19 H 3.461778 4.786498 2.251176 2.178651 2.616491 11 12 13 14 15 11 H 0.000000 12 H 1.806856 0.000000 13 C 2.724427 4.033544 0.000000 14 H 2.124114 3.742378 1.079386 0.000000 15 H 3.743293 5.111718 1.079091 1.799661 0.000000 16 C 4.218156 4.652384 2.444207 3.452790 2.706211 17 H 4.920535 5.601601 2.644300 3.723357 2.449215 18 C 3.449172 2.685586 3.775049 4.209465 4.658344 19 H 3.695140 2.398163 4.641930 4.896594 5.599127 16 17 18 19 16 C 0.000000 17 H 1.089485 0.000000 18 C 2.832675 3.921950 0.000000 19 H 3.927633 5.016780 1.095613 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 -1.448240 -1.870518 -0.208570 2 6 0 -2.764064 0.658537 0.161232 3 6 0 -2.868342 -1.807362 0.117172 4 1 0 -0.998528 -2.857086 -0.296787 5 1 0 -3.400761 -2.751845 0.214166 6 16 0 3.572138 -0.035403 0.343444 7 8 0 4.971205 0.028209 0.238358 8 8 0 2.447621 0.003742 -0.500675 9 6 0 -1.348771 0.594014 -0.290919 10 6 0 -0.632013 1.683648 -0.612881 11 1 0 -1.018887 2.690198 -0.580002 12 1 0 0.399242 1.629406 -0.938276 13 6 0 -3.378829 1.814453 0.462228 14 1 0 -2.899573 2.779809 0.403283 15 1 0 -4.405204 1.873080 0.790186 16 6 0 -3.483892 -0.621184 0.286791 17 1 0 -4.544002 -0.558328 0.530088 18 6 0 -0.737145 -0.742461 -0.394911 19 1 0 0.330665 -0.749156 -0.640076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1334426 0.3335437 0.2963798 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 307.9139472560 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006488 -0.000010 0.004104 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149861595918E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9996 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 0.000196149 -0.000544106 -0.000924679 2 6 -0.000002576 0.000020898 -0.000087661 3 6 -0.000282095 0.000132715 0.000039710 4 1 0.000036523 0.000014718 0.000028511 5 1 0.000040141 0.000043962 -0.000028250 6 16 0.000174430 -0.000294818 -0.000432957 7 8 -0.000273380 0.000247474 0.000394151 8 8 -0.000200994 0.000206321 0.000244238 9 6 -0.000512050 0.000462260 0.000374335 10 6 -0.000031197 0.000298490 0.000054325 11 1 -0.000001562 -0.000009412 0.000021996 12 1 0.000156800 -0.000176850 -0.000110270 13 6 -0.000031443 -0.000035659 0.000021427 14 1 -0.000014651 -0.000015602 0.000007907 15 1 0.000004131 0.000010991 0.000001103 16 6 -0.000006474 -0.000202412 0.000008572 17 1 0.000043979 0.000051010 -0.000035306 18 6 -0.000215134 0.000433091 -0.000667349 19 1 0.000919403 -0.000643070 0.001090198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090198 RMS 0.000324344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767052 RMS 0.000216555 Search for a saddle point. Step number 89 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 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00022 0.00090 0.00395 0.00612 Eigenvalues --- 0.00947 0.01044 0.01677 0.01856 0.01905 Eigenvalues --- 0.01971 0.02080 0.02284 0.02485 0.02966 Eigenvalues --- 0.03300 0.04412 0.04471 0.07204 0.08064 Eigenvalues --- 0.08544 0.08621 0.10198 0.10615 0.10733 Eigenvalues --- 0.10837 0.11095 0.11269 0.14764 0.14942 Eigenvalues --- 0.15969 0.17605 0.20723 0.26137 0.26424 Eigenvalues --- 0.26885 0.26954 0.27179 0.27963 0.27966 Eigenvalues --- 0.28120 0.36938 0.37840 0.39026 0.43204 Eigenvalues --- 0.50184 0.54736 0.61397 0.69496 0.75369 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: D28 D27 D29 A24 A27 1 -0.53086 -0.52401 -0.50870 0.24583 -0.22749 A11 R11 D40 D13 D11 1 0.12350 -0.09840 0.07402 -0.07344 -0.07297 RFO step: Lambda0=3.366675572D-04 Lambda=-3.18826585D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06587870 RMS(Int)= 0.07685581 Iteration 2 RMS(Cart)= 0.03991153 RMS(Int)= 0.03865818 Iteration 3 RMS(Cart)= 0.03974617 RMS(Int)= 0.00719382 Iteration 4 RMS(Cart)= 0.01353593 RMS(Int)= 0.00281674 Iteration 5 RMS(Cart)= 0.00039073 RMS(Int)= 0.00278570 Iteration 6 RMS(Cart)= 0.00000508 RMS(Int)= 0.00278570 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.00278570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75588 0.00023 0.00000 -0.00151 -0.00119 2.75470 R2 2.05567 0.00003 0.00000 0.00026 0.00026 2.05593 R3 2.54440 -0.00077 0.00000 0.00025 0.00069 2.54509 R4 2.81033 -0.00016 0.00000 0.00013 -0.00016 2.81017 R5 2.53863 0.00000 0.00000 0.00064 0.00064 2.53926 R6 2.78477 -0.00009 0.00000 0.00003 -0.00042 2.78434 R7 2.05705 -0.00001 0.00000 0.00016 0.00016 2.05721 R8 2.54566 -0.00008 0.00000 0.00085 0.00073 2.54639 R9 2.65402 -0.00017 0.00000 -0.00071 -0.00071 2.65331 R10 2.65814 0.00025 0.00000 0.00032 0.00032 2.65846 R11 10.95067 -0.00036 0.00000 -0.18726 -0.18726 10.76341 R12 2.53864 -0.00003 0.00000 0.00070 0.00070 2.53934 R13 2.78442 0.00052 0.00000 -0.00031 -0.00017 2.78425 R14 2.03871 -0.00001 0.00000 0.00051 0.00051 2.03923 R15 2.04607 0.00025 0.00000 -0.00168 -0.00168 2.04439 R16 2.03974 0.00000 0.00000 0.00031 0.00031 2.04005 R17 2.03919 0.00001 0.00000 0.00001 0.00001 2.03920 R18 2.05883 -0.00002 0.00000 0.00046 0.00046 2.05929 R19 2.07041 0.00000 0.00000 0.00102 0.00102 2.07143 A1 2.04874 0.00002 0.00000 -0.00021 -0.00042 2.04832 A2 2.10471 -0.00010 0.00000 0.00092 0.00131 2.10603 A3 2.12972 0.00008 0.00000 -0.00071 -0.00090 2.12882 A4 2.14238 0.00010 0.00000 0.00038 0.00093 2.14331 A5 2.04103 -0.00016 0.00000 0.00313 0.00199 2.04301 A6 2.09971 0.00006 0.00000 -0.00340 -0.00285 2.09686 A7 2.04723 -0.00007 0.00000 0.00055 0.00065 2.04788 A8 2.10740 0.00012 0.00000 -0.00012 -0.00031 2.10708 A9 2.12856 -0.00005 0.00000 -0.00043 -0.00034 2.12822 A10 2.41918 0.00073 0.00000 -0.00875 -0.00875 2.41043 A11 0.20458 0.00064 0.00000 -0.11189 -0.11189 0.09269 A12 2.14770 0.00005 0.00000 -0.00226 -0.00196 2.14575 A13 2.04412 0.00008 0.00000 0.00358 0.00294 2.04706 A14 2.09130 -0.00013 0.00000 -0.00122 -0.00093 2.09037 A15 2.16292 0.00003 0.00000 -0.00048 -0.00048 2.16244 A16 2.14072 -0.00009 0.00000 0.00216 0.00216 2.14288 A17 1.97953 0.00006 0.00000 -0.00169 -0.00169 1.97785 A18 2.15811 0.00000 0.00000 0.00029 0.00028 2.15839 A19 2.15330 0.00000 0.00000 0.00021 0.00020 2.15350 A20 1.97178 0.00000 0.00000 -0.00049 -0.00049 1.97129 A21 2.13027 0.00003 0.00000 0.00258 0.00161 2.13188 A22 2.03111 -0.00003 0.00000 -0.00085 -0.00037 2.03073 A23 2.12180 0.00000 0.00000 -0.00170 -0.00123 2.12057 A24 2.23514 -0.00020 0.00000 -0.10247 -0.11073 2.12441 A25 2.13049 0.00003 0.00000 0.00219 0.00025 2.13075 A26 2.14192 -0.00064 0.00000 -0.02163 -0.00953 2.13239 A27 1.85517 0.00015 0.00000 0.06452 0.06968 1.92486 A28 0.36308 0.00036 0.00000 0.07613 0.08341 0.44649 A29 2.01075 0.00061 0.00000 0.01942 0.00926 2.02002 D1 -0.04040 0.00005 0.00000 0.03269 0.03352 -0.00688 D2 3.10259 0.00004 0.00000 0.03269 0.03442 3.13701 D3 3.09673 0.00003 0.00000 0.03170 0.03170 3.12843 D4 -0.04347 0.00003 0.00000 0.03171 0.03261 -0.01086 D5 2.70898 -0.00002 0.00000 -0.09482 -0.08813 2.62086 D6 -0.00786 0.00001 0.00000 0.00595 0.00571 -0.00215 D7 3.14097 0.00017 0.00000 0.00916 0.00775 -3.13446 D8 -0.43728 -0.00003 0.00000 -0.09585 -0.09003 -0.52731 D9 3.12906 0.00000 0.00000 0.00491 0.00381 3.13287 D10 -0.00529 0.00016 0.00000 0.00813 0.00585 0.00055 D11 -0.16704 0.00006 0.00000 0.12344 0.12430 -0.04273 D12 2.98685 0.00004 0.00000 0.11448 0.11482 3.10167 D13 2.98707 0.00006 0.00000 0.11336 0.11490 3.10197 D14 -0.14222 0.00004 0.00000 0.10441 0.10541 -0.03681 D15 -0.00277 0.00002 0.00000 0.00212 0.00248 -0.00028 D16 3.14050 0.00001 0.00000 -0.00058 -0.00021 3.14028 D17 3.12590 0.00002 0.00000 0.01257 0.01220 3.13810 D18 -0.01402 0.00001 0.00000 0.00987 0.00950 -0.00452 D19 0.09940 0.00000 0.00000 -0.07297 -0.07342 0.02598 D20 -3.04741 -0.00005 0.00000 -0.06583 -0.06626 -3.11367 D21 -3.03000 0.00000 0.00000 -0.08281 -0.08259 -3.11259 D22 0.10637 -0.00005 0.00000 -0.07567 -0.07543 0.03095 D23 -0.00576 -0.00004 0.00000 0.00435 0.00381 -0.00194 D24 3.14133 0.00002 0.00000 -0.00316 -0.00372 3.13761 D25 3.13729 -0.00004 0.00000 0.00436 0.00476 -3.14113 D26 0.00119 0.00001 0.00000 -0.00315 -0.00277 -0.00158 D27 -0.54572 -0.00010 0.00000 0.46780 0.46780 -0.07792 D28 -1.75489 -0.00029 0.00000 0.63789 0.63225 -1.12264 D29 1.01434 -0.00032 0.00000 0.54404 0.54040 1.55473 D30 3.08580 0.00070 0.00000 0.33523 0.34452 -2.85286 D31 -0.00932 -0.00002 0.00000 0.00446 0.00420 -0.00512 D32 3.13799 -0.00001 0.00000 0.00421 0.00395 -3.14125 D33 3.11966 0.00000 0.00000 0.01368 0.01394 3.13360 D34 -0.01622 0.00002 0.00000 0.01343 0.01369 -0.00253 D35 0.10162 -0.00003 0.00000 -0.07460 -0.07538 0.02625 D36 -2.69515 0.00007 0.00000 0.04101 0.04601 -2.64914 D37 -3.04670 -0.00018 0.00000 -0.07774 -0.07736 -3.12406 D38 -3.02809 -0.00005 0.00000 -0.08324 -0.08454 -3.11263 D39 0.45832 0.00005 0.00000 0.03237 0.03685 0.49516 D40 0.10677 -0.00020 0.00000 -0.08639 -0.08652 0.02024 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.445672 0.001800 NO RMS Displacement 0.148683 0.001200 NO Predicted change in Energy= 1.056295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454018 -0.736285 1.631241 2 6 0 -1.803418 0.929584 0.997108 3 6 0 -0.151538 0.119040 2.644491 4 1 0 1.308621 -1.338953 1.931386 5 1 0 0.284137 0.097854 3.641911 6 16 0 2.529867 -1.481523 -2.994114 7 8 0 3.278721 -1.857202 -4.120836 8 8 0 1.401511 -1.936046 -2.287501 9 6 0 -1.204524 0.033038 -0.027066 10 6 0 -1.680247 -0.065574 -1.279927 11 1 0 -2.531403 0.487734 -1.645806 12 1 0 -1.242633 -0.718975 -2.022856 13 6 0 -2.837672 1.746222 0.734422 14 1 0 -3.313373 1.817605 -0.232036 15 1 0 -3.280206 2.399588 1.470444 16 6 0 -1.209753 0.897733 2.345251 17 1 0 -1.674486 1.539080 3.093718 18 6 0 -0.040664 -0.773945 0.379143 19 1 0 0.391016 -1.412696 -0.400087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.876328 0.000000 3 C 1.457722 2.469729 0.000000 4 H 1.087954 3.962818 2.183192 0.000000 5 H 2.183447 3.470539 1.088626 2.457617 0.000000 6 S 5.124299 6.365583 6.445588 5.076644 7.181543 7 O 6.505520 7.732249 7.838486 6.385865 8.546931 8 O 4.206389 5.410366 5.564161 4.261943 6.367354 9 C 2.468320 1.487078 2.872872 3.468976 3.960013 10 C 3.671491 2.488052 4.215697 4.568081 5.301887 11 H 4.598913 2.776723 4.919994 5.556876 6.003267 12 H 4.028815 3.486031 4.865891 4.746505 5.923498 13 C 4.219283 1.343720 3.675786 5.304977 4.573434 14 H 4.918068 2.139939 4.599645 6.000591 5.559414 15 H 4.878933 2.136788 4.045721 5.936877 4.766319 16 C 2.438844 1.473412 1.347489 3.393562 2.133738 17 H 3.441897 2.187209 2.130185 4.304999 2.492759 18 C 1.346803 2.528081 2.437523 2.132900 3.392814 19 H 2.141914 3.500567 3.451092 2.506632 4.316356 6 7 8 9 10 6 S 0.000000 7 O 1.404073 0.000000 8 O 1.406798 2.625120 0.000000 9 C 5.004293 6.358573 3.972188 0.000000 10 C 4.761136 5.989329 3.743141 1.343763 0.000000 11 H 5.595745 6.736619 4.664149 2.141885 1.079111 12 H 3.969456 5.112702 2.922806 2.133109 1.081842 13 C 7.289088 8.600492 6.376659 2.486370 2.946157 14 H 7.256499 8.490152 6.367493 2.770187 2.703986 15 H 8.291698 9.612607 7.405292 3.485907 4.025101 16 C 6.939340 8.339446 6.025894 2.524998 3.780376 17 H 7.991391 9.387161 7.106038 3.496901 4.658725 18 C 4.299670 5.695751 3.246742 1.473363 2.437732 19 H 3.362796 4.730793 2.203935 2.185187 2.622783 11 12 13 14 15 11 H 0.000000 12 H 1.805336 0.000000 13 C 2.709812 4.027894 0.000000 14 H 2.092554 3.732190 1.079550 0.000000 15 H 3.731877 5.106886 1.079098 1.799511 0.000000 16 C 4.224144 4.657810 2.442299 3.451636 2.703264 17 H 4.929779 5.609335 2.638596 3.718086 2.440048 18 C 3.449062 2.686513 3.781629 4.219040 4.664428 19 H 3.701889 2.404878 4.657285 4.917884 5.613401 16 17 18 19 16 C 0.000000 17 H 1.089727 0.000000 18 C 2.833171 3.922802 0.000000 19 H 3.929049 5.018561 1.096152 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 -1.263505 -1.805370 -0.282758 2 6 0 -2.809450 0.575930 0.178463 3 6 0 -2.659974 -1.888733 0.126973 4 1 0 -0.730783 -2.741442 -0.436444 5 1 0 -3.086949 -2.882799 0.247936 6 16 0 3.521522 -0.072465 0.316406 7 8 0 4.907057 0.137388 0.404019 8 8 0 2.507544 0.020794 -0.654280 9 6 0 -1.394093 0.659461 -0.270078 10 6 0 -0.767837 1.826056 -0.499331 11 1 0 -1.234041 2.792345 -0.383481 12 1 0 0.261920 1.883724 -0.825915 13 6 0 -3.557065 1.662553 0.435181 14 1 0 -3.194774 2.674840 0.337977 15 1 0 -4.584956 1.612941 0.759882 16 6 0 -3.382456 -0.771688 0.341348 17 1 0 -4.428132 -0.819319 0.644328 18 6 0 -0.671909 -0.609574 -0.467054 19 1 0 0.374282 -0.518111 -0.781171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0915129 0.3381275 0.3004596 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 307.9092272851 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.019838 0.001038 -0.013771 Ang= -2.77 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) = -0.148558361745E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9996 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 0.000034518 -0.000542008 -0.001035423 2 6 -0.000028198 0.000135861 0.000089088 3 6 -0.000660217 0.000654756 0.000002786 4 1 0.000062704 0.000011864 -0.000008477 5 1 -0.000010647 0.000009289 -0.000055558 6 16 -0.000129852 -0.000339444 -0.000213669 7 8 0.000366409 0.000123447 -0.000295295 8 8 -0.000259186 0.000429225 0.000488825 9 6 -0.000133953 0.000273089 -0.000189372 10 6 0.000165196 0.000106659 0.000048591 11 1 -0.000011331 -0.000030563 0.000023729 12 1 -0.000136083 -0.000080788 -0.000028680 13 6 0.000110954 -0.000118932 -0.000068536 14 1 -0.000012458 -0.000030971 -0.000009728 15 1 0.000007799 0.000026872 0.000032759 16 6 0.000358944 -0.000487850 0.000261517 17 1 0.000089067 0.000043672 -0.000069481 18 6 -0.000373166 0.000043909 0.000441899 19 1 0.000559503 -0.000228087 0.000585024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035423 RMS 0.000293074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001636549 RMS 0.000281316 Search for a saddle point. Step number 90 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 83 85 86 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00026 0.00012 0.00071 0.00446 0.00526 Eigenvalues --- 0.00942 0.01090 0.01674 0.01851 0.01933 Eigenvalues --- 0.01963 0.02067 0.02293 0.02498 0.02948 Eigenvalues --- 0.03408 0.04413 0.04472 0.07543 0.08150 Eigenvalues --- 0.08545 0.08623 0.10200 0.10622 0.10736 Eigenvalues --- 0.10837 0.11112 0.11406 0.14801 0.14912 Eigenvalues --- 0.15883 0.17606 0.21070 0.26128 0.26427 Eigenvalues --- 0.26884 0.26954 0.27181 0.27965 0.27969 Eigenvalues --- 0.28121 0.36940 0.37837 0.39025 0.43256 Eigenvalues --- 0.50177 0.54755 0.61415 0.69568 0.75364 Eigenvalues --- 0.76810 Eigenvectors required to have negative eigenvalues: D27 D29 D28 A27 A24 1 0.61001 0.25958 0.25521 0.22420 -0.22284 D39 D11 D36 D12 D30 1 0.20360 -0.19764 0.19209 -0.18576 -0.18410 RFO step: Lambda0=1.899281966D-04 Lambda=-1.81305637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17745813 RMS(Int)= 0.01400516 Iteration 2 RMS(Cart)= 0.02025214 RMS(Int)= 0.00111231 Iteration 3 RMS(Cart)= 0.00072809 RMS(Int)= 0.00091318 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00091318 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75470 0.00037 0.00000 0.00069 0.00153 2.75622 R2 2.05593 0.00004 0.00000 0.00034 0.00034 2.05628 R3 2.54509 -0.00086 0.00000 -0.00021 0.00011 2.54520 R4 2.81017 -0.00005 0.00000 0.00115 0.00034 2.81051 R5 2.53926 -0.00015 0.00000 -0.00079 -0.00079 2.53847 R6 2.78434 -0.00003 0.00000 0.00017 -0.00012 2.78423 R7 2.05721 -0.00006 0.00000 -0.00007 -0.00007 2.05714 R8 2.54639 -0.00064 0.00000 -0.00099 -0.00046 2.54593 R9 2.65331 0.00045 0.00000 0.00090 0.00090 2.65421 R10 2.65846 0.00031 0.00000 -0.00011 -0.00011 2.65835 R11 10.76341 -0.00004 0.00000 -0.00455 -0.00455 10.75886 R12 2.53934 -0.00005 0.00000 -0.00081 -0.00081 2.53853 R13 2.78425 0.00020 0.00000 0.00035 -0.00015 2.78410 R14 2.03923 -0.00001 0.00000 0.00038 0.00038 2.03961 R15 2.04439 0.00001 0.00000 -0.00195 -0.00195 2.04244 R16 2.04005 0.00001 0.00000 -0.00020 -0.00020 2.03985 R17 2.03920 0.00004 0.00000 0.00019 0.00019 2.03939 R18 2.05929 -0.00006 0.00000 -0.00046 -0.00046 2.05882 R19 2.07143 -0.00006 0.00000 0.00008 0.00008 2.07150 A1 2.04832 0.00005 0.00000 -0.00039 0.00007 2.04839 A2 2.10603 -0.00009 0.00000 0.00156 0.00062 2.10665 A3 2.12882 0.00004 0.00000 -0.00114 -0.00068 2.12814 A4 2.14331 -0.00009 0.00000 -0.00160 -0.00001 2.14330 A5 2.04301 -0.00002 0.00000 -0.00060 -0.00386 2.03915 A6 2.09686 0.00011 0.00000 0.00217 0.00376 2.10062 A7 2.04788 -0.00006 0.00000 -0.00019 0.00015 2.04802 A8 2.10708 0.00011 0.00000 -0.00028 -0.00096 2.10612 A9 2.12822 -0.00005 0.00000 0.00047 0.00081 2.12903 A10 2.41043 0.00164 0.00000 -0.00263 -0.00263 2.40780 A11 0.09269 0.00134 0.00000 0.00697 0.00697 0.09966 A12 2.14575 -0.00002 0.00000 -0.00332 -0.00157 2.14418 A13 2.04706 -0.00013 0.00000 -0.00153 -0.00512 2.04194 A14 2.09037 0.00016 0.00000 0.00481 0.00655 2.09692 A15 2.16244 -0.00007 0.00000 -0.00150 -0.00150 2.16095 A16 2.14288 0.00013 0.00000 0.00334 0.00334 2.14622 A17 1.97785 -0.00005 0.00000 -0.00185 -0.00185 1.97599 A18 2.15839 -0.00001 0.00000 0.00012 0.00012 2.15851 A19 2.15350 -0.00001 0.00000 -0.00042 -0.00042 2.15308 A20 1.97129 0.00002 0.00000 0.00030 0.00030 1.97159 A21 2.13188 -0.00001 0.00000 -0.00173 -0.00356 2.12833 A22 2.03073 0.00000 0.00000 0.00034 0.00122 2.03195 A23 2.12057 0.00001 0.00000 0.00141 0.00230 2.12287 A24 2.12441 -0.00014 0.00000 -0.05953 -0.05987 2.06454 A25 2.13075 0.00015 0.00000 -0.00261 -0.00450 2.12625 A26 2.13239 -0.00039 0.00000 -0.00121 0.00160 2.13399 A27 1.92486 -0.00006 0.00000 0.04712 0.04886 1.97372 A28 0.44649 0.00015 0.00000 0.02901 0.03091 0.47740 A29 2.02002 0.00025 0.00000 0.00381 0.00290 2.02291 D1 -0.00688 -0.00002 0.00000 -0.04848 -0.04834 -0.05522 D2 3.13701 -0.00004 0.00000 -0.05386 -0.05353 3.08348 D3 3.12843 0.00003 0.00000 -0.04342 -0.04338 3.08505 D4 -0.01086 0.00001 0.00000 -0.04880 -0.04857 -0.05943 D5 2.62086 -0.00013 0.00000 -0.04195 -0.04052 2.58034 D6 -0.00215 0.00001 0.00000 -0.01978 -0.01989 -0.02204 D7 -3.13446 -0.00003 0.00000 -0.01885 -0.01944 3.12928 D8 -0.52731 -0.00007 0.00000 -0.03666 -0.03533 -0.56264 D9 3.13287 0.00007 0.00000 -0.01449 -0.01469 3.11817 D10 0.00055 0.00002 0.00000 -0.01356 -0.01424 -0.01369 D11 -0.04273 0.00000 0.00000 -0.20076 -0.20064 -0.24337 D12 3.10167 0.00001 0.00000 -0.18499 -0.18494 2.91673 D13 3.10197 0.00000 0.00000 -0.18760 -0.18732 2.91465 D14 -0.03681 0.00001 0.00000 -0.17183 -0.17162 -0.20843 D15 -0.00028 0.00002 0.00000 -0.00525 -0.00513 -0.00542 D16 3.14028 0.00001 0.00000 -0.00120 -0.00109 3.13919 D17 3.13810 0.00002 0.00000 -0.01880 -0.01892 3.11918 D18 -0.00452 0.00001 0.00000 -0.01476 -0.01487 -0.01939 D19 0.02598 0.00002 0.00000 0.11369 0.11345 0.13943 D20 -3.11367 -0.00006 0.00000 0.10249 0.10233 -3.01134 D21 -3.11259 0.00002 0.00000 0.12649 0.12643 -2.98616 D22 0.03095 -0.00005 0.00000 0.11528 0.11531 0.14625 D23 -0.00194 -0.00003 0.00000 -0.00215 -0.00223 -0.00417 D24 3.13761 0.00005 0.00000 0.00963 0.00947 -3.13611 D25 -3.14113 -0.00005 0.00000 -0.00778 -0.00765 3.13440 D26 -0.00158 0.00003 0.00000 0.00400 0.00404 0.00246 D27 -0.07792 -0.00020 0.00000 0.30293 0.30293 0.22501 D28 -1.12264 -0.00012 0.00000 0.21809 0.21768 -0.90496 D29 1.55473 -0.00019 0.00000 0.18909 0.18779 1.74252 D30 -2.85286 0.00047 0.00000 0.09247 0.09418 -2.75868 D31 -0.00512 -0.00003 0.00000 -0.00664 -0.00662 -0.01174 D32 -3.14125 0.00012 0.00000 -0.00397 -0.00395 3.13798 D33 3.13360 -0.00004 0.00000 -0.02279 -0.02281 3.11078 D34 -0.00253 0.00011 0.00000 -0.02013 -0.02015 -0.02268 D35 0.02625 -0.00002 0.00000 0.13105 0.13076 0.15701 D36 -2.64914 0.00013 0.00000 0.17788 0.17837 -2.47077 D37 -3.12406 0.00002 0.00000 0.13015 0.13033 -2.99373 D38 -3.11263 -0.00001 0.00000 0.14631 0.14603 -2.96660 D39 0.49516 0.00014 0.00000 0.19314 0.19364 0.68880 D40 0.02024 0.00003 0.00000 0.14541 0.14560 0.16584 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.575109 0.001800 NO RMS Displacement 0.180098 0.001200 NO Predicted change in Energy= 3.058665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432720 -0.769357 1.578089 2 6 0 -1.783184 0.953998 0.976906 3 6 0 -0.159895 0.071792 2.611816 4 1 0 1.306102 -1.357800 1.851907 5 1 0 0.274741 0.020097 3.608534 6 16 0 2.646154 -1.332504 -2.933012 7 8 0 3.429562 -1.641866 -4.056989 8 8 0 1.588641 -1.908738 -2.206006 9 6 0 -1.291715 -0.032197 -0.021999 10 6 0 -1.904296 -0.244812 -1.198470 11 1 0 -2.800909 0.268804 -1.510244 12 1 0 -1.546967 -0.958638 -1.927113 13 6 0 -2.698691 1.892245 0.683649 14 1 0 -3.144465 2.009071 -0.292483 15 1 0 -3.063187 2.610719 1.401707 16 6 0 -1.201321 0.878114 2.328363 17 1 0 -1.652696 1.516539 3.087077 18 6 0 -0.091885 -0.807592 0.338183 19 1 0 0.339268 -1.421596 -0.461031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870818 0.000000 3 C 1.458531 2.467039 0.000000 4 H 1.088135 3.956478 2.184111 0.000000 5 H 2.184239 3.468817 1.088590 2.459277 0.000000 6 S 5.056328 6.335186 6.371112 4.969087 7.088367 7 O 6.441773 7.697488 7.764907 6.285287 8.454305 8 O 4.117490 5.449348 5.494660 4.104878 6.265431 9 C 2.465231 1.487256 2.868590 3.466612 3.954401 10 C 3.666889 2.486780 4.202553 4.566202 5.284475 11 H 4.590418 2.773296 4.899505 5.551346 5.976903 12 H 4.030066 3.485298 4.856709 4.751876 5.909309 13 C 4.205934 1.343303 3.671153 5.288288 4.571782 14 H 4.900505 2.139536 4.593001 5.978442 5.555620 15 H 4.865941 2.136256 4.042229 5.919671 4.766882 16 C 2.438681 1.473350 1.347246 3.393154 2.133961 17 H 3.442575 2.187762 2.131109 4.306037 2.495249 18 C 1.346863 2.524214 2.438718 2.132711 3.393329 19 H 2.142933 3.495127 3.452790 2.507693 4.317871 6 7 8 9 10 6 S 0.000000 7 O 1.404549 0.000000 8 O 1.406739 2.624185 0.000000 9 C 5.066716 6.415812 4.072806 0.000000 10 C 4.989820 6.210711 3.998048 1.343334 0.000000 11 H 5.853114 6.996809 4.949134 2.140827 1.079314 12 H 4.328264 5.456099 3.288239 2.133754 1.080810 13 C 7.214334 8.515813 6.417071 2.486161 2.956426 14 H 7.188169 8.409439 6.435301 2.769949 2.727420 15 H 8.181404 9.488816 7.421630 3.485693 4.032122 16 C 6.882730 8.280586 6.009239 2.522110 3.767452 17 H 7.927082 9.318935 7.089113 3.492169 4.640213 18 C 4.298035 5.693341 3.241850 1.473283 2.441897 19 H 3.382358 4.746509 2.200722 2.187073 2.638601 11 12 13 14 15 11 H 0.000000 12 H 1.803542 0.000000 13 C 2.731150 4.033619 0.000000 14 H 2.151628 3.745839 1.079443 0.000000 15 H 3.746040 5.110800 1.079198 1.799685 0.000000 16 C 4.202957 4.647818 2.444517 3.453072 2.706871 17 H 4.900061 5.592833 2.647966 3.726847 2.455033 18 C 3.451684 2.696599 3.768807 4.201140 4.652372 19 H 3.717393 2.433436 4.639077 4.892267 5.595182 16 17 18 19 16 C 0.000000 17 H 1.089482 0.000000 18 C 2.834303 3.923536 0.000000 19 H 3.929734 5.018928 1.096192 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 -1.194908 -1.765839 -0.340795 2 6 0 -2.797484 0.542081 0.248149 3 6 0 -2.578049 -1.910639 0.098828 4 1 0 -0.620584 -2.677368 -0.493452 5 1 0 -2.968296 -2.922147 0.196746 6 16 0 3.509233 -0.047949 0.356602 7 8 0 4.888267 0.187251 0.481918 8 8 0 2.540717 -0.064461 -0.663505 9 6 0 -1.451445 0.685858 -0.367837 10 6 0 -0.957686 1.867818 -0.772458 11 1 0 -1.494337 2.801070 -0.695221 12 1 0 0.021475 1.974951 -1.217339 13 6 0 -3.508477 1.590060 0.696134 14 1 0 -3.162399 2.611504 0.650563 15 1 0 -4.486559 1.496402 1.142512 16 6 0 -3.329326 -0.826297 0.372426 17 1 0 -4.362350 -0.916435 0.706654 18 6 0 -0.663098 -0.545760 -0.547247 19 1 0 0.376292 -0.406793 -0.866614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9821518 0.3382538 0.3035686 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 307.4846406118 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003995 -0.001585 -0.006143 Ang= -0.86 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) = -0.148112451262E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9996 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 0.000290690 -0.000485712 -0.001085305 2 6 -0.000291294 0.000217314 -0.000008200 3 6 -0.000455342 0.000303127 -0.000003092 4 1 0.000024325 0.000056814 -0.000005897 5 1 -0.000024532 -0.000028745 -0.000074646 6 16 0.000065218 -0.000402739 -0.000441766 7 8 0.000224258 0.000245113 -0.000082653 8 8 -0.000312733 0.000281614 0.000539009 9 6 -0.000332519 0.000336076 -0.000288838 10 6 0.000133669 0.000395021 0.000137549 11 1 0.000040716 -0.000011552 0.000037191 12 1 -0.000119913 -0.000169765 -0.000014221 13 6 0.000072003 -0.000227025 -0.000102362 14 1 0.000007324 -0.000042042 0.000003362 15 1 0.000012947 0.000023586 0.000013745 16 6 0.000256954 -0.000311955 0.000345502 17 1 0.000022083 -0.000012632 -0.000043022 18 6 -0.000012788 0.000458808 0.000240331 19 1 0.000398936 -0.000625304 0.000833314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085305 RMS 0.000304973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476670 RMS 0.000263176 Search for a saddle point. Step number 91 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 70 73 74 75 76 77 78 85 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00007 0.00043 0.00312 0.00515 Eigenvalues --- 0.00943 0.01066 0.01673 0.01685 0.01884 Eigenvalues --- 0.01960 0.02002 0.02259 0.02484 0.02935 Eigenvalues --- 0.03306 0.04413 0.04473 0.07520 0.07932 Eigenvalues --- 0.08543 0.08618 0.10204 0.10622 0.10741 Eigenvalues --- 0.10839 0.11114 0.11615 0.14749 0.14945 Eigenvalues --- 0.16016 0.17613 0.21182 0.26136 0.26426 Eigenvalues --- 0.26881 0.26954 0.27202 0.27961 0.27962 Eigenvalues --- 0.28118 0.36949 0.37858 0.39024 0.43257 Eigenvalues --- 0.50156 0.54694 0.61433 0.69539 0.75369 Eigenvalues --- 0.76800 Eigenvectors required to have negative eigenvalues: D30 A27 A24 R11 D8 1 -0.68612 0.42179 -0.39430 0.18715 0.15458 D5 D39 D36 D27 D11 1 0.14370 0.13732 0.13666 -0.09106 -0.08278 RFO step: Lambda0=1.643071856D-04 Lambda=-1.31762230D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.15233039 RMS(Int)= 0.03435007 Iteration 2 RMS(Cart)= 0.03307403 RMS(Int)= 0.00630831 Iteration 3 RMS(Cart)= 0.01031495 RMS(Int)= 0.00260923 Iteration 4 RMS(Cart)= 0.00007944 RMS(Int)= 0.00260894 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00260894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75622 0.00025 0.00000 -0.00050 -0.00053 2.75569 R2 2.05628 -0.00001 0.00000 -0.00017 -0.00017 2.05610 R3 2.54520 -0.00090 0.00000 0.00070 0.00070 2.54590 R4 2.81051 -0.00006 0.00000 -0.00019 -0.00031 2.81020 R5 2.53847 -0.00022 0.00000 0.00003 0.00003 2.53850 R6 2.78423 0.00014 0.00000 -0.00058 -0.00052 2.78371 R7 2.05714 -0.00008 0.00000 0.00001 0.00001 2.05715 R8 2.54593 -0.00030 0.00000 0.00004 0.00007 2.54600 R9 2.65421 0.00019 0.00000 0.00139 0.00139 2.65560 R10 2.65835 0.00040 0.00000 0.00113 0.00113 2.65949 R11 10.75886 -0.00004 0.00000 0.13073 0.13073 10.88959 R12 2.53853 -0.00020 0.00000 -0.00001 -0.00001 2.53853 R13 2.78410 0.00054 0.00000 0.00034 0.00039 2.78449 R14 2.03961 -0.00005 0.00000 0.00003 0.00003 2.03964 R15 2.04244 0.00008 0.00000 0.00031 0.00031 2.04275 R16 2.03985 -0.00001 0.00000 0.00001 0.00001 2.03986 R17 2.03939 0.00002 0.00000 -0.00015 -0.00015 2.03924 R18 2.05882 -0.00005 0.00000 -0.00004 -0.00004 2.05878 R19 2.07150 -0.00010 0.00000 0.00020 0.00020 2.07171 A1 2.04839 0.00004 0.00000 -0.00013 -0.00016 2.04823 A2 2.10665 -0.00010 0.00000 0.00140 0.00147 2.10812 A3 2.12814 0.00007 0.00000 -0.00127 -0.00130 2.12684 A4 2.14330 -0.00018 0.00000 0.00007 0.00020 2.14350 A5 2.03915 -0.00011 0.00000 0.00036 0.00010 2.03925 A6 2.10062 0.00028 0.00000 -0.00042 -0.00027 2.10034 A7 2.04802 -0.00012 0.00000 0.00030 0.00032 2.04835 A8 2.10612 0.00018 0.00000 -0.00003 -0.00007 2.10605 A9 2.12903 -0.00006 0.00000 -0.00028 -0.00026 2.12877 A10 2.40780 0.00148 0.00000 -0.01178 -0.01178 2.39602 A11 0.09966 0.00084 0.00000 0.07109 0.07109 0.17075 A12 2.14418 -0.00024 0.00000 -0.00148 -0.00161 2.14256 A13 2.04194 -0.00007 0.00000 0.00212 0.00233 2.04427 A14 2.09692 0.00031 0.00000 -0.00059 -0.00068 2.09624 A15 2.16095 -0.00008 0.00000 0.00001 0.00001 2.16095 A16 2.14622 0.00010 0.00000 -0.00034 -0.00034 2.14588 A17 1.97599 -0.00002 0.00000 0.00035 0.00035 1.97634 A18 2.15851 -0.00004 0.00000 -0.00020 -0.00020 2.15832 A19 2.15308 0.00001 0.00000 0.00006 0.00006 2.15314 A20 1.97159 0.00003 0.00000 0.00013 0.00013 1.97173 A21 2.12833 -0.00004 0.00000 0.00024 0.00029 2.12861 A22 2.03195 0.00001 0.00000 0.00000 -0.00002 2.03193 A23 2.12287 0.00003 0.00000 -0.00023 -0.00025 2.12261 A24 2.06454 -0.00027 0.00000 -0.16433 -0.15976 1.90478 A25 2.12625 0.00015 0.00000 -0.00193 -0.00217 2.12408 A26 2.13399 -0.00058 0.00000 -0.01093 -0.01764 2.11635 A27 1.97372 0.00011 0.00000 0.18737 0.18423 2.15795 A28 0.47740 0.00019 0.00000 -0.03983 -0.02281 0.45459 A29 2.02291 0.00043 0.00000 0.01288 0.01984 2.04275 D1 -0.05522 0.00002 0.00000 0.00104 0.00037 -0.05486 D2 3.08348 0.00004 0.00000 -0.00146 -0.00286 3.08062 D3 3.08505 -0.00005 0.00000 0.00416 0.00417 3.08922 D4 -0.05943 -0.00002 0.00000 0.00165 0.00094 -0.05849 D5 2.58034 0.00007 0.00000 0.10014 0.09843 2.67877 D6 -0.02204 0.00008 0.00000 0.00191 0.00205 -0.01999 D7 3.12928 0.00020 0.00000 -0.00121 -0.00377 3.12552 D8 -0.56264 0.00000 0.00000 0.10340 0.10241 -0.46023 D9 3.11817 0.00002 0.00000 0.00517 0.00603 3.12420 D10 -0.01369 0.00014 0.00000 0.00205 0.00021 -0.01348 D11 -0.24337 0.00003 0.00000 0.01712 0.01640 -0.22697 D12 2.91673 0.00008 0.00000 0.01390 0.01360 2.93033 D13 2.91465 0.00000 0.00000 0.01595 0.01466 2.92932 D14 -0.20843 0.00005 0.00000 0.01273 0.01186 -0.19657 D15 -0.00542 0.00001 0.00000 0.00047 0.00018 -0.00524 D16 3.13919 0.00001 0.00000 0.00046 0.00017 3.13937 D17 3.11918 0.00003 0.00000 0.00169 0.00198 3.12116 D18 -0.01939 0.00003 0.00000 0.00168 0.00197 -0.01742 D19 0.13943 0.00003 0.00000 -0.01018 -0.00985 0.12957 D20 -3.01134 0.00000 0.00000 -0.00875 -0.00842 -3.01976 D21 -2.98616 0.00001 0.00000 -0.01133 -0.01155 -2.99771 D22 0.14625 -0.00002 0.00000 -0.00990 -0.01011 0.13614 D23 -0.00417 -0.00004 0.00000 0.00277 0.00322 -0.00095 D24 -3.13611 -0.00001 0.00000 0.00127 0.00171 -3.13440 D25 3.13440 -0.00002 0.00000 0.00015 -0.00016 3.13424 D26 0.00246 0.00002 0.00000 -0.00135 -0.00167 0.00079 D27 0.22501 -0.00004 0.00000 -0.26115 -0.26115 -0.03614 D28 -0.90496 -0.00025 0.00000 -0.19071 -0.18700 -1.09196 D29 1.74252 -0.00024 0.00000 -0.14594 -0.14617 1.59635 D30 -2.75868 0.00049 0.00000 -0.47208 -0.47555 3.04895 D31 -0.01174 0.00003 0.00000 -0.00044 -0.00022 -0.01196 D32 3.13798 0.00018 0.00000 -0.00370 -0.00348 3.13450 D33 3.11078 -0.00003 0.00000 0.00290 0.00268 3.11347 D34 -0.02268 0.00013 0.00000 -0.00035 -0.00057 -0.02325 D35 0.15701 -0.00009 0.00000 -0.00920 -0.00854 0.14847 D36 -2.47077 0.00004 0.00000 -0.00687 -0.01454 -2.48531 D37 -2.99373 -0.00020 0.00000 -0.00639 -0.00315 -2.99688 D38 -2.96660 -0.00004 0.00000 -0.01232 -0.01125 -2.97786 D39 0.68880 0.00009 0.00000 -0.00999 -0.01725 0.67155 D40 0.16584 -0.00015 0.00000 -0.00951 -0.00586 0.15998 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.631262 0.001800 NO RMS Displacement 0.188699 0.001200 NO Predicted change in Energy= 3.194961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449254 -0.726778 1.420697 2 6 0 -1.837222 0.959641 1.008738 3 6 0 -0.091076 0.076561 2.511191 4 1 0 1.351573 -1.300519 1.621890 5 1 0 0.410233 0.013080 3.475403 6 16 0 2.940764 -1.477870 -2.804344 7 8 0 3.763611 -1.972775 -3.830412 8 8 0 1.740858 -1.850902 -2.170564 9 6 0 -1.386404 0.014203 -0.046892 10 6 0 -2.063022 -0.173020 -1.192176 11 1 0 -2.985085 0.332906 -1.434642 12 1 0 -1.734793 -0.854663 -1.964276 13 6 0 -2.797487 1.876240 0.803206 14 1 0 -3.311982 2.003254 -0.137205 15 1 0 -3.132817 2.565131 1.563127 16 6 0 -1.164546 0.866956 2.315975 17 1 0 -1.576900 1.478495 3.117793 18 6 0 -0.152431 -0.747144 0.215462 19 1 0 0.255447 -1.336519 -0.614086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870835 0.000000 3 C 1.458248 2.467027 0.000000 4 H 1.088043 3.956349 2.183676 0.000000 5 H 2.184200 3.468641 1.088598 2.459100 0.000000 6 S 4.962129 6.581049 6.313733 4.706222 6.932657 7 O 6.333373 7.961518 7.698981 5.999788 8.280319 8 O 3.978573 5.550654 5.384229 3.851905 6.092776 9 C 2.464247 1.487092 2.868023 3.465523 3.954044 10 C 3.666781 2.485543 4.203069 4.566145 5.285632 11 H 4.590270 2.771369 4.900061 5.551313 5.978212 12 H 4.030442 3.484394 4.857859 4.752372 5.911364 13 C 4.206937 1.343319 3.671609 5.289304 4.571812 14 H 4.901738 2.139446 4.593516 5.979806 5.555773 15 H 4.867051 2.136238 4.042771 5.920850 4.766862 16 C 2.438414 1.473077 1.347283 3.392721 2.133848 17 H 3.442189 2.187485 2.130976 4.305415 2.494799 18 C 1.347231 2.526049 2.439801 2.132204 3.394370 19 H 2.132999 3.505020 3.447351 2.490457 4.309210 6 7 8 9 10 6 S 0.000000 7 O 1.405284 0.000000 8 O 1.407340 2.619443 0.000000 9 C 5.343613 6.692216 4.215253 0.000000 10 C 5.416604 6.644476 4.271069 1.343331 0.000000 11 H 6.345919 7.523349 5.257864 2.140842 1.079329 12 H 4.791131 5.913128 3.621491 2.133698 1.080977 13 C 7.562539 8.906926 6.582664 2.486162 2.953041 14 H 7.637323 8.916984 6.672350 2.769898 2.721954 15 H 8.503473 9.861216 7.562705 3.485593 4.029098 16 C 6.969178 8.374299 5.996428 2.521815 3.767749 17 H 8.013806 9.418591 7.075246 3.492230 4.641082 18 C 4.384181 5.762521 3.239744 1.473488 2.441601 19 H 3.468161 4.801749 2.212162 2.200416 2.657671 11 12 13 14 15 11 H 0.000000 12 H 1.803902 0.000000 13 C 2.724892 4.030646 0.000000 14 H 2.140156 3.740776 1.079450 0.000000 15 H 3.740491 5.108037 1.079119 1.799704 0.000000 16 C 4.203178 4.648625 2.444099 3.452644 2.706413 17 H 4.901022 5.594281 2.646761 3.725707 2.453292 18 C 3.451562 2.695679 3.771459 4.203787 4.655112 19 H 3.736487 2.452806 4.653057 4.909995 5.607447 16 17 18 19 16 C 0.000000 17 H 1.089461 0.000000 18 C 2.835816 3.925061 0.000000 19 H 3.931531 5.020828 1.096301 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 -1.008433 -1.629384 -0.411952 2 6 0 -2.931720 0.395133 0.254375 3 6 0 -2.364176 -1.990620 -0.014512 4 1 0 -0.308090 -2.441574 -0.595540 5 1 0 -2.608685 -3.050717 0.023637 6 16 0 3.633280 -0.052619 0.356840 7 8 0 5.025195 0.140459 0.346068 8 8 0 2.556850 0.132350 -0.530679 9 6 0 -1.605780 0.759274 -0.311954 10 6 0 -1.272475 2.021445 -0.628767 11 1 0 -1.934857 2.865350 -0.510334 12 1 0 -0.307371 2.290472 -1.034611 13 6 0 -3.796694 1.307588 0.727396 14 1 0 -3.599894 2.368881 0.739241 15 1 0 -4.761639 1.053579 1.138319 16 6 0 -3.265486 -1.038992 0.297281 17 1 0 -4.280357 -1.291606 0.602484 18 6 0 -0.648633 -0.337461 -0.540449 19 1 0 0.372433 -0.056841 -0.824263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0644218 0.3223779 0.2899304 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 306.1992417927 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998798 -0.045072 -0.001170 -0.019204 Ang= -5.62 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) = -0.147307225156E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9996 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 0.000216558 -0.000108231 -0.000643331 2 6 -0.000151236 0.000032179 0.000143250 3 6 -0.000389713 0.000505272 0.000044128 4 1 -0.000054733 -0.000069964 0.000078930 5 1 -0.000086874 -0.000092830 -0.000072676 6 16 -0.000311289 -0.000873286 -0.000574605 7 8 0.000438505 0.000443407 -0.000001992 8 8 -0.000245662 0.000480104 0.000646068 9 6 0.000255960 -0.000414864 -0.001152333 10 6 0.000309877 0.000114060 -0.000130250 11 1 0.000036322 -0.000036416 -0.000013543 12 1 -0.000291678 -0.000039555 0.000098468 13 6 0.000040022 -0.000177919 -0.000131911 14 1 0.000004555 -0.000008731 -0.000013958 15 1 0.000004857 0.000029067 0.000025050 16 6 0.000288216 -0.000388394 0.000520684 17 1 0.000018941 -0.000003443 -0.000031659 18 6 0.000853234 0.000563049 0.001464789 19 1 -0.000935862 0.000046494 -0.000255109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464789 RMS 0.000413197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001307 RMS 0.000295634 Search for a saddle point. Step number 92 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 75 76 77 85 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00005 0.00028 0.00041 0.00307 0.00558 Eigenvalues --- 0.00940 0.01065 0.01521 0.01681 0.01883 Eigenvalues --- 0.01952 0.02002 0.02260 0.02486 0.02892 Eigenvalues --- 0.03286 0.04412 0.04473 0.07521 0.07886 Eigenvalues --- 0.08543 0.08617 0.10208 0.10623 0.10738 Eigenvalues --- 0.10841 0.11110 0.11460 0.14757 0.14944 Eigenvalues --- 0.16013 0.17606 0.21179 0.26136 0.26428 Eigenvalues --- 0.26881 0.26954 0.27190 0.27960 0.27962 Eigenvalues --- 0.28118 0.36951 0.37864 0.39017 0.43264 Eigenvalues --- 0.50155 0.54695 0.61396 0.69527 0.75369 Eigenvalues --- 0.76800 Eigenvectors required to have negative eigenvalues: D28 D30 D29 D27 R11 1 -0.52477 -0.47608 -0.43047 -0.39181 0.18936 D11 D13 D12 A28 D14 1 -0.11379 -0.10568 -0.10182 -0.09392 -0.09370 RFO step: Lambda0=2.371871780D-05 Lambda=-3.07740281D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.14635821 RMS(Int)= 0.02526471 Iteration 2 RMS(Cart)= 0.05242019 RMS(Int)= 0.00338416 Iteration 3 RMS(Cart)= 0.00218248 RMS(Int)= 0.00316309 Iteration 4 RMS(Cart)= 0.00001788 RMS(Int)= 0.00316308 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00316308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75569 0.00026 0.00000 0.00035 0.00043 2.75612 R2 2.05610 0.00001 0.00000 0.00003 0.00003 2.05614 R3 2.54590 -0.00043 0.00000 -0.00170 -0.00165 2.54425 R4 2.81020 0.00012 0.00000 0.00086 0.00067 2.81086 R5 2.53850 -0.00012 0.00000 0.00016 0.00016 2.53867 R6 2.78371 0.00033 0.00000 0.00104 0.00105 2.78476 R7 2.05715 -0.00010 0.00000 -0.00012 -0.00012 2.05703 R8 2.54600 -0.00038 0.00000 -0.00068 -0.00059 2.54540 R9 2.65560 0.00024 0.00000 -0.00301 -0.00301 2.65259 R10 2.65949 0.00037 0.00000 -0.00176 -0.00176 2.65772 R11 10.88959 -0.00014 0.00000 -0.13669 -0.13669 10.75290 R12 2.53853 0.00001 0.00000 0.00020 0.00020 2.53873 R13 2.78449 -0.00040 0.00000 0.00000 -0.00002 2.78447 R14 2.03964 -0.00005 0.00000 -0.00020 -0.00020 2.03943 R15 2.04275 -0.00013 0.00000 0.00059 0.00059 2.04334 R16 2.03986 0.00001 0.00000 0.00009 0.00009 2.03996 R17 2.03924 0.00003 0.00000 0.00012 0.00012 2.03936 R18 2.05878 -0.00003 0.00000 0.00013 0.00013 2.05891 R19 2.07171 -0.00018 0.00000 -0.00067 -0.00067 2.07104 A1 2.04823 0.00006 0.00000 0.00016 0.00018 2.04841 A2 2.10812 -0.00022 0.00000 -0.00204 -0.00209 2.10603 A3 2.12684 0.00016 0.00000 0.00190 0.00191 2.12875 A4 2.14350 -0.00024 0.00000 -0.00134 -0.00102 2.14248 A5 2.03925 0.00005 0.00000 0.00300 0.00236 2.04161 A6 2.10034 0.00018 0.00000 -0.00162 -0.00129 2.09905 A7 2.04835 -0.00006 0.00000 -0.00086 -0.00081 2.04754 A8 2.10605 0.00006 0.00000 0.00089 0.00077 2.10682 A9 2.12877 0.00000 0.00000 0.00000 0.00006 2.12883 A10 2.39602 0.00200 0.00000 0.02193 0.02193 2.41795 A11 0.17075 0.00030 0.00000 -0.04818 -0.04818 0.12257 A12 2.14256 0.00004 0.00000 0.00154 0.00167 2.14423 A13 2.04427 -0.00030 0.00000 0.00052 0.00022 2.04449 A14 2.09624 0.00026 0.00000 -0.00202 -0.00185 2.09439 A15 2.16095 -0.00008 0.00000 0.00036 0.00036 2.16131 A16 2.14588 0.00021 0.00000 -0.00051 -0.00051 2.14537 A17 1.97634 -0.00013 0.00000 0.00014 0.00014 1.97648 A18 2.15832 -0.00001 0.00000 0.00004 0.00004 2.15836 A19 2.15314 0.00000 0.00000 0.00009 0.00009 2.15323 A20 1.97173 0.00002 0.00000 -0.00013 -0.00013 1.97159 A21 2.12861 -0.00009 0.00000 0.00202 0.00182 2.13043 A22 2.03193 0.00004 0.00000 -0.00108 -0.00098 2.03095 A23 2.12261 0.00005 0.00000 -0.00092 -0.00082 2.12179 A24 1.90478 0.00023 0.00000 0.16236 0.16684 2.07162 A25 2.12408 0.00050 0.00000 0.00613 0.00558 2.12966 A26 2.11635 0.00036 0.00000 0.01409 0.00752 2.12387 A27 2.15795 -0.00069 0.00000 -0.19537 -0.19778 1.96017 A28 0.45459 0.00024 0.00000 0.01082 0.03087 0.48546 A29 2.04275 -0.00087 0.00000 -0.02026 -0.01315 2.02960 D1 -0.05486 0.00001 0.00000 0.02010 0.01938 -0.03547 D2 3.08062 0.00008 0.00000 0.02658 0.02512 3.10574 D3 3.08922 -0.00010 0.00000 0.01344 0.01350 3.10272 D4 -0.05849 -0.00003 0.00000 0.01992 0.01924 -0.03925 D5 2.67877 -0.00005 0.00000 -0.09703 -0.09732 2.58144 D6 -0.01999 0.00006 0.00000 0.00944 0.00945 -0.01053 D7 3.12552 0.00023 0.00000 0.02056 0.01634 -3.14133 D8 -0.46023 -0.00017 0.00000 -0.10399 -0.10348 -0.56371 D9 3.12420 -0.00005 0.00000 0.00248 0.00330 3.12750 D10 -0.01348 0.00012 0.00000 0.01360 0.01019 -0.00329 D11 -0.22697 -0.00004 0.00000 0.07127 0.07041 -0.15657 D12 2.93033 0.00006 0.00000 0.06826 0.06783 2.99816 D13 2.92932 -0.00009 0.00000 0.06735 0.06585 2.99516 D14 -0.19657 0.00001 0.00000 0.06434 0.06327 -0.13330 D15 -0.00524 -0.00003 0.00000 0.00251 0.00219 -0.00305 D16 3.13937 -0.00001 0.00000 0.00071 0.00039 3.13976 D17 3.12116 0.00002 0.00000 0.00660 0.00692 3.12808 D18 -0.01742 0.00004 0.00000 0.00480 0.00513 -0.01229 D19 0.12957 0.00007 0.00000 -0.03831 -0.03805 0.09152 D20 -3.01976 0.00004 0.00000 -0.03631 -0.03596 -3.05572 D21 -2.99771 0.00003 0.00000 -0.04213 -0.04249 -3.04020 D22 0.13614 -0.00001 0.00000 -0.04012 -0.04040 0.09574 D23 -0.00095 -0.00005 0.00000 -0.00399 -0.00348 -0.00443 D24 -3.13440 -0.00001 0.00000 -0.00610 -0.00568 -3.14008 D25 3.13424 0.00003 0.00000 0.00279 0.00252 3.13676 D26 0.00079 0.00007 0.00000 0.00068 0.00032 0.00111 D27 -0.03614 0.00009 0.00000 0.16225 0.16225 0.12611 D28 -1.09196 -0.00006 0.00000 0.12029 0.12451 -0.96745 D29 1.59635 0.00020 0.00000 0.07612 0.07860 1.67495 D30 3.04895 -0.00023 0.00000 0.45428 0.44758 -2.78665 D31 -0.01196 0.00005 0.00000 0.00436 0.00459 -0.00737 D32 3.13450 0.00025 0.00000 0.00738 0.00761 -3.14107 D33 3.11347 -0.00006 0.00000 0.00749 0.00726 3.12073 D34 -0.02325 0.00014 0.00000 0.01051 0.01028 -0.01297 D35 0.14847 -0.00006 0.00000 -0.05171 -0.05086 0.09760 D36 -2.48531 -0.00023 0.00000 -0.03048 -0.04052 -2.52583 D37 -2.99688 -0.00022 0.00000 -0.06232 -0.05736 -3.05424 D38 -2.97786 0.00004 0.00000 -0.05468 -0.05339 -3.03125 D39 0.67155 -0.00013 0.00000 -0.03345 -0.04305 0.62850 D40 0.15998 -0.00012 0.00000 -0.06528 -0.05989 0.10009 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.722040 0.001800 NO RMS Displacement 0.195106 0.001200 NO Predicted change in Energy=-1.551267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438878 -0.765768 1.584896 2 6 0 -1.791334 0.944558 0.983367 3 6 0 -0.142428 0.092547 2.610827 4 1 0 1.304293 -1.363238 1.864109 5 1 0 0.303978 0.057733 3.603006 6 16 0 2.627924 -1.371162 -2.939908 7 8 0 3.381524 -1.731009 -4.068153 8 8 0 1.546821 -1.870316 -2.191548 9 6 0 -1.270554 -0.014110 -0.027691 10 6 0 -1.839328 -0.182711 -1.233051 11 1 0 -2.716339 0.352255 -1.563781 12 1 0 -1.461925 -0.879619 -1.968624 13 6 0 -2.757215 1.837029 0.708946 14 1 0 -3.227094 1.931848 -0.258289 15 1 0 -3.143489 2.535784 1.435013 16 6 0 -1.189237 0.891388 2.327334 17 1 0 -1.633439 1.539085 3.082483 18 6 0 -0.088066 -0.809526 0.346714 19 1 0 0.335006 -1.448490 -0.436763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874178 0.000000 3 C 1.458478 2.468489 0.000000 4 H 1.088060 3.960371 2.184011 0.000000 5 H 2.183832 3.469769 1.088535 2.458364 0.000000 6 S 5.062832 6.347006 6.374006 4.983035 7.088878 7 O 6.445760 7.709408 7.768679 6.296180 8.456806 8 O 4.087675 5.398785 5.456116 4.094423 6.232085 9 C 2.467303 1.487445 2.871554 3.468270 3.958064 10 C 3.670287 2.487077 4.210777 4.568194 5.295189 11 H 4.595600 2.773882 4.911193 5.555073 5.992057 12 H 4.031565 3.485740 4.863903 4.751389 5.919468 13 C 4.213888 1.343405 3.673892 5.298298 4.573005 14 H 4.910582 2.139593 4.596740 5.991297 5.557911 15 H 4.874020 2.136424 4.044542 5.930369 4.767175 16 C 2.438881 1.473633 1.346969 3.393466 2.133544 17 H 3.442326 2.187391 2.130269 4.305599 2.493779 18 C 1.346358 2.526511 2.437806 2.132546 3.392532 19 H 2.136353 3.502109 3.448267 2.498159 4.311543 6 7 8 9 10 6 S 0.000000 7 O 1.403689 0.000000 8 O 1.406407 2.628153 0.000000 9 C 5.051805 6.396477 4.008164 0.000000 10 C 4.927688 6.139407 3.902913 1.343437 0.000000 11 H 5.781439 6.913451 4.848551 2.141048 1.079222 12 H 4.232242 5.347138 3.175489 2.133764 1.081287 13 C 7.253023 8.557785 6.378244 2.485862 2.948427 14 H 7.237554 8.461999 6.401891 2.769111 2.710612 15 H 8.228813 9.542859 7.386790 3.485591 4.026118 16 C 6.887211 8.286801 5.960982 2.524417 3.775268 17 H 7.930822 9.326037 7.039422 3.495323 4.650893 18 C 4.300456 5.690188 3.200142 1.473480 2.440384 19 H 3.395466 4.748483 2.173868 2.191486 2.638939 11 12 13 14 15 11 H 0.000000 12 H 1.804152 0.000000 13 C 2.715053 4.028317 0.000000 14 H 2.111941 3.734356 1.079500 0.000000 15 H 3.734036 5.106602 1.079185 1.799722 0.000000 16 C 4.214674 4.654684 2.443762 3.452660 2.705435 17 H 4.916198 5.602966 2.642976 3.722197 2.447002 18 C 3.450731 2.693175 3.776218 4.211253 4.659517 19 H 3.718004 2.428821 4.655010 4.913969 5.610518 16 17 18 19 16 C 0.000000 17 H 1.089530 0.000000 18 C 2.833468 3.922828 0.000000 19 H 3.929195 5.018513 1.095948 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 -1.198416 -1.772047 -0.338743 2 6 0 -2.802720 0.544807 0.226319 3 6 0 -2.578847 -1.910806 0.111047 4 1 0 -0.631130 -2.686155 -0.501434 5 1 0 -2.968249 -2.921011 0.224012 6 16 0 3.514586 -0.055854 0.350145 7 8 0 4.895560 0.183246 0.428140 8 8 0 2.496438 -0.046354 -0.620043 9 6 0 -1.434744 0.683911 -0.340944 10 6 0 -0.902814 1.870521 -0.678331 11 1 0 -1.419544 2.812209 -0.573764 12 1 0 0.091297 1.972812 -1.091199 13 6 0 -3.542302 1.599598 0.607331 14 1 0 -3.206370 2.623020 0.536080 15 1 0 -4.536121 1.510316 1.018417 16 6 0 -3.329665 -0.823573 0.372813 17 1 0 -4.361743 -0.911005 0.710817 18 6 0 -0.662228 -0.554263 -0.544133 19 1 0 0.372911 -0.430557 -0.882195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0219894 0.3394225 0.3032272 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 307.8229940296 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998842 0.043761 0.001525 0.019947 Ang= 5.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148683022676E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9996 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 0.000058686 -0.000006820 0.000005559 2 6 0.000074332 -0.000041133 0.000089092 3 6 -0.000086864 0.000130721 -0.000029674 4 1 -0.000011620 0.000006460 0.000010276 5 1 -0.000015925 -0.000009233 -0.000011925 6 16 -0.000154112 -0.000006213 0.000098151 7 8 0.000242711 -0.000026441 -0.000319789 8 8 -0.000011471 0.000031446 0.000051790 9 6 0.000117038 -0.000068393 -0.000038374 10 6 0.000119431 0.000025117 -0.000062913 11 1 0.000005113 -0.000001163 -0.000007747 12 1 -0.000091833 0.000028195 0.000048753 13 6 -0.000004732 -0.000014024 0.000007763 14 1 -0.000003626 0.000002734 -0.000000426 15 1 0.000003858 0.000008245 0.000002197 16 6 -0.000039337 -0.000057959 -0.000034199 17 1 0.000006737 0.000010146 -0.000019312 18 6 -0.000255732 0.000103711 0.000348066 19 1 0.000047347 -0.000115396 -0.000137289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348066 RMS 0.000096713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215884 RMS 0.000059091 Search for a saddle point. Step number 93 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 75 76 77 78 83 85 86 90 91 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00013 0.00025 0.00061 0.00314 0.00545 Eigenvalues --- 0.00941 0.01071 0.01634 0.01680 0.01881 Eigenvalues --- 0.01959 0.01998 0.02258 0.02487 0.02932 Eigenvalues --- 0.03282 0.04413 0.04473 0.07469 0.07951 Eigenvalues --- 0.08543 0.08618 0.10201 0.10622 0.10739 Eigenvalues --- 0.10837 0.11115 0.11570 0.14776 0.14936 Eigenvalues --- 0.15968 0.17613 0.21180 0.26134 0.26427 Eigenvalues --- 0.26881 0.26953 0.27195 0.27961 0.27964 Eigenvalues --- 0.28119 0.36934 0.37841 0.39025 0.43265 Eigenvalues --- 0.50154 0.54685 0.61433 0.69528 0.75368 Eigenvalues --- 0.76799 Eigenvectors required to have negative eigenvalues: D30 D28 D27 D29 R11 1 0.65486 0.40480 0.33842 0.31802 -0.23229 A27 D5 D8 A24 A11 1 -0.17927 -0.14581 -0.14409 0.13592 -0.09466 RFO step: Lambda0=1.492517859D-04 Lambda=-1.01344789D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.09995098 RMS(Int)= 0.06518303 Iteration 2 RMS(Cart)= 0.02121384 RMS(Int)= 0.02380094 Iteration 3 RMS(Cart)= 0.01757146 RMS(Int)= 0.00209388 Iteration 4 RMS(Cart)= 0.00043855 RMS(Int)= 0.00207715 Iteration 5 RMS(Cart)= 0.00000199 RMS(Int)= 0.00207715 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00207715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75612 0.00007 0.00000 0.00048 0.00048 2.75660 R2 2.05614 -0.00001 0.00000 -0.00015 -0.00015 2.05599 R3 2.54425 0.00003 0.00000 -0.00014 -0.00002 2.54423 R4 2.81086 -0.00002 0.00000 0.00023 0.00009 2.81096 R5 2.53867 0.00000 0.00000 -0.00014 -0.00014 2.53853 R6 2.78476 -0.00013 0.00000 0.00021 0.00015 2.78492 R7 2.05703 -0.00002 0.00000 -0.00018 -0.00018 2.05686 R8 2.54540 -0.00009 0.00000 -0.00030 -0.00036 2.54505 R9 2.65259 0.00022 0.00000 0.00033 0.00033 2.65292 R10 2.65772 0.00003 0.00000 -0.00033 -0.00033 2.65739 R11 10.75290 0.00018 0.00000 0.22395 0.22395 10.97685 R12 2.53873 0.00000 0.00000 -0.00015 -0.00015 2.53858 R13 2.78447 -0.00012 0.00000 -0.00045 -0.00032 2.78416 R14 2.03943 0.00000 0.00000 0.00000 0.00000 2.03944 R15 2.04334 -0.00008 0.00000 -0.00052 -0.00052 2.04281 R16 2.03996 0.00000 0.00000 -0.00006 -0.00006 2.03990 R17 2.03936 0.00001 0.00000 -0.00002 -0.00002 2.03934 R18 2.05891 -0.00001 0.00000 -0.00016 -0.00016 2.05875 R19 2.07104 0.00018 0.00000 -0.00010 -0.00010 2.07094 A1 2.04841 0.00002 0.00000 0.00067 0.00054 2.04894 A2 2.10603 -0.00006 0.00000 -0.00054 -0.00027 2.10576 A3 2.12875 0.00004 0.00000 -0.00014 -0.00028 2.12847 A4 2.14248 0.00000 0.00000 0.00005 0.00022 2.14270 A5 2.04161 0.00003 0.00000 -0.00070 -0.00105 2.04056 A6 2.09905 -0.00003 0.00000 0.00062 0.00080 2.09985 A7 2.04754 -0.00002 0.00000 -0.00001 0.00002 2.04756 A8 2.10682 0.00003 0.00000 -0.00024 -0.00030 2.10652 A9 2.12883 -0.00002 0.00000 0.00025 0.00028 2.12911 A10 2.41795 0.00015 0.00000 0.00153 0.00153 2.41949 A11 0.12257 -0.00001 0.00000 0.08836 0.08836 0.21093 A12 2.14423 -0.00005 0.00000 0.00004 -0.00013 2.14410 A13 2.04449 0.00001 0.00000 -0.00193 -0.00165 2.04284 A14 2.09439 0.00004 0.00000 0.00186 0.00174 2.09613 A15 2.16131 -0.00002 0.00000 -0.00033 -0.00033 2.16098 A16 2.14537 0.00005 0.00000 0.00083 0.00083 2.14619 A17 1.97648 -0.00004 0.00000 -0.00049 -0.00049 1.97599 A18 2.15836 0.00001 0.00000 -0.00007 -0.00007 2.15829 A19 2.15323 0.00000 0.00000 -0.00006 -0.00006 2.15317 A20 1.97159 0.00000 0.00000 0.00012 0.00012 1.97171 A21 2.13043 -0.00002 0.00000 -0.00082 -0.00094 2.12949 A22 2.03095 0.00000 0.00000 0.00012 0.00018 2.03113 A23 2.12179 0.00002 0.00000 0.00067 0.00073 2.12252 A24 2.07162 0.00015 0.00000 -0.06913 -0.06525 2.00637 A25 2.12966 0.00000 0.00000 0.00030 -0.00041 2.12926 A26 2.12387 0.00009 0.00000 0.00516 -0.00251 2.12136 A27 1.96017 -0.00018 0.00000 0.11059 0.10430 2.06447 A28 0.48546 0.00002 0.00000 -0.08321 -0.07691 0.40855 A29 2.02960 -0.00009 0.00000 -0.00547 0.00291 2.03251 D1 -0.03547 -0.00001 0.00000 -0.01307 -0.01379 -0.04927 D2 3.10574 -0.00001 0.00000 -0.01221 -0.01370 3.09204 D3 3.10272 -0.00001 0.00000 -0.01480 -0.01483 3.08789 D4 -0.03925 -0.00001 0.00000 -0.01394 -0.01473 -0.05399 D5 2.58144 -0.00007 0.00000 0.12420 0.12013 2.70158 D6 -0.01053 0.00003 0.00000 0.00475 0.00504 -0.00550 D7 -3.14133 0.00000 0.00000 0.00659 0.00607 -3.13526 D8 -0.56371 -0.00007 0.00000 0.12239 0.11905 -0.44466 D9 3.12750 0.00003 0.00000 0.00293 0.00396 3.13146 D10 -0.00329 0.00000 0.00000 0.00477 0.00499 0.00170 D11 -0.15657 0.00001 0.00000 -0.04218 -0.04291 -0.19947 D12 2.99816 0.00000 0.00000 -0.03915 -0.03943 2.95873 D13 2.99516 0.00001 0.00000 -0.03863 -0.03993 2.95523 D14 -0.13330 0.00000 0.00000 -0.03560 -0.03645 -0.16975 D15 -0.00305 0.00000 0.00000 -0.00135 -0.00165 -0.00470 D16 3.13976 0.00000 0.00000 0.00030 0.00000 3.13976 D17 3.12808 0.00000 0.00000 -0.00502 -0.00473 3.12336 D18 -0.01229 0.00001 0.00000 -0.00337 -0.00308 -0.01537 D19 0.09152 0.00002 0.00000 0.02843 0.02879 0.12031 D20 -3.05572 0.00000 0.00000 0.02465 0.02499 -3.03073 D21 -3.04020 0.00002 0.00000 0.03188 0.03169 -3.00851 D22 0.09574 -0.00001 0.00000 0.02811 0.02789 0.12363 D23 -0.00443 -0.00002 0.00000 -0.00363 -0.00320 -0.00763 D24 -3.14008 0.00001 0.00000 0.00035 0.00080 -3.13928 D25 3.13676 -0.00001 0.00000 -0.00273 -0.00310 3.13366 D26 0.00111 0.00001 0.00000 0.00125 0.00090 0.00202 D27 0.12611 0.00001 0.00000 -0.35989 -0.35989 -0.23379 D28 -0.96745 -0.00002 0.00000 -0.43321 -0.43022 -1.39767 D29 1.67495 -0.00007 0.00000 -0.35152 -0.34848 1.32647 D30 -2.78665 0.00007 0.00000 -0.56287 -0.56889 2.92764 D31 -0.00737 0.00000 0.00000 0.00024 0.00048 -0.00690 D32 -3.14107 0.00004 0.00000 -0.00006 0.00017 -3.14090 D33 3.12073 0.00001 0.00000 -0.00290 -0.00313 3.11760 D34 -0.01297 0.00005 0.00000 -0.00320 -0.00343 -0.01641 D35 0.09760 -0.00003 0.00000 0.02031 0.02083 0.11843 D36 -2.52583 -0.00003 0.00000 -0.04343 -0.04904 -2.57488 D37 -3.05424 0.00000 0.00000 0.01862 0.01981 -3.03442 D38 -3.03125 -0.00004 0.00000 0.02326 0.02422 -3.00703 D39 0.62850 -0.00003 0.00000 -0.04047 -0.04565 0.58284 D40 0.10009 -0.00001 0.00000 0.02157 0.02320 0.12330 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.596811 0.001800 NO RMS Displacement 0.114749 0.001200 NO Predicted change in Energy= 7.261100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452905 -0.719335 1.524702 2 6 0 -1.828606 0.948951 1.011403 3 6 0 -0.138828 0.084482 2.588480 4 1 0 1.345959 -1.291449 1.767285 5 1 0 0.321320 0.026530 3.573168 6 16 0 2.803246 -1.462464 -2.993762 7 8 0 3.572715 -2.046828 -4.012229 8 8 0 1.659158 -1.760702 -2.232444 9 6 0 -1.315397 0.018156 -0.029210 10 6 0 -1.921909 -0.154637 -1.215335 11 1 0 -2.826080 0.356929 -1.507738 12 1 0 -1.551010 -0.830971 -1.972691 13 6 0 -2.797866 1.847006 0.769385 14 1 0 -3.275286 1.967856 -0.191200 15 1 0 -3.178506 2.525581 1.517225 16 6 0 -1.211190 0.862573 2.346756 17 1 0 -1.663708 1.470465 3.129433 18 6 0 -0.098906 -0.746326 0.296929 19 1 0 0.329966 -1.349540 -0.511272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.872620 0.000000 3 C 1.458730 2.467758 0.000000 4 H 1.087982 3.958360 2.184522 0.000000 5 H 2.183997 3.469248 1.088441 2.459302 0.000000 6 S 5.147121 6.581057 6.496943 4.982018 7.176463 7 O 6.492538 7.961522 7.866854 6.239537 8.509326 8 O 4.081131 5.479896 5.466147 4.039322 6.220059 9 C 2.466866 1.487494 2.870717 3.467748 3.956772 10 C 3.669663 2.486960 4.207798 4.568077 5.290998 11 H 4.594103 2.773358 4.906583 5.554173 5.985892 12 H 4.032356 3.485685 4.861748 4.753093 5.915867 13 C 4.210003 1.343332 3.672341 5.293108 4.572161 14 H 4.905581 2.139463 4.594681 5.984533 5.556508 15 H 4.869978 2.136317 4.043043 5.924781 4.766649 16 C 2.438733 1.473714 1.346780 3.393318 2.133457 17 H 3.442447 2.187515 2.130455 4.306008 2.494431 18 C 1.346346 2.525133 2.437835 2.132308 3.392291 19 H 2.134822 3.501576 3.447413 2.495484 4.310023 6 7 8 9 10 6 S 0.000000 7 O 1.403866 0.000000 8 O 1.406231 2.628917 0.000000 9 C 5.286210 6.634925 4.106891 0.000000 10 C 5.215391 6.449334 4.054380 1.343356 0.000000 11 H 6.099817 7.279774 5.012676 2.140789 1.079224 12 H 4.516737 5.647175 3.352171 2.133928 1.081010 13 C 7.515738 8.866232 6.472372 2.485993 2.951777 14 H 7.521303 8.809828 6.512877 2.769249 2.717620 15 H 8.487335 9.851943 7.472298 3.485659 4.028584 16 C 7.074081 8.472724 6.007457 2.523711 3.772046 17 H 8.127070 9.528631 7.087426 3.493931 4.645927 18 C 4.445671 5.808696 3.243066 1.473312 2.441389 19 H 3.506083 4.822689 2.213196 2.193216 2.644700 11 12 13 14 15 11 H 0.000000 12 H 1.803633 0.000000 13 C 2.721473 4.030532 0.000000 14 H 2.128414 3.739020 1.079470 0.000000 15 H 3.738670 5.108297 1.079174 1.799760 0.000000 16 C 4.209593 4.652010 2.444330 3.453022 2.706298 17 H 4.908608 5.598302 2.645360 3.724404 2.450939 18 C 3.451301 2.695728 3.772661 4.206477 4.656011 19 H 3.723656 2.437772 4.652024 4.909726 5.607205 16 17 18 19 16 C 0.000000 17 H 1.089444 0.000000 18 C 2.833288 3.922479 0.000000 19 H 3.928986 5.018158 1.095897 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 -1.153905 -1.723181 -0.341762 2 6 0 -2.903838 0.484493 0.220249 3 6 0 -2.542910 -1.950188 0.041678 4 1 0 -0.526545 -2.599227 -0.492324 5 1 0 -2.880377 -2.982861 0.108066 6 16 0 3.655535 -0.030082 0.362196 7 8 0 5.048483 0.102911 0.248847 8 8 0 2.516967 0.056337 -0.458585 9 6 0 -1.534307 0.714009 -0.312994 10 6 0 -1.072177 1.933945 -0.633614 11 1 0 -1.651182 2.839699 -0.538287 12 1 0 -0.077532 2.102889 -1.021842 13 6 0 -3.701091 1.484509 0.631219 14 1 0 -3.414076 2.524947 0.612054 15 1 0 -4.696523 1.329272 1.018044 16 6 0 -3.362883 -0.913605 0.300439 17 1 0 -4.402027 -1.065966 0.590015 18 6 0 -0.682338 -0.472652 -0.504395 19 1 0 0.356796 -0.285401 -0.797869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0913068 0.3215865 0.2880767 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 306.2912136732 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.017853 -0.001451 -0.007679 Ang= -2.23 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) = -0.148264702181E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9996 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 -0.000056257 -0.000015186 0.000237633 2 6 -0.000031632 0.000003918 0.000078273 3 6 0.000185070 0.000032149 -0.000067358 4 1 -0.000069903 -0.000026670 0.000073151 5 1 0.000003603 -0.000009300 0.000004653 6 16 -0.000213988 0.000031502 0.000073647 7 8 0.000108144 -0.000021214 -0.000119878 8 8 -0.000036694 -0.000042154 0.000168061 9 6 -0.000014072 -0.000180477 -0.000067894 10 6 0.000064014 0.000057912 0.000053036 11 1 0.000012954 0.000023655 -0.000002331 12 1 -0.000034454 0.000053074 0.000019698 13 6 0.000020859 -0.000069427 -0.000024913 14 1 0.000009941 -0.000010541 0.000012132 15 1 0.000008868 -0.000002725 -0.000006156 16 6 -0.000146248 0.000170281 -0.000094670 17 1 -0.000016212 -0.000019746 -0.000010438 18 6 0.000103455 -0.000177856 0.000106658 19 1 0.000102549 0.000202805 -0.000433304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433304 RMS 0.000105990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375827 RMS 0.000101724 Search for a saddle point. Step number 94 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 87 88 92 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00019 0.00002 0.00062 0.00244 0.00559 Eigenvalues --- 0.00940 0.01061 0.01540 0.01679 0.01876 Eigenvalues --- 0.01953 0.01996 0.02255 0.02488 0.02910 Eigenvalues --- 0.03234 0.04412 0.04473 0.07386 0.07863 Eigenvalues --- 0.08542 0.08616 0.10199 0.10619 0.10734 Eigenvalues --- 0.10836 0.11105 0.11391 0.14758 0.14937 Eigenvalues --- 0.15984 0.17599 0.21076 0.26133 0.26426 Eigenvalues --- 0.26879 0.26952 0.27176 0.27958 0.27961 Eigenvalues --- 0.28118 0.36916 0.37832 0.39016 0.43249 Eigenvalues --- 0.50151 0.54673 0.61336 0.69509 0.75369 Eigenvalues --- 0.76795 Eigenvectors required to have negative eigenvalues: D30 D27 A27 A24 D28 1 -0.46955 0.37126 0.36016 -0.35318 0.29588 D29 D39 D36 R11 D11 1 0.29563 0.17381 0.16028 0.14820 -0.12811 RFO step: Lambda0=9.383693440D-05 Lambda=-7.29897989D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14065089 RMS(Int)= 0.03727724 Iteration 2 RMS(Cart)= 0.05185936 RMS(Int)= 0.00905989 Iteration 3 RMS(Cart)= 0.01415899 RMS(Int)= 0.00302257 Iteration 4 RMS(Cart)= 0.00056358 RMS(Int)= 0.00298987 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00298987 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00298987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75660 0.00001 0.00000 0.00111 0.00128 2.75788 R2 2.05599 -0.00003 0.00000 0.00017 0.00017 2.05616 R3 2.54423 0.00022 0.00000 0.00012 0.00024 2.54447 R4 2.81096 -0.00005 0.00000 0.00105 0.00102 2.81198 R5 2.53853 -0.00008 0.00000 -0.00045 -0.00045 2.53808 R6 2.78492 -0.00013 0.00000 -0.00044 -0.00062 2.78429 R7 2.05686 0.00001 0.00000 -0.00016 -0.00016 2.05670 R8 2.54505 0.00015 0.00000 -0.00077 -0.00078 2.54426 R9 2.65292 0.00031 0.00000 -0.00050 -0.00050 2.65242 R10 2.65739 0.00013 0.00000 -0.00119 -0.00119 2.65620 R11 10.97685 -0.00017 0.00000 -0.02191 -0.02191 10.95493 R12 2.53858 -0.00010 0.00000 -0.00054 -0.00054 2.53804 R13 2.78416 -0.00002 0.00000 -0.00023 -0.00028 2.78388 R14 2.03944 0.00000 0.00000 0.00075 0.00075 2.04018 R15 2.04281 -0.00006 0.00000 -0.00347 -0.00347 2.03934 R16 2.03990 -0.00002 0.00000 0.00006 0.00006 2.03996 R17 2.03934 -0.00001 0.00000 0.00023 0.00023 2.03957 R18 2.05875 -0.00001 0.00000 -0.00023 -0.00023 2.05852 R19 2.07094 0.00025 0.00000 0.00130 0.00130 2.07225 A1 2.04894 -0.00005 0.00000 -0.00034 -0.00032 2.04862 A2 2.10576 -0.00003 0.00000 0.00090 0.00085 2.10661 A3 2.12847 0.00008 0.00000 -0.00056 -0.00053 2.12794 A4 2.14270 -0.00008 0.00000 -0.00025 -0.00009 2.14261 A5 2.04056 0.00004 0.00000 -0.00154 -0.00188 2.03868 A6 2.09985 0.00004 0.00000 0.00175 0.00191 2.10177 A7 2.04756 -0.00003 0.00000 -0.00005 -0.00002 2.04754 A8 2.10652 0.00004 0.00000 -0.00054 -0.00060 2.10593 A9 2.12911 -0.00001 0.00000 0.00059 0.00062 2.12972 A10 2.41949 0.00011 0.00000 0.00654 0.00654 2.42602 A11 0.21093 -0.00038 0.00000 -0.03056 -0.03056 0.18036 A12 2.14410 -0.00018 0.00000 -0.00401 -0.00367 2.14043 A13 2.04284 0.00009 0.00000 -0.00326 -0.00392 2.03892 A14 2.09613 0.00009 0.00000 0.00717 0.00747 2.10359 A15 2.16098 -0.00003 0.00000 -0.00230 -0.00231 2.15867 A16 2.14619 0.00004 0.00000 0.00602 0.00601 2.15221 A17 1.97599 -0.00001 0.00000 -0.00374 -0.00374 1.97225 A18 2.15829 -0.00001 0.00000 0.00016 0.00016 2.15845 A19 2.15317 0.00000 0.00000 -0.00016 -0.00016 2.15301 A20 1.97171 0.00001 0.00000 0.00000 0.00000 1.97171 A21 2.12949 -0.00004 0.00000 -0.00245 -0.00285 2.12664 A22 2.03113 0.00001 0.00000 0.00074 0.00093 2.03206 A23 2.12252 0.00003 0.00000 0.00169 0.00189 2.12441 A24 2.00637 0.00028 0.00000 -0.14486 -0.14807 1.85830 A25 2.12926 -0.00009 0.00000 -0.00293 -0.00340 2.12585 A26 2.12136 0.00023 0.00000 0.00329 0.01087 2.13223 A27 2.06447 -0.00016 0.00000 0.13156 0.13735 2.20181 A28 0.40855 -0.00016 0.00000 0.05856 0.07160 0.48015 A29 2.03251 -0.00014 0.00000 -0.00030 -0.00741 2.02510 D1 -0.04927 -0.00001 0.00000 -0.01871 -0.01811 -0.06737 D2 3.09204 0.00002 0.00000 -0.01966 -0.01843 3.07361 D3 3.08789 0.00002 0.00000 -0.01914 -0.01900 3.06889 D4 -0.05399 0.00005 0.00000 -0.02009 -0.01932 -0.07331 D5 2.70158 -0.00003 0.00000 -0.01966 -0.01036 2.69122 D6 -0.00550 -0.00004 0.00000 -0.01014 -0.01079 -0.01629 D7 -3.13526 -0.00014 0.00000 -0.01571 -0.02115 3.12678 D8 -0.44466 0.00000 0.00000 -0.02010 -0.01129 -0.45595 D9 3.13146 -0.00001 0.00000 -0.01059 -0.01172 3.11973 D10 0.00170 -0.00012 0.00000 -0.01616 -0.02208 -0.02039 D11 -0.19947 0.00004 0.00000 -0.08120 -0.08074 -0.28021 D12 2.95873 0.00001 0.00000 -0.07380 -0.07374 2.88499 D13 2.95523 0.00006 0.00000 -0.07756 -0.07671 2.87852 D14 -0.16975 0.00002 0.00000 -0.07016 -0.06971 -0.23946 D15 -0.00470 0.00001 0.00000 -0.00330 -0.00309 -0.00779 D16 3.13976 0.00001 0.00000 -0.00112 -0.00091 3.13885 D17 3.12336 0.00000 0.00000 -0.00709 -0.00729 3.11607 D18 -0.01537 0.00000 0.00000 -0.00491 -0.00511 -0.02048 D19 0.12031 -0.00003 0.00000 0.04424 0.04384 0.16415 D20 -3.03073 0.00000 0.00000 0.04104 0.04079 -2.98994 D21 -3.00851 -0.00002 0.00000 0.04780 0.04778 -2.96073 D22 0.12363 0.00001 0.00000 0.04460 0.04473 0.16836 D23 -0.00763 -0.00001 0.00000 0.00141 0.00119 -0.00644 D24 -3.13928 -0.00003 0.00000 0.00478 0.00440 -3.13487 D25 3.13366 0.00002 0.00000 0.00042 0.00085 3.13452 D26 0.00202 0.00000 0.00000 0.00379 0.00407 0.00608 D27 -0.23379 0.00020 0.00000 0.48616 0.48616 0.25238 D28 -1.39767 -0.00005 0.00000 0.37551 0.36989 -1.02778 D29 1.32647 -0.00002 0.00000 0.33421 0.32874 1.65522 D30 2.92764 -0.00008 0.00000 0.05896 0.07004 2.99768 D31 -0.00690 0.00000 0.00000 0.00093 0.00075 -0.00615 D32 -3.14090 -0.00003 0.00000 0.00529 0.00512 -3.13578 D33 3.11760 0.00004 0.00000 -0.00679 -0.00661 3.11099 D34 -0.01641 0.00001 0.00000 -0.00242 -0.00225 -0.01865 D35 0.11843 0.00001 0.00000 0.05536 0.05529 0.17373 D36 -2.57488 -0.00011 0.00000 0.13169 0.13004 -2.44483 D37 -3.03442 0.00010 0.00000 0.06069 0.06517 -2.96926 D38 -3.00703 -0.00003 0.00000 0.06266 0.06224 -2.94479 D39 0.58284 -0.00015 0.00000 0.13899 0.13700 0.71984 D40 0.12330 0.00007 0.00000 0.06798 0.07212 0.19542 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.613204 0.001800 NO RMS Displacement 0.190570 0.001200 NO Predicted change in Energy= 1.667831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444330 -0.725857 1.360493 2 6 0 -1.842688 0.968719 1.008777 3 6 0 -0.079857 0.060024 2.472919 4 1 0 1.353643 -1.297019 1.536055 5 1 0 0.433601 -0.023278 3.428925 6 16 0 3.014367 -1.467472 -2.794152 7 8 0 3.843636 -1.962480 -3.812667 8 8 0 1.934969 -1.896458 -2.002577 9 6 0 -1.432226 0.013471 -0.055775 10 6 0 -2.160103 -0.190455 -1.165932 11 1 0 -3.093443 0.312076 -1.370669 12 1 0 -1.875504 -0.884071 -1.942152 13 6 0 -2.776918 1.914232 0.816094 14 1 0 -3.295705 2.061208 -0.119096 15 1 0 -3.083663 2.610231 1.581845 16 6 0 -1.155834 0.852147 2.307046 17 1 0 -1.557721 1.450708 3.123648 18 6 0 -0.186385 -0.739319 0.170948 19 1 0 0.193476 -1.310126 -0.684847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868055 0.000000 3 C 1.459408 2.465160 0.000000 4 H 1.088071 3.953242 2.184995 0.000000 5 H 2.184524 3.467371 1.088358 2.460051 0.000000 6 S 4.941271 6.632366 6.296785 4.640878 6.890046 7 O 6.312377 8.010776 7.680684 5.937317 8.235866 8 O 3.860382 5.616777 5.283693 3.635819 5.938360 9 C 2.464525 1.488035 2.867989 3.465887 3.952947 10 C 3.667772 2.484713 4.198977 4.568548 5.279011 11 H 4.588287 2.767189 4.890644 5.551108 5.965618 12 H 4.039074 3.484521 4.858859 4.764015 5.909432 13 C 4.200343 1.343096 3.668419 5.281289 4.570368 14 H 4.893340 2.139367 4.589658 5.969393 5.553491 15 H 4.860578 2.136115 4.039854 5.912562 4.766363 16 C 2.438561 1.473384 1.346365 3.392759 2.133373 17 H 3.443016 2.187738 2.131087 4.306564 2.496235 18 C 1.346476 2.522438 2.439132 2.132189 3.392861 19 H 2.141894 3.493918 3.453043 2.505706 4.317030 6 7 8 9 10 6 S 0.000000 7 O 1.403600 0.000000 8 O 1.405602 2.631311 0.000000 9 C 5.428084 6.771510 4.333114 0.000000 10 C 5.572881 6.796335 4.514426 1.343071 0.000000 11 H 6.519082 7.698053 5.528278 2.139568 1.079619 12 H 4.997709 6.113130 3.943132 2.135532 1.079174 13 C 7.616350 8.960249 6.683423 2.486211 2.956112 14 H 7.708730 8.989034 6.824263 2.769438 2.730465 15 H 8.541837 9.899390 7.638390 3.486001 4.030767 16 C 6.985229 8.388546 5.973336 2.522438 3.762600 17 H 8.027460 9.430640 7.048445 3.491436 4.632146 18 C 4.423441 5.797101 3.250127 1.473166 2.446235 19 H 3.525812 4.851030 2.261194 2.188732 2.650366 11 12 13 14 15 11 H 0.000000 12 H 1.800203 0.000000 13 C 2.729291 4.031249 0.000000 14 H 2.160280 3.743683 1.079502 0.000000 15 H 3.741517 5.107675 1.079296 1.799886 0.000000 16 C 4.191849 4.646295 2.445175 3.453556 2.708008 17 H 4.884036 5.586994 2.650679 3.729436 2.459706 18 C 3.454418 2.709109 3.764095 4.194633 4.648046 19 H 3.729038 2.458255 4.633848 4.884706 5.589878 16 17 18 19 16 C 0.000000 17 H 1.089324 0.000000 18 C 2.834697 3.923674 0.000000 19 H 3.930329 5.019315 1.096586 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 -0.955059 -1.574207 -0.420654 2 6 0 -2.957594 0.359176 0.270446 3 6 0 -2.296428 -1.996524 -0.030463 4 1 0 -0.219012 -2.353896 -0.605640 5 1 0 -2.497349 -3.065994 -0.010708 6 16 0 3.664067 -0.005268 0.365643 7 8 0 5.051349 0.207584 0.350310 8 8 0 2.586461 -0.042259 -0.536086 9 6 0 -1.661700 0.784871 -0.324272 10 6 0 -1.407977 2.056705 -0.673418 11 1 0 -2.117222 2.862354 -0.557326 12 1 0 -0.474359 2.376442 -1.110158 13 6 0 -3.839661 1.228895 0.789537 14 1 0 -3.678943 2.295823 0.823571 15 1 0 -4.783105 0.931081 1.220932 16 6 0 -3.236410 -1.087454 0.290041 17 1 0 -4.241009 -1.383582 0.589568 18 6 0 -0.655813 -0.267696 -0.549019 19 1 0 0.347291 0.076873 -0.827505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0544618 0.3177850 0.2870134 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 305.7053011169 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.027761 -0.000865 -0.017896 Ang= -3.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146411200764E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9996 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 -0.000096538 -0.000533258 -0.000388632 2 6 -0.000369846 0.000207338 -0.000227371 3 6 0.000346753 -0.000561724 -0.000062161 4 1 0.000148722 0.000035048 -0.000119863 5 1 0.000095620 0.000039219 -0.000004880 6 16 0.000103118 0.000207992 0.000044635 7 8 0.000030078 -0.000113998 -0.000083321 8 8 -0.000471463 0.000035277 0.000105402 9 6 -0.000663948 0.000424060 0.000359993 10 6 -0.000113292 0.000334172 0.000305166 11 1 0.000026223 0.000024539 0.000044320 12 1 0.000306776 -0.000252437 -0.000195782 13 6 0.000042557 -0.000088233 -0.000073598 14 1 0.000017682 -0.000042557 0.000021220 15 1 0.000006596 -0.000018843 -0.000012891 16 6 -0.000317824 0.000319846 0.000051534 17 1 -0.000017775 -0.000017497 0.000009587 18 6 0.000151647 0.000618237 -0.001141577 19 1 0.000774914 -0.000617182 0.001368217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368217 RMS 0.000361031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816670 RMS 0.000244936 Search for a saddle point. Step number 95 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 70 75 76 77 92 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00018 0.00041 0.00090 0.00225 0.00562 Eigenvalues --- 0.00938 0.01040 0.01351 0.01676 0.01873 Eigenvalues --- 0.01950 0.01994 0.02249 0.02483 0.02876 Eigenvalues --- 0.03192 0.04412 0.04474 0.07404 0.07798 Eigenvalues --- 0.08542 0.08615 0.10198 0.10619 0.10735 Eigenvalues --- 0.10835 0.11107 0.11451 0.14734 0.14939 Eigenvalues --- 0.16025 0.17600 0.21086 0.26133 0.26426 Eigenvalues --- 0.26880 0.26953 0.27183 0.27955 0.27961 Eigenvalues --- 0.28118 0.36918 0.37842 0.39008 0.43244 Eigenvalues --- 0.50137 0.54663 0.61337 0.69507 0.75368 Eigenvalues --- 0.76796 Eigenvectors required to have negative eigenvalues: D30 D28 D29 D27 R11 1 -0.54370 -0.53037 -0.42198 -0.16030 0.15525 D11 D12 D13 D14 A28 1 -0.14697 -0.13745 -0.13576 -0.12624 -0.11236 RFO step: Lambda0=1.257886296D-05 Lambda=-3.72929957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18187258 RMS(Int)= 0.01901542 Iteration 2 RMS(Cart)= 0.01735836 RMS(Int)= 0.00373630 Iteration 3 RMS(Cart)= 0.00037586 RMS(Int)= 0.00373245 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00373245 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00373245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75788 -0.00008 0.00000 -0.00078 -0.00073 2.75716 R2 2.05616 0.00009 0.00000 -0.00011 -0.00011 2.05605 R3 2.54447 -0.00059 0.00000 -0.00023 -0.00014 2.54433 R4 2.81198 -0.00017 0.00000 -0.00093 -0.00086 2.81112 R5 2.53808 -0.00014 0.00000 0.00010 0.00010 2.53818 R6 2.78429 0.00022 0.00000 0.00025 0.00009 2.78438 R7 2.05670 0.00004 0.00000 0.00021 0.00021 2.05691 R8 2.54426 0.00072 0.00000 0.00098 0.00089 2.54515 R9 2.65242 0.00041 0.00000 0.00097 0.00097 2.65339 R10 2.65620 0.00041 0.00000 0.00129 0.00129 2.65749 R11 10.95493 -0.00031 0.00000 -0.04945 -0.04945 10.90549 R12 2.53804 -0.00026 0.00000 0.00016 0.00016 2.53819 R13 2.78388 0.00061 0.00000 0.00052 0.00055 2.78443 R14 2.04018 -0.00002 0.00000 -0.00067 -0.00067 2.03951 R15 2.03934 0.00038 0.00000 0.00286 0.00286 2.04221 R16 2.03996 -0.00003 0.00000 -0.00015 -0.00015 2.03981 R17 2.03957 -0.00002 0.00000 -0.00016 -0.00016 2.03942 R18 2.05852 0.00000 0.00000 0.00006 0.00006 2.05859 R19 2.07225 -0.00048 0.00000 -0.00072 -0.00072 2.07153 A1 2.04862 0.00014 0.00000 -0.00008 -0.00014 2.04848 A2 2.10661 -0.00008 0.00000 -0.00093 -0.00082 2.10580 A3 2.12794 -0.00006 0.00000 0.00102 0.00097 2.12890 A4 2.14261 -0.00002 0.00000 -0.00018 -0.00023 2.14238 A5 2.03868 -0.00028 0.00000 0.00040 0.00049 2.03917 A6 2.10177 0.00030 0.00000 -0.00021 -0.00026 2.10151 A7 2.04754 -0.00008 0.00000 -0.00021 -0.00023 2.04731 A8 2.10593 0.00008 0.00000 0.00077 0.00080 2.10673 A9 2.12972 0.00000 0.00000 -0.00056 -0.00057 2.12915 A10 2.42602 0.00023 0.00000 -0.00680 -0.00680 2.41923 A11 0.18036 0.00003 0.00000 0.00787 0.00787 0.18824 A12 2.14043 0.00010 0.00000 0.00254 0.00263 2.14305 A13 2.03892 0.00019 0.00000 0.00280 0.00267 2.04159 A14 2.10359 -0.00029 0.00000 -0.00526 -0.00521 2.09838 A15 2.15867 0.00007 0.00000 0.00180 0.00180 2.16048 A16 2.15221 -0.00025 0.00000 -0.00520 -0.00520 2.14701 A17 1.97225 0.00018 0.00000 0.00341 0.00341 1.97566 A18 2.15845 -0.00004 0.00000 -0.00017 -0.00017 2.15828 A19 2.15301 0.00002 0.00000 0.00005 0.00005 2.15306 A20 1.97171 0.00002 0.00000 0.00013 0.00013 1.97184 A21 2.12664 -0.00002 0.00000 0.00157 0.00139 2.12804 A22 2.03206 0.00001 0.00000 -0.00045 -0.00036 2.03170 A23 2.12441 0.00001 0.00000 -0.00112 -0.00103 2.12338 A24 1.85830 -0.00019 0.00000 0.17707 0.17203 2.03033 A25 2.12585 0.00011 0.00000 0.00181 0.00154 2.12740 A26 2.13223 -0.00082 0.00000 -0.01488 -0.00481 2.12742 A27 2.20181 0.00016 0.00000 -0.17213 -0.16375 2.03807 A28 0.48015 -0.00034 0.00000 -0.08825 -0.06617 0.41398 A29 2.02510 0.00071 0.00000 0.01305 0.00322 2.02832 D1 -0.06737 0.00004 0.00000 0.00974 0.01037 -0.05700 D2 3.07361 0.00002 0.00000 0.01002 0.01130 3.08491 D3 3.06889 0.00005 0.00000 0.01091 0.01103 3.07992 D4 -0.07331 0.00004 0.00000 0.01118 0.01195 -0.06136 D5 2.69122 0.00018 0.00000 -0.02348 -0.01361 2.67761 D6 -0.01629 -0.00003 0.00000 0.00426 0.00366 -0.01263 D7 3.12678 0.00010 0.00000 0.01863 0.01279 3.13957 D8 -0.45595 0.00020 0.00000 -0.02226 -0.01293 -0.46888 D9 3.11973 -0.00001 0.00000 0.00548 0.00434 3.12407 D10 -0.02039 0.00012 0.00000 0.01984 0.01347 -0.00692 D11 -0.28021 0.00004 0.00000 0.03636 0.03686 -0.24334 D12 2.88499 0.00002 0.00000 0.03252 0.03262 2.91762 D13 2.87852 0.00005 0.00000 0.03583 0.03675 2.91527 D14 -0.23946 0.00003 0.00000 0.03199 0.03251 -0.20695 D15 -0.00779 0.00002 0.00000 0.00258 0.00279 -0.00500 D16 3.13885 0.00000 0.00000 0.00110 0.00131 3.14016 D17 3.11607 0.00001 0.00000 0.00313 0.00292 3.11898 D18 -0.02048 -0.00001 0.00000 0.00165 0.00144 -0.01904 D19 0.16415 -0.00004 0.00000 -0.01857 -0.01895 0.14520 D20 -2.98994 -0.00002 0.00000 -0.01830 -0.01856 -3.00850 D21 -2.96073 -0.00003 0.00000 -0.01908 -0.01906 -2.97979 D22 0.16836 -0.00001 0.00000 -0.01882 -0.01867 0.14969 D23 -0.00644 -0.00001 0.00000 -0.00328 -0.00353 -0.00998 D24 -3.13487 -0.00003 0.00000 -0.00356 -0.00395 -3.13882 D25 3.13452 -0.00002 0.00000 -0.00299 -0.00257 3.13195 D26 0.00608 -0.00004 0.00000 -0.00328 -0.00299 0.00310 D27 0.25238 -0.00042 0.00000 -0.28716 -0.28716 -0.03478 D28 -1.02778 -0.00039 0.00000 -0.29078 -0.29424 -1.32202 D29 1.65522 -0.00019 0.00000 -0.25768 -0.26338 1.39184 D30 2.99768 0.00080 0.00000 0.03755 0.04671 3.04438 D31 -0.00615 0.00000 0.00000 -0.00182 -0.00202 -0.00817 D32 -3.13578 -0.00006 0.00000 -0.00398 -0.00418 -3.13997 D33 3.11099 0.00002 0.00000 0.00226 0.00246 3.11345 D34 -0.01865 -0.00004 0.00000 0.00010 0.00030 -0.01835 D35 0.17373 0.00004 0.00000 -0.02563 -0.02573 0.14800 D36 -2.44483 -0.00011 0.00000 -0.09383 -0.09553 -2.54036 D37 -2.96926 -0.00007 0.00000 -0.03919 -0.03437 -3.00363 D38 -2.94479 0.00002 0.00000 -0.02949 -0.02996 -2.97475 D39 0.71984 -0.00014 0.00000 -0.09769 -0.09976 0.62008 D40 0.19542 -0.00010 0.00000 -0.04305 -0.03861 0.15681 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.634099 0.001800 NO RMS Displacement 0.192768 0.001200 NO Predicted change in Energy=-2.304169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447296 -0.733723 1.535002 2 6 0 -1.814029 0.952187 0.998874 3 6 0 -0.152345 0.070613 2.594353 4 1 0 1.337606 -1.306872 1.785242 5 1 0 0.295195 0.005891 3.584446 6 16 0 2.744280 -1.400760 -2.996670 7 8 0 3.508086 -1.922169 -4.053207 8 8 0 1.701701 -1.810009 -2.146270 9 6 0 -1.312744 0.000061 -0.028286 10 6 0 -1.933613 -0.195823 -1.203111 11 1 0 -2.841665 0.309939 -1.493721 12 1 0 -1.573526 -0.887570 -1.951250 13 6 0 -2.751047 1.877851 0.735830 14 1 0 -3.208392 2.007635 -0.233262 15 1 0 -3.122684 2.572423 1.473498 16 6 0 -1.216709 0.856498 2.342396 17 1 0 -1.675036 1.465275 3.120873 18 6 0 -0.094514 -0.759834 0.302703 19 1 0 0.340118 -1.355334 -0.508555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871118 0.000000 3 C 1.459024 2.466560 0.000000 4 H 1.088013 3.956581 2.184509 0.000000 5 H 2.184121 3.468356 1.088470 2.459086 0.000000 6 S 5.124170 6.502224 6.466445 4.985401 7.161548 7 O 6.481428 7.881012 7.846017 6.259158 8.507281 8 O 4.035305 5.466445 5.426576 3.980263 6.173885 9 C 2.465776 1.487578 2.868752 3.467177 3.954408 10 C 3.668151 2.486154 4.202931 4.567883 5.284787 11 H 4.591259 2.771560 4.899190 5.552655 5.976631 12 H 4.032536 3.485080 4.858022 4.755195 5.910527 13 C 4.205757 1.343148 3.670622 5.287798 4.571481 14 H 4.899577 2.139246 4.592045 5.977157 5.554907 15 H 4.866122 2.136120 4.042064 5.919485 4.767084 16 C 2.439180 1.473431 1.346836 3.393393 2.133559 17 H 3.443090 2.187570 2.130937 4.306358 2.495298 18 C 1.346403 2.524362 2.438164 2.132637 3.392352 19 H 2.138694 3.498192 3.450200 2.501766 4.313654 6 7 8 9 10 6 S 0.000000 7 O 1.404114 0.000000 8 O 1.406284 2.629071 0.000000 9 C 5.218529 6.567751 4.104764 0.000000 10 C 5.152806 6.380862 4.087867 1.343153 0.000000 11 H 6.032257 7.200876 5.055905 2.140356 1.079262 12 H 4.472104 5.595658 3.408231 2.133937 1.080690 13 C 7.408067 8.749386 6.460168 2.485696 2.954286 14 H 7.395125 8.668702 6.507151 2.768726 2.724131 15 H 8.377939 9.732057 7.455409 3.485439 4.030051 16 C 7.020703 8.423087 5.981262 2.522467 3.767220 17 H 8.072722 9.476653 7.062056 3.492179 4.639283 18 C 4.399477 5.770935 3.213522 1.473458 2.442922 19 H 3.460170 4.787680 2.177785 2.190823 2.645133 11 12 13 14 15 11 H 0.000000 12 H 1.803203 0.000000 13 C 2.727169 4.031688 0.000000 14 H 2.146023 3.742523 1.079420 0.000000 15 H 3.741950 5.108850 1.079213 1.799823 0.000000 16 C 4.201785 4.648063 2.445078 3.453394 2.707789 17 H 4.897990 5.592193 2.648859 3.727675 2.456687 18 C 3.452302 2.698906 3.768573 4.200282 4.652366 19 H 3.723900 2.441763 4.642981 4.896658 5.598822 16 17 18 19 16 C 0.000000 17 H 1.089358 0.000000 18 C 2.834113 3.923167 0.000000 19 H 3.929864 5.018907 1.096204 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 -1.163600 -1.733639 -0.330799 2 6 0 -2.869275 0.506798 0.229945 3 6 0 -2.554907 -1.933759 0.060308 4 1 0 -0.551257 -2.621695 -0.472807 5 1 0 -2.910392 -2.959963 0.133134 6 16 0 3.610940 -0.009575 0.368126 7 8 0 5.003624 0.156693 0.302378 8 8 0 2.514639 -0.083698 -0.509521 9 6 0 -1.509484 0.707743 -0.338809 10 6 0 -1.046780 1.913079 -0.709123 11 1 0 -1.618943 2.824998 -0.632703 12 1 0 -0.060235 2.063036 -1.124011 13 6 0 -3.630729 1.522524 0.668731 14 1 0 -3.319272 2.555838 0.648642 15 1 0 -4.618680 1.388242 1.081794 16 6 0 -3.355231 -0.881440 0.317357 17 1 0 -4.395444 -1.012934 0.612936 18 6 0 -0.672729 -0.492854 -0.510519 19 1 0 0.369503 -0.318999 -0.802395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0563165 0.3267503 0.2929124 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 306.7129936956 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 0.038554 0.001062 0.019999 Ang= 4.98 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) = -0.148399266837E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9996 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 -0.000060205 -0.000127052 -0.000128569 2 6 -0.000081263 0.000043766 -0.000086578 3 6 0.000001586 -0.000137728 0.000014524 4 1 0.000035743 0.000019842 -0.000034874 5 1 0.000017269 0.000010636 -0.000008841 6 16 0.000031487 -0.000100483 -0.000109208 7 8 -0.000044731 0.000076896 0.000073480 8 8 0.000013743 -0.000001063 -0.000068975 9 6 -0.000093941 0.000044812 0.000055391 10 6 0.000042821 0.000073597 -0.000047788 11 1 0.000011141 0.000001525 0.000005292 12 1 -0.000043983 0.000025491 0.000032358 13 6 -0.000046622 -0.000052544 -0.000003514 14 1 0.000000369 -0.000009643 0.000003900 15 1 0.000002045 -0.000003554 -0.000001805 16 6 0.000046800 0.000144624 0.000048639 17 1 -0.000006938 -0.000016872 -0.000001635 18 6 -0.000137521 0.000233404 -0.000031098 19 1 0.000312199 -0.000225654 0.000289301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312199 RMS 0.000091832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245859 RMS 0.000067588 Search for a saddle point. Step number 96 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 85 92 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00015 0.00058 0.00086 0.00211 0.00537 Eigenvalues --- 0.00943 0.01037 0.01474 0.01678 0.01873 Eigenvalues --- 0.01955 0.01993 0.02249 0.02482 0.02915 Eigenvalues --- 0.03200 0.04412 0.04474 0.07401 0.07797 Eigenvalues --- 0.08542 0.08615 0.10197 0.10618 0.10737 Eigenvalues --- 0.10835 0.11107 0.11449 0.14742 0.14939 Eigenvalues --- 0.16009 0.17599 0.21026 0.26133 0.26424 Eigenvalues --- 0.26880 0.26953 0.27181 0.27957 0.27961 Eigenvalues --- 0.28117 0.36905 0.37830 0.39015 0.43244 Eigenvalues --- 0.50145 0.54671 0.61347 0.69518 0.75368 Eigenvalues --- 0.76794 Eigenvectors required to have negative eigenvalues: D30 D28 D29 R11 D27 1 -0.54816 -0.51264 -0.40475 0.22595 -0.19270 D11 D12 D8 D13 D5 1 -0.13734 -0.13006 0.12753 -0.12660 0.12626 RFO step: Lambda0=7.137494773D-06 Lambda=-5.34726814D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08783944 RMS(Int)= 0.00327243 Iteration 2 RMS(Cart)= 0.00309921 RMS(Int)= 0.00080344 Iteration 3 RMS(Cart)= 0.00003259 RMS(Int)= 0.00080319 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00080319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75716 0.00000 0.00000 -0.00010 -0.00008 2.75708 R2 2.05605 0.00001 0.00000 0.00001 0.00001 2.05606 R3 2.54433 -0.00017 0.00000 -0.00011 -0.00006 2.54428 R4 2.81112 -0.00001 0.00000 0.00005 0.00007 2.81119 R5 2.53818 -0.00001 0.00000 0.00017 0.00017 2.53835 R6 2.78438 0.00008 0.00000 -0.00001 -0.00009 2.78429 R7 2.05691 0.00000 0.00000 0.00003 0.00003 2.05694 R8 2.54515 0.00010 0.00000 -0.00032 -0.00037 2.54478 R9 2.65339 -0.00020 0.00000 -0.00088 -0.00088 2.65251 R10 2.65749 -0.00005 0.00000 -0.00015 -0.00015 2.65734 R11 10.90549 0.00008 0.00000 0.04569 0.04569 10.95117 R12 2.53819 -0.00001 0.00000 0.00021 0.00021 2.53840 R13 2.78443 0.00018 0.00000 0.00019 0.00022 2.78465 R14 2.03951 -0.00001 0.00000 -0.00010 -0.00010 2.03941 R15 2.04221 -0.00005 0.00000 0.00008 0.00008 2.04229 R16 2.03981 0.00000 0.00000 -0.00001 -0.00001 2.03979 R17 2.03942 0.00000 0.00000 -0.00004 -0.00004 2.03938 R18 2.05859 -0.00001 0.00000 0.00002 0.00002 2.05860 R19 2.07153 0.00003 0.00000 0.00080 0.00080 2.07232 A1 2.04848 0.00002 0.00000 -0.00062 -0.00067 2.04781 A2 2.10580 0.00002 0.00000 0.00056 0.00064 2.10644 A3 2.12890 -0.00004 0.00000 0.00007 0.00003 2.12893 A4 2.14238 -0.00002 0.00000 0.00004 0.00003 2.14241 A5 2.03917 -0.00004 0.00000 0.00092 0.00094 2.04011 A6 2.10151 0.00005 0.00000 -0.00092 -0.00094 2.10056 A7 2.04731 -0.00002 0.00000 -0.00016 -0.00017 2.04714 A8 2.10673 0.00002 0.00000 0.00025 0.00026 2.10699 A9 2.12915 0.00000 0.00000 -0.00008 -0.00009 2.12906 A10 2.41923 -0.00008 0.00000 0.00114 0.00114 2.42036 A11 0.18824 -0.00022 0.00000 0.00642 0.00642 0.19466 A12 2.14305 -0.00011 0.00000 -0.00019 -0.00019 2.14287 A13 2.04159 0.00002 0.00000 0.00143 0.00142 2.04301 A14 2.09838 0.00009 0.00000 -0.00119 -0.00119 2.09719 A15 2.16048 -0.00002 0.00000 0.00016 0.00016 2.16063 A16 2.14701 0.00003 0.00000 -0.00056 -0.00056 2.14645 A17 1.97566 -0.00001 0.00000 0.00040 0.00040 1.97606 A18 2.15828 -0.00001 0.00000 0.00007 0.00007 2.15835 A19 2.15306 0.00000 0.00000 -0.00001 -0.00001 2.15305 A20 1.97184 0.00001 0.00000 -0.00006 -0.00006 1.97178 A21 2.12804 -0.00002 0.00000 0.00044 0.00035 2.12839 A22 2.03170 0.00001 0.00000 -0.00015 -0.00011 2.03159 A23 2.12338 0.00001 0.00000 -0.00026 -0.00022 2.12317 A24 2.03033 -0.00004 0.00000 0.07879 0.07692 2.10725 A25 2.12740 0.00000 0.00000 -0.00015 -0.00031 2.12708 A26 2.12742 -0.00019 0.00000 0.00251 0.00545 2.13287 A27 2.03807 0.00005 0.00000 -0.06596 -0.06402 1.97405 A28 0.41398 -0.00002 0.00000 -0.03796 -0.03430 0.37968 A29 2.02832 0.00018 0.00000 -0.00237 -0.00514 2.02318 D1 -0.05700 0.00000 0.00000 0.00493 0.00516 -0.05184 D2 3.08491 -0.00001 0.00000 0.00501 0.00547 3.09037 D3 3.07992 0.00001 0.00000 0.00531 0.00533 3.08525 D4 -0.06136 0.00000 0.00000 0.00538 0.00563 -0.05573 D5 2.67761 0.00003 0.00000 0.01615 0.01841 2.69602 D6 -0.01263 -0.00001 0.00000 0.00108 0.00097 -0.01166 D7 3.13957 0.00001 0.00000 0.00247 0.00163 3.14120 D8 -0.46888 0.00004 0.00000 0.01654 0.01858 -0.45029 D9 3.12407 0.00001 0.00000 0.00147 0.00114 3.12521 D10 -0.00692 0.00002 0.00000 0.00286 0.00181 -0.00511 D11 -0.24334 0.00005 0.00000 0.02502 0.02523 -0.21811 D12 2.91762 0.00004 0.00000 0.02237 0.02244 2.94006 D13 2.91527 0.00004 0.00000 0.02276 0.02314 2.93841 D14 -0.20695 0.00003 0.00000 0.02011 0.02035 -0.18660 D15 -0.00500 0.00000 0.00000 0.00050 0.00059 -0.00441 D16 3.14016 -0.00001 0.00000 -0.00002 0.00006 3.14023 D17 3.11898 0.00001 0.00000 0.00286 0.00277 3.12175 D18 -0.01904 0.00000 0.00000 0.00233 0.00224 -0.01680 D19 0.14520 -0.00004 0.00000 -0.01489 -0.01501 0.13019 D20 -3.00850 0.00000 0.00000 -0.01169 -0.01179 -3.02029 D21 -2.97979 -0.00005 0.00000 -0.01710 -0.01706 -2.99685 D22 0.14969 -0.00001 0.00000 -0.01390 -0.01384 0.13586 D23 -0.00998 0.00002 0.00000 0.00201 0.00189 -0.00808 D24 -3.13882 -0.00002 0.00000 -0.00136 -0.00150 -3.14032 D25 3.13195 0.00001 0.00000 0.00209 0.00221 3.13416 D26 0.00310 -0.00003 0.00000 -0.00128 -0.00118 0.00192 D27 -0.03478 -0.00006 0.00000 -0.12449 -0.12449 -0.15927 D28 -1.32202 -0.00012 0.00000 -0.19738 -0.19830 -1.52032 D29 1.39184 -0.00010 0.00000 -0.16808 -0.16921 1.22263 D30 3.04438 0.00025 0.00000 -0.03827 -0.03621 3.00817 D31 -0.00817 0.00000 0.00000 -0.00005 -0.00012 -0.00829 D32 -3.13997 0.00001 0.00000 0.00040 0.00032 -3.13964 D33 3.11345 0.00001 0.00000 0.00271 0.00278 3.11623 D34 -0.01835 0.00002 0.00000 0.00315 0.00322 -0.01512 D35 0.14800 -0.00001 0.00000 -0.01397 -0.01410 0.13390 D36 -2.54036 -0.00002 0.00000 -0.06430 -0.06358 -2.60393 D37 -3.00363 -0.00003 0.00000 -0.01525 -0.01467 -3.01830 D38 -2.97475 -0.00001 0.00000 -0.01655 -0.01682 -2.99158 D39 0.62008 -0.00002 0.00000 -0.06689 -0.06630 0.55378 D40 0.15681 -0.00003 0.00000 -0.01784 -0.01739 0.13942 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.279400 0.001800 NO RMS Displacement 0.086841 0.001200 NO Predicted change in Energy=-2.558761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450729 -0.722898 1.607699 2 6 0 -1.807445 0.943738 1.000013 3 6 0 -0.188032 0.077757 2.646722 4 1 0 1.334025 -1.292784 1.888419 5 1 0 0.228631 0.017076 3.650469 6 16 0 2.623512 -1.403026 -3.111391 7 8 0 3.368855 -1.950993 -4.167054 8 8 0 1.624500 -1.801721 -2.205616 9 6 0 -1.255766 0.006969 -0.015428 10 6 0 -1.822602 -0.176701 -1.219305 11 1 0 -2.719323 0.328463 -1.543948 12 1 0 -1.425674 -0.857613 -1.958760 13 6 0 -2.756905 1.849553 0.713124 14 1 0 -3.189382 1.972737 -0.268162 15 1 0 -3.164881 2.532828 1.442060 16 6 0 -1.249830 0.855153 2.360923 17 1 0 -1.737563 1.459875 3.124564 18 6 0 -0.047514 -0.749799 0.357199 19 1 0 0.412638 -1.342336 -0.442644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871638 0.000000 3 C 1.458983 2.466591 0.000000 4 H 1.088019 3.957288 2.184047 0.000000 5 H 2.183986 3.468317 1.088484 2.458139 0.000000 6 S 5.239597 6.484160 6.576729 5.164594 7.312653 7 O 6.585701 7.865884 7.949516 6.422034 8.651472 8 O 4.133155 5.439839 5.510253 4.135760 6.288895 9 C 2.465638 1.487618 2.869165 3.467132 3.955039 10 C 3.668558 2.486159 4.205084 4.568137 5.287703 11 H 4.592110 2.771611 4.902245 5.553306 5.980749 12 H 4.032204 3.484961 4.859747 4.754587 5.913142 13 C 4.207931 1.343235 3.671127 5.290681 4.571586 14 H 4.902623 2.139359 4.592995 5.981277 5.555456 15 H 4.868247 2.136175 4.042304 5.922390 4.766760 16 C 2.439158 1.473383 1.346641 3.393110 2.133342 17 H 3.442963 2.187463 2.130641 4.305791 2.494827 18 C 1.346373 2.525596 2.438546 2.132631 3.392636 19 H 2.142210 3.498023 3.452774 2.507042 4.316878 6 7 8 9 10 6 S 0.000000 7 O 1.403649 0.000000 8 O 1.406205 2.629125 0.000000 9 C 5.159639 6.515884 4.045271 0.000000 10 C 4.985157 6.228047 3.936497 1.343264 0.000000 11 H 5.831022 7.010173 4.883061 2.140498 1.079209 12 H 4.245225 5.390691 3.202474 2.133756 1.080734 13 C 7.359013 8.705471 6.406836 2.485824 2.951764 14 H 7.298593 8.579481 6.416675 2.768932 2.718978 15 H 8.350471 9.708580 7.418357 3.485535 4.028167 16 C 7.074487 8.474739 6.014485 2.523192 3.769725 17 H 8.130332 9.532954 7.095934 3.493223 4.642716 18 C 4.426308 5.795111 3.235767 1.473575 2.442283 19 H 3.466101 4.793841 2.188084 2.187856 2.637842 11 12 13 14 15 11 H 0.000000 12 H 1.803434 0.000000 13 C 2.722040 4.029875 0.000000 14 H 2.133594 3.738939 1.079413 0.000000 15 H 3.738181 5.107398 1.079193 1.799767 0.000000 16 C 4.205334 4.650178 2.444453 3.452962 2.706719 17 H 4.902953 5.595374 2.646876 3.725774 2.453423 18 C 3.451894 2.697150 3.771487 4.204118 4.655163 19 H 3.716668 2.431657 4.644347 4.898439 5.600684 16 17 18 19 16 C 0.000000 17 H 1.089366 0.000000 18 C 2.834845 3.923930 0.000000 19 H 3.930999 5.020032 1.096627 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 -1.270077 -1.787878 -0.274794 2 6 0 -2.844534 0.565959 0.201490 3 6 0 -2.678927 -1.892524 0.089652 4 1 0 -0.713776 -2.715737 -0.390517 5 1 0 -3.099449 -2.892875 0.174846 6 16 0 3.613131 0.002269 0.360046 7 8 0 5.008602 0.123500 0.269523 8 8 0 2.506053 -0.122350 -0.498010 9 6 0 -1.457049 0.670151 -0.324851 10 6 0 -0.901886 1.838993 -0.685353 11 1 0 -1.412546 2.788182 -0.630952 12 1 0 0.105066 1.918296 -1.069730 13 6 0 -3.558466 1.637045 0.585358 14 1 0 -3.185917 2.649411 0.547233 15 1 0 -4.565771 1.572984 0.967316 16 6 0 -3.416942 -0.787501 0.308050 17 1 0 -4.469564 -0.848079 0.581978 18 6 0 -0.696359 -0.584387 -0.462349 19 1 0 0.360058 -0.476847 -0.736228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0837724 0.3268514 0.2921050 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 306.8397480636 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.016122 0.000535 0.008694 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148734983521E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9996 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 0.000139251 -0.000308179 -0.000349384 2 6 -0.000066416 0.000044385 -0.000117924 3 6 0.000188202 -0.000255380 -0.000011398 4 1 0.000060656 0.000001723 -0.000038189 5 1 0.000044228 0.000014944 -0.000002226 6 16 -0.000134433 0.000055888 0.000163129 7 8 0.000158989 -0.000074036 -0.000220729 8 8 -0.000083036 0.000045357 0.000049314 9 6 -0.000185568 0.000252444 0.000066342 10 6 -0.000023378 0.000061297 0.000006049 11 1 0.000000353 0.000003021 0.000003622 12 1 0.000041071 -0.000035422 -0.000010407 13 6 -0.000038485 -0.000024441 -0.000009303 14 1 -0.000002463 -0.000003433 0.000000718 15 1 -0.000002295 -0.000000590 0.000000861 16 6 -0.000188263 0.000101887 -0.000011801 17 1 0.000020932 0.000041196 0.000001379 18 6 -0.000440763 0.000286803 -0.000250698 19 1 0.000511419 -0.000207465 0.000730645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730645 RMS 0.000179745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513122 RMS 0.000123970 Search for a saddle point. Step number 97 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 87 88 89 94 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00085 0.00009 0.00088 0.00176 0.00520 Eigenvalues --- 0.00943 0.01017 0.01516 0.01680 0.01872 Eigenvalues --- 0.01957 0.01992 0.02248 0.02481 0.02929 Eigenvalues --- 0.03177 0.04412 0.04473 0.07322 0.07771 Eigenvalues --- 0.08541 0.08614 0.10197 0.10618 0.10735 Eigenvalues --- 0.10835 0.11105 0.11376 0.14749 0.14936 Eigenvalues --- 0.15996 0.17595 0.20861 0.26130 0.26423 Eigenvalues --- 0.26879 0.26952 0.27172 0.27957 0.27961 Eigenvalues --- 0.28117 0.36892 0.37825 0.39015 0.43229 Eigenvalues --- 0.50137 0.54650 0.61327 0.69503 0.75368 Eigenvalues --- 0.76793 Eigenvectors required to have negative eigenvalues: D30 R11 D27 A27 A24 1 -0.69394 0.30052 0.28644 0.27140 -0.23177 D28 D8 D5 D11 D13 1 -0.14894 0.14130 0.14003 -0.13719 -0.12951 RFO step: Lambda0=2.725069369D-05 Lambda=-6.22882485D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07234295 RMS(Int)= 0.02895912 Iteration 2 RMS(Cart)= 0.02090943 RMS(Int)= 0.00105697 Iteration 3 RMS(Cart)= 0.00118395 RMS(Int)= 0.00057242 Iteration 4 RMS(Cart)= 0.00000419 RMS(Int)= 0.00057242 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75708 -0.00008 0.00000 -0.00094 -0.00089 2.75619 R2 2.05606 0.00004 0.00000 0.00017 0.00017 2.05623 R3 2.54428 -0.00039 0.00000 0.00016 0.00024 2.54452 R4 2.81119 -0.00006 0.00000 -0.00015 -0.00018 2.81101 R5 2.53835 0.00001 0.00000 0.00041 0.00041 2.53876 R6 2.78429 0.00011 0.00000 -0.00003 -0.00013 2.78416 R7 2.05694 0.00001 0.00000 0.00014 0.00014 2.05707 R8 2.54478 0.00034 0.00000 0.00081 0.00076 2.54554 R9 2.65251 0.00031 0.00000 0.00142 0.00142 2.65393 R10 2.65734 0.00008 0.00000 0.00044 0.00044 2.65778 R11 10.95117 -0.00003 0.00000 0.08657 0.08657 11.03775 R12 2.53840 -0.00001 0.00000 0.00043 0.00043 2.53883 R13 2.78465 0.00027 0.00000 -0.00049 -0.00046 2.78420 R14 2.03941 0.00000 0.00000 -0.00003 -0.00003 2.03938 R15 2.04229 0.00004 0.00000 -0.00042 -0.00042 2.04187 R16 2.03979 0.00000 0.00000 0.00001 0.00001 2.03980 R17 2.03938 0.00000 0.00000 -0.00003 -0.00003 2.03935 R18 2.05860 0.00001 0.00000 0.00019 0.00019 2.05880 R19 2.07232 -0.00021 0.00000 0.00037 0.00037 2.07269 A1 2.04781 0.00008 0.00000 0.00082 0.00076 2.04857 A2 2.10644 -0.00008 0.00000 -0.00052 -0.00040 2.10603 A3 2.12893 0.00000 0.00000 -0.00030 -0.00036 2.12857 A4 2.14241 0.00003 0.00000 0.00034 0.00039 2.14280 A5 2.04011 -0.00011 0.00000 0.00131 0.00121 2.04132 A6 2.10056 0.00008 0.00000 -0.00162 -0.00157 2.09899 A7 2.04714 -0.00003 0.00000 0.00019 0.00019 2.04733 A8 2.10699 0.00001 0.00000 0.00008 0.00008 2.10707 A9 2.12906 0.00002 0.00000 -0.00027 -0.00027 2.12879 A10 2.42036 0.00016 0.00000 -0.00254 -0.00254 2.41782 A11 0.19466 0.00009 0.00000 0.05009 0.05009 0.24475 A12 2.14287 0.00003 0.00000 0.00013 0.00016 2.14303 A13 2.04301 -0.00003 0.00000 0.00131 0.00127 2.04428 A14 2.09719 -0.00001 0.00000 -0.00140 -0.00138 2.09581 A15 2.16063 0.00002 0.00000 0.00018 0.00018 2.16082 A16 2.14645 -0.00004 0.00000 -0.00061 -0.00061 2.14584 A17 1.97606 0.00003 0.00000 0.00043 0.00043 1.97649 A18 2.15835 0.00000 0.00000 0.00023 0.00023 2.15858 A19 2.15305 0.00000 0.00000 -0.00006 -0.00006 2.15299 A20 1.97178 0.00000 0.00000 -0.00017 -0.00017 1.97161 A21 2.12839 0.00001 0.00000 0.00130 0.00115 2.12954 A22 2.03159 -0.00001 0.00000 -0.00031 -0.00024 2.03135 A23 2.12317 -0.00001 0.00000 -0.00097 -0.00090 2.12227 A24 2.10725 -0.00033 0.00000 0.03691 0.03459 2.14183 A25 2.12708 0.00019 0.00000 0.00220 0.00183 2.12891 A26 2.13287 -0.00051 0.00000 -0.00614 -0.00356 2.12932 A27 1.97405 0.00014 0.00000 -0.01889 -0.01759 1.95646 A28 0.37968 0.00005 0.00000 -0.05230 -0.05102 0.32866 A29 2.02318 0.00032 0.00000 0.00397 0.00175 2.02493 D1 -0.05184 0.00002 0.00000 0.00972 0.00987 -0.04197 D2 3.09037 0.00000 0.00000 0.00959 0.00992 3.10029 D3 3.08525 0.00003 0.00000 0.00909 0.00909 3.09434 D4 -0.05573 0.00001 0.00000 0.00897 0.00914 -0.04658 D5 2.69602 0.00005 0.00000 0.05832 0.05951 2.75552 D6 -0.01166 0.00001 0.00000 0.00693 0.00689 -0.00477 D7 3.14120 0.00001 0.00000 0.00404 0.00384 -3.13814 D8 -0.45029 0.00006 0.00000 0.05766 0.05869 -0.39160 D9 3.12521 0.00002 0.00000 0.00628 0.00608 3.13129 D10 -0.00511 0.00002 0.00000 0.00339 0.00303 -0.00208 D11 -0.21811 0.00004 0.00000 0.04344 0.04360 -0.17451 D12 2.94006 0.00004 0.00000 0.03999 0.04004 2.98010 D13 2.93841 0.00004 0.00000 0.04058 0.04086 2.97927 D14 -0.18660 0.00005 0.00000 0.03713 0.03730 -0.14930 D15 -0.00441 0.00001 0.00000 0.00070 0.00076 -0.00364 D16 3.14023 0.00000 0.00000 -0.00009 -0.00002 3.14020 D17 3.12175 0.00000 0.00000 0.00368 0.00361 3.12537 D18 -0.01680 -0.00001 0.00000 0.00290 0.00283 -0.01397 D19 0.13019 -0.00002 0.00000 -0.02341 -0.02351 0.10668 D20 -3.02029 -0.00004 0.00000 -0.02198 -0.02207 -3.04235 D21 -2.99685 -0.00001 0.00000 -0.02622 -0.02619 -3.02304 D22 0.13586 -0.00003 0.00000 -0.02479 -0.02475 0.11111 D23 -0.00808 -0.00001 0.00000 0.00011 0.00001 -0.00808 D24 -3.14032 0.00001 0.00000 -0.00140 -0.00152 3.14135 D25 3.13416 -0.00002 0.00000 -0.00002 0.00006 3.13422 D26 0.00192 0.00000 0.00000 -0.00153 -0.00146 0.00046 D27 -0.15927 -0.00007 0.00000 -0.17751 -0.17751 -0.33678 D28 -1.52032 -0.00020 0.00000 -0.36134 -0.36225 -1.88257 D29 1.22263 -0.00014 0.00000 -0.31066 -0.31125 0.91138 D30 3.00817 0.00038 0.00000 -0.24750 -0.24599 2.76218 D31 -0.00829 0.00000 0.00000 0.00152 0.00147 -0.00682 D32 -3.13964 0.00000 0.00000 0.00081 0.00076 -3.13888 D33 3.11623 0.00000 0.00000 0.00510 0.00515 3.12138 D34 -0.01512 0.00000 0.00000 0.00440 0.00445 -0.01068 D35 0.13390 -0.00002 0.00000 -0.03006 -0.03021 0.10369 D36 -2.60393 0.00005 0.00000 -0.09026 -0.08928 -2.69322 D37 -3.01830 -0.00003 0.00000 -0.02740 -0.02737 -3.04566 D38 -2.99158 -0.00002 0.00000 -0.03343 -0.03368 -3.02526 D39 0.55378 0.00005 0.00000 -0.09363 -0.09276 0.46102 D40 0.13942 -0.00003 0.00000 -0.03077 -0.03084 0.10858 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.289365 0.001800 NO RMS Displacement 0.080960 0.001200 NO Predicted change in Energy=-2.739999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462185 -0.695538 1.645742 2 6 0 -1.818239 0.933528 1.011955 3 6 0 -0.207173 0.087137 2.678522 4 1 0 1.346121 -1.258424 1.938652 5 1 0 0.194767 0.028694 3.688465 6 16 0 2.539060 -1.454668 -3.237932 7 8 0 3.315638 -2.104118 -4.211316 8 8 0 1.583748 -1.784169 -2.259732 9 6 0 -1.214629 0.035825 -0.009079 10 6 0 -1.730239 -0.115925 -1.240372 11 1 0 -2.618627 0.390094 -1.585873 12 1 0 -1.295365 -0.769084 -1.983188 13 6 0 -2.800989 1.803592 0.725509 14 1 0 -3.226142 1.923340 -0.259399 15 1 0 -3.246423 2.458151 1.458837 16 6 0 -1.278995 0.846595 2.380280 17 1 0 -1.789877 1.436564 3.140461 18 6 0 -0.010434 -0.716019 0.385076 19 1 0 0.473590 -1.299296 -0.407722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873304 0.000000 3 C 1.458511 2.467662 0.000000 4 H 1.088108 3.959368 2.184185 0.000000 5 H 2.183745 3.469095 1.088557 2.458482 0.000000 6 S 5.360966 6.538431 6.702491 5.315886 7.461304 7 O 6.665690 7.928843 8.042492 6.512781 8.757584 8 O 4.206631 5.446405 5.576337 4.237842 6.371561 9 C 2.466785 1.487524 2.870679 3.467877 3.957054 10 C 3.670466 2.486378 4.209358 4.568970 5.293392 11 H 4.594925 2.772121 4.908356 5.555098 5.988693 12 H 4.032806 3.484705 4.863005 4.753707 5.918158 13 C 4.211981 1.343451 3.672651 5.295864 4.572082 14 H 4.908344 2.139687 4.595345 5.988375 5.556792 15 H 4.871802 2.136326 4.043066 5.927445 4.766056 16 C 2.439144 1.473314 1.347043 3.393725 2.133608 17 H 3.442649 2.187324 2.130562 4.306018 2.494238 18 C 1.346502 2.526290 2.437963 2.132614 3.392505 19 H 2.140413 3.500495 3.451165 2.503688 4.315096 6 7 8 9 10 6 S 0.000000 7 O 1.404399 0.000000 8 O 1.406438 2.628782 0.000000 9 C 5.170807 6.539226 4.026007 0.000000 10 C 4.899938 6.183874 3.847680 1.343489 0.000000 11 H 5.721380 6.951946 4.779274 2.140794 1.079194 12 H 4.092337 5.292280 3.065316 2.133425 1.080513 13 C 7.405488 8.778131 6.403875 2.486194 2.948854 14 H 7.315747 8.639037 6.393903 2.769758 2.712681 15 H 8.416745 9.799264 7.426680 3.485775 4.026215 16 C 7.172005 8.559586 6.053588 2.523990 3.773485 17 H 8.233032 9.625557 7.135583 3.494650 4.648169 18 C 4.491292 5.840924 3.267624 1.473334 2.441295 19 H 3.507192 4.815839 2.213028 2.188960 2.636386 11 12 13 14 15 11 H 0.000000 12 H 1.803490 0.000000 13 C 2.715459 4.027730 0.000000 14 H 2.116471 3.734769 1.079416 0.000000 15 H 3.733797 5.105801 1.079180 1.799658 0.000000 16 C 4.211102 4.653014 2.443477 3.452343 2.704985 17 H 4.911227 5.600107 2.643681 3.722748 2.448065 18 C 3.451202 2.694909 3.775120 4.209792 4.658320 19 H 3.715358 2.427430 4.651343 4.908707 5.607222 16 17 18 19 16 C 0.000000 17 H 1.089468 0.000000 18 C 2.834052 3.923287 0.000000 19 H 3.930567 5.019743 1.096822 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 -1.339252 -1.815991 -0.224581 2 6 0 -2.857792 0.591783 0.165976 3 6 0 -2.761421 -1.872944 0.093924 4 1 0 -0.809227 -2.761669 -0.318109 5 1 0 -3.214945 -2.858854 0.179096 6 16 0 3.655423 0.046610 0.344542 7 8 0 5.051314 0.033223 0.190762 8 8 0 2.506199 -0.125302 -0.447795 9 6 0 -1.441520 0.647922 -0.285408 10 6 0 -0.822513 1.798727 -0.597565 11 1 0 -1.297107 2.766958 -0.553417 12 1 0 0.205304 1.842292 -0.928024 13 6 0 -3.564150 1.689742 0.482845 14 1 0 -3.164776 2.691613 0.439350 15 1 0 -4.592101 1.660065 0.810051 16 6 0 -3.472625 -0.742904 0.272035 17 1 0 -4.535447 -0.768894 0.510096 18 6 0 -0.721472 -0.632411 -0.399382 19 1 0 0.345885 -0.564186 -0.642514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1408076 0.3221095 0.2870750 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 306.5593376129 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene\optTS_xylylene_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007545 0.000269 0.004407 Ang= 1.00 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) = -0.148945599069E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9996 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 0.000000576 -0.000356546 -0.000439083 2 6 -0.000095829 0.000098941 -0.000038045 3 6 -0.000144008 0.000157041 0.000007377 4 1 0.000002158 0.000004529 0.000006943 5 1 -0.000000025 0.000002959 -0.000020876 6 16 0.000107703 -0.000330979 -0.000176375 7 8 -0.000166279 0.000233653 0.000228402 8 8 -0.000109919 0.000192621 0.000094082 9 6 -0.000240083 0.000128972 -0.000046921 10 6 -0.000085758 0.000118121 0.000151762 11 1 0.000004062 0.000001522 0.000021607 12 1 0.000171329 -0.000151870 -0.000105233 13 6 0.000019232 -0.000059351 -0.000016283 14 1 0.000004924 -0.000017301 -0.000000338 15 1 0.000001941 -0.000000589 0.000000727 16 6 0.000175539 -0.000125366 0.000119259 17 1 0.000038332 0.000020763 -0.000016938 18 6 0.000071014 0.000099787 -0.000272892 19 1 0.000245091 -0.000016907 0.000502825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502825 RMS 0.000155929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577549 RMS 0.000115712 Search for a saddle point. Step number 98 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 89 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00100 0.00005 0.00075 0.00155 0.00507 Eigenvalues --- 0.00942 0.01017 0.01530 0.01680 0.01872 Eigenvalues --- 0.01959 0.01990 0.02248 0.02480 0.02935 Eigenvalues --- 0.03152 0.04412 0.04473 0.07266 0.07758 Eigenvalues --- 0.08541 0.08614 0.10194 0.10615 0.10731 Eigenvalues --- 0.10834 0.11086 0.11247 0.14760 0.14931 Eigenvalues --- 0.15969 0.17590 0.20694 0.26129 0.26423 Eigenvalues --- 0.26878 0.26951 0.27161 0.27957 0.27960 Eigenvalues --- 0.28117 0.36876 0.37815 0.39013 0.43221 Eigenvalues --- 0.50134 0.54640 0.61303 0.69492 0.75368 Eigenvalues --- 0.76791 Eigenvectors required to have negative eigenvalues: D30 D27 A27 A24 R11 1 -0.64611 0.44996 0.30572 -0.28709 0.22715 D29 D11 D13 D39 D12 1 0.12308 -0.11049 -0.10668 0.10315 -0.09934 RFO step: Lambda0=3.405667188D-05 Lambda=-2.32845105D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06152907 RMS(Int)= 0.00585981 Iteration 2 RMS(Cart)= 0.00462615 RMS(Int)= 0.00048115 Iteration 3 RMS(Cart)= 0.00002717 RMS(Int)= 0.00048075 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00048075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75619 0.00008 0.00000 0.00037 0.00037 2.75656 R2 2.05623 0.00000 0.00000 0.00001 0.00001 2.05624 R3 2.54452 -0.00040 0.00000 -0.00029 -0.00029 2.54423 R4 2.81101 -0.00002 0.00000 0.00021 0.00019 2.81121 R5 2.53876 -0.00007 0.00000 -0.00002 -0.00002 2.53873 R6 2.78416 0.00011 0.00000 -0.00001 -0.00001 2.78415 R7 2.05707 -0.00002 0.00000 -0.00009 -0.00009 2.05698 R8 2.54554 -0.00013 0.00000 -0.00052 -0.00052 2.54503 R9 2.65393 -0.00012 0.00000 -0.00104 -0.00104 2.65289 R10 2.65778 0.00009 0.00000 -0.00070 -0.00070 2.65708 R11 11.03775 -0.00023 0.00000 0.03750 0.03750 11.07525 R12 2.53883 -0.00009 0.00000 -0.00002 -0.00002 2.53881 R13 2.78420 0.00012 0.00000 0.00005 0.00005 2.78425 R14 2.03938 -0.00001 0.00000 0.00004 0.00004 2.03942 R15 2.04187 0.00023 0.00000 -0.00054 -0.00054 2.04133 R16 2.03980 0.00000 0.00000 0.00006 0.00006 2.03986 R17 2.03935 0.00000 0.00000 0.00002 0.00002 2.03937 R18 2.05880 -0.00002 0.00000 -0.00002 -0.00002 2.05878 R19 2.07269 -0.00025 0.00000 -0.00006 -0.00006 2.07263 A1 2.04857 0.00001 0.00000 -0.00015 -0.00015 2.04842 A2 2.10603 -0.00005 0.00000 0.00023 0.00024 2.10628 A3 2.12857 0.00003 0.00000 -0.00008 -0.00008 2.12849 A4 2.14280 -0.00002 0.00000 -0.00026 -0.00024 2.14256 A5 2.04132 -0.00009 0.00000 0.00035 0.00030 2.04162 A6 2.09899 0.00011 0.00000 -0.00006 -0.00004 2.09895 A7 2.04733 -0.00002 0.00000 -0.00010 -0.00009 2.04724 A8 2.10707 0.00004 0.00000 0.00004 0.00003 2.10709 A9 2.12879 -0.00001 0.00000 0.00006 0.00007 2.12886 A10 2.41782 0.00058 0.00000 0.00383 0.00383 2.42165 A11 0.24475 0.00036 0.00000 0.04082 0.04082 0.28558 A12 2.14303 0.00018 0.00000 -0.00049 -0.00050 2.14253 A13 2.04428 -0.00003 0.00000 0.00047 0.00049 2.04477 A14 2.09581 -0.00015 0.00000 0.00002 0.00001 2.09582 A15 2.16082 0.00004 0.00000 -0.00029 -0.00029 2.16053 A16 2.14584 -0.00011 0.00000 0.00042 0.00042 2.14626 A17 1.97649 0.00008 0.00000 -0.00013 -0.00013 1.97637 A18 2.15858 -0.00002 0.00000 -0.00009 -0.00009 2.15849 A19 2.15299 0.00001 0.00000 0.00002 0.00002 2.15301 A20 1.97161 0.00001 0.00000 0.00007 0.00007 1.97168 A21 2.12954 0.00002 0.00000 0.00034 0.00033 2.12987 A22 2.03135 0.00000 0.00000 -0.00024 -0.00023 2.03112 A23 2.12227 -0.00002 0.00000 -0.00010 -0.00010 2.12217 A24 2.14183 -0.00014 0.00000 -0.05503 -0.05370 2.08813 A25 2.12891 0.00011 0.00000 -0.00004 -0.00008 2.12883 A26 2.12932 -0.00024 0.00000 -0.01061 -0.01232 2.11700 A27 1.95646 0.00004 0.00000 0.06228 0.06097 2.01742 A28 0.32866 0.00004 0.00000 -0.02599 -0.02398 0.30468 A29 2.02493 0.00013 0.00000 0.01066 0.01241 2.03734 D1 -0.04197 0.00000 0.00000 0.00292 0.00279 -0.03918 D2 3.10029 0.00001 0.00000 0.00181 0.00153 3.10183 D3 3.09434 0.00003 0.00000 0.00558 0.00558 3.09992 D4 -0.04658 0.00004 0.00000 0.00447 0.00433 -0.04225 D5 2.75552 -0.00001 0.00000 0.03401 0.03354 2.78907 D6 -0.00477 -0.00006 0.00000 -0.00263 -0.00260 -0.00738 D7 -3.13814 -0.00001 0.00000 -0.00318 -0.00357 3.14147 D8 -0.39160 0.00002 0.00000 0.03679 0.03647 -0.35513 D9 3.13129 -0.00002 0.00000 0.00015 0.00032 3.13161 D10 -0.00208 0.00002 0.00000 -0.00040 -0.00065 -0.00273 D11 -0.17451 0.00002 0.00000 0.01315 0.01300 -0.16151 D12 2.98010 0.00002 0.00000 0.01303 0.01298 2.99307 D13 2.97927 0.00003 0.00000 0.01113 0.01087 2.99014 D14 -0.14930 0.00002 0.00000 0.01102 0.01085 -0.13846 D15 -0.00364 0.00001 0.00000 -0.00013 -0.00019 -0.00383 D16 3.14020 0.00001 0.00000 -0.00018 -0.00024 3.13997 D17 3.12537 0.00000 0.00000 0.00195 0.00201 3.12738 D18 -0.01397 0.00000 0.00000 0.00191 0.00196 -0.01201 D19 0.10668 -0.00003 0.00000 -0.00975 -0.00969 0.09700 D20 -3.04235 -0.00003 0.00000 -0.00987 -0.00980 -3.05216 D21 -3.02304 -0.00003 0.00000 -0.01172 -0.01176 -3.03480 D22 0.11111 -0.00003 0.00000 -0.01183 -0.01188 0.09923 D23 -0.00808 0.00001 0.00000 0.00204 0.00213 -0.00594 D24 3.14135 0.00001 0.00000 0.00217 0.00225 -3.13959 D25 3.13422 0.00001 0.00000 0.00088 0.00082 3.13504 D26 0.00046 0.00001 0.00000 0.00100 0.00094 0.00140 D27 -0.33678 -0.00007 0.00000 0.01632 0.01632 -0.32046 D28 -1.88257 -0.00011 0.00000 -0.12641 -0.12581 -2.00838 D29 0.91138 -0.00005 0.00000 -0.10246 -0.10203 0.80935 D30 2.76218 0.00022 0.00000 -0.24095 -0.24198 2.52020 D31 -0.00682 -0.00001 0.00000 0.00139 0.00143 -0.00539 D32 -3.13888 -0.00002 0.00000 0.00134 0.00138 -3.13749 D33 3.12138 0.00000 0.00000 0.00151 0.00146 3.12285 D34 -0.01068 -0.00001 0.00000 0.00146 0.00142 -0.00926 D35 0.10369 0.00003 0.00000 -0.00524 -0.00511 0.09858 D36 -2.69322 0.00003 0.00000 -0.01628 -0.01768 -2.71090 D37 -3.04566 -0.00001 0.00000 -0.00481 -0.00429 -3.04996 D38 -3.02526 0.00003 0.00000 -0.00534 -0.00513 -3.03039 D39 0.46102 0.00002 0.00000 -0.01639 -0.01770 0.44332 D40 0.10858 -0.00002 0.00000 -0.00492 -0.00431 0.10426 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.246106 0.001800 NO RMS Displacement 0.065067 0.001200 NO Predicted change in Energy= 4.585751D-06 Optimization stopped. -- Number of steps exceeded, NStep= 98 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4587 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3463 -DE/DX = -0.0004 ! ! R4 R(2,9) 1.4876 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3434 -DE/DX = -0.0001 ! ! R6 R(2,16) 1.4733 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.0885 -DE/DX = 0.0 ! ! R8 R(3,16) 1.3468 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.4038 -DE/DX = -0.0001 ! ! R10 R(6,8) 1.4061 -DE/DX = 0.0001 ! ! R11 R(7,18) 5.8608 -DE/DX = -0.0002 ! ! R12 R(9,10) 1.3435 -DE/DX = -0.0001 ! ! R13 R(9,18) 1.4734 -DE/DX = 0.0001 ! ! R14 R(10,11) 1.0792 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0802 -DE/DX = 0.0002 ! ! R16 R(13,14) 1.0794 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0792 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0895 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0968 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 117.3656 -DE/DX = 0.0 ! ! A2 A(3,1,18) 120.6807 -DE/DX = 0.0 ! ! A3 A(4,1,18) 121.9535 -DE/DX = 0.0 ! ! A4 A(9,2,13) 122.7599 -DE/DX = 0.0 ! ! A5 A(9,2,16) 116.9764 -DE/DX = -0.0001 ! ! A6 A(13,2,16) 120.2612 -DE/DX = 0.0001 ! ! A7 A(1,3,5) 117.298 -DE/DX = 0.0 ! ! A8 A(1,3,16) 120.7276 -DE/DX = 0.0 ! ! A9 A(5,3,16) 121.9744 -DE/DX = 0.0 ! ! A10 A(7,6,8) 138.7503 -DE/DX = 0.0006 ! ! A11 A(6,7,18) 16.3625 -DE/DX = 0.0004 ! ! A12 A(2,9,10) 122.7578 -DE/DX = 0.0002 ! ! A13 A(2,9,18) 117.1565 -DE/DX = 0.0 ! ! A14 A(10,9,18) 120.0816 -DE/DX = -0.0002 ! ! A15 A(9,10,11) 123.789 -DE/DX = 0.0 ! ! A16 A(9,10,12) 122.9716 -DE/DX = -0.0001 ! ! A17 A(11,10,12) 113.2375 -DE/DX = 0.0001 ! ! A18 A(2,13,14) 123.6724 -DE/DX = 0.0 ! ! A19 A(2,13,15) 123.3585 -DE/DX = 0.0 ! ! A20 A(14,13,15) 112.9691 -DE/DX = 0.0 ! ! A21 A(2,16,3) 122.0327 -DE/DX = 0.0 ! ! A22 A(2,16,17) 116.3745 -DE/DX = 0.0 ! ! A23 A(3,16,17) 121.5913 -DE/DX = 0.0 ! ! A24 A(1,18,7) 119.6411 -DE/DX = -0.0001 ! ! A25 A(1,18,9) 121.9731 -DE/DX = 0.0001 ! ! A26 A(1,18,19) 121.2949 -DE/DX = -0.0002 ! ! A27 A(7,18,9) 115.5897 -DE/DX = 0.0 ! ! A28 A(7,18,19) 17.4571 -DE/DX = 0.0 ! ! A29 A(9,18,19) 116.7308 -DE/DX = 0.0001 ! ! D1 D(4,1,3,5) -2.245 -DE/DX = 0.0 ! ! D2 D(4,1,3,16) 177.7216 -DE/DX = 0.0 ! ! D3 D(18,1,3,5) 177.6123 -DE/DX = 0.0 ! ! D4 D(18,1,3,16) -2.421 -DE/DX = 0.0 ! ! D5 D(3,1,18,7) 159.8017 -DE/DX = 0.0 ! ! D6 D(3,1,18,9) -0.4226 -DE/DX = -0.0001 ! ! D7 D(3,1,18,19) 179.9931 -DE/DX = 0.0 ! ! D8 D(4,1,18,7) -20.3476 -DE/DX = 0.0 ! ! D9 D(4,1,18,9) 179.4281 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) -0.1562 -DE/DX = 0.0 ! ! D11 D(13,2,9,10) -9.2539 -DE/DX = 0.0 ! ! D12 D(13,2,9,18) 171.4905 -DE/DX = 0.0 ! ! D13 D(16,2,9,10) 171.3225 -DE/DX = 0.0 ! ! D14 D(16,2,9,18) -7.9331 -DE/DX = 0.0 ! ! D15 D(9,2,13,14) -0.2195 -DE/DX = 0.0 ! ! D16 D(9,2,13,15) 179.9069 -DE/DX = 0.0 ! ! D17 D(16,2,13,14) 179.1858 -DE/DX = 0.0 ! ! D18 D(16,2,13,15) -0.6879 -DE/DX = 0.0 ! ! D19 D(9,2,16,3) 5.5574 -DE/DX = 0.0 ! ! D20 D(9,2,16,17) -174.8757 -DE/DX = 0.0 ! ! D21 D(13,2,16,3) -173.8813 -DE/DX = 0.0 ! ! D22 D(13,2,16,17) 5.6855 -DE/DX = 0.0 ! ! D23 D(1,3,16,2) -0.3406 -DE/DX = 0.0 ! ! D24 D(1,3,16,17) -179.885 -DE/DX = 0.0 ! ! D25 D(5,3,16,2) 179.6245 -DE/DX = 0.0 ! ! D26 D(5,3,16,17) 0.0801 -DE/DX = 0.0 ! ! D27 D(8,6,7,18) -18.3611 -DE/DX = -0.0001 ! ! D28 D(6,7,18,1) -115.0718 -DE/DX = -0.0001 ! ! D29 D(6,7,18,9) 46.3724 -DE/DX = -0.0001 ! ! D30 D(6,7,18,19) 144.3965 -DE/DX = 0.0002 ! ! D31 D(2,9,10,11) -0.3087 -DE/DX = 0.0 ! ! D32 D(2,9,10,12) -179.7652 -DE/DX = 0.0 ! ! D33 D(18,9,10,11) 178.9259 -DE/DX = 0.0 ! ! D34 D(18,9,10,12) -0.5306 -DE/DX = 0.0 ! ! D35 D(2,9,18,1) 5.6481 -DE/DX = 0.0 ! ! D36 D(2,9,18,7) -155.323 -DE/DX = 0.0 ! ! D37 D(2,9,18,19) -174.7496 -DE/DX = 0.0 ! ! D38 D(10,9,18,1) -173.6285 -DE/DX = 0.0 ! ! D39 D(10,9,18,7) 25.4004 -DE/DX = 0.0 ! ! D40 D(10,9,18,19) 5.9738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462185 -0.695538 1.645742 2 6 0 -1.818239 0.933528 1.011955 3 6 0 -0.207173 0.087137 2.678522 4 1 0 1.346121 -1.258424 1.938652 5 1 0 0.194767 0.028694 3.688465 6 16 0 2.539060 -1.454668 -3.237932 7 8 0 3.315638 -2.104118 -4.211316 8 8 0 1.583748 -1.784169 -2.259732 9 6 0 -1.214629 0.035825 -0.009079 10 6 0 -1.730239 -0.115925 -1.240372 11 1 0 -2.618627 0.390094 -1.585873 12 1 0 -1.295365 -0.769084 -1.983188 13 6 0 -2.800989 1.803592 0.725509 14 1 0 -3.226142 1.923340 -0.259399 15 1 0 -3.246423 2.458151 1.458837 16 6 0 -1.278995 0.846595 2.380280 17 1 0 -1.789877 1.436564 3.140461 18 6 0 -0.010434 -0.716019 0.385076 19 1 0 0.473590 -1.299296 -0.407722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873304 0.000000 3 C 1.458511 2.467662 0.000000 4 H 1.088108 3.959368 2.184185 0.000000 5 H 2.183745 3.469095 1.088557 2.458482 0.000000 6 S 5.360966 6.538431 6.702491 5.315886 7.461304 7 O 6.665690 7.928843 8.042492 6.512781 8.757584 8 O 4.206631 5.446405 5.576337 4.237842 6.371561 9 C 2.466785 1.487524 2.870679 3.467877 3.957054 10 C 3.670466 2.486378 4.209358 4.568970 5.293392 11 H 4.594925 2.772121 4.908356 5.555098 5.988693 12 H 4.032806 3.484705 4.863005 4.753707 5.918158 13 C 4.211981 1.343451 3.672651 5.295864 4.572082 14 H 4.908344 2.139687 4.595345 5.988375 5.556792 15 H 4.871802 2.136326 4.043066 5.927445 4.766056 16 C 2.439144 1.473314 1.347043 3.393725 2.133608 17 H 3.442649 2.187324 2.130562 4.306018 2.494238 18 C 1.346502 2.526290 2.437963 2.132614 3.392505 19 H 2.140413 3.500495 3.451165 2.503688 4.315096 6 7 8 9 10 6 S 0.000000 7 O 1.404399 0.000000 8 O 1.406438 2.628782 0.000000 9 C 5.170807 6.539226 4.026007 0.000000 10 C 4.899938 6.183874 3.847680 1.343489 0.000000 11 H 5.721380 6.951946 4.779274 2.140794 1.079194 12 H 4.092337 5.292280 3.065316 2.133425 1.080513 13 C 7.405488 8.778131 6.403875 2.486194 2.948854 14 H 7.315747 8.639037 6.393903 2.769758 2.712681 15 H 8.416745 9.799264 7.426680 3.485775 4.026215 16 C 7.172005 8.559586 6.053588 2.523990 3.773485 17 H 8.233032 9.625557 7.135583 3.494650 4.648169 18 C 4.491292 5.840924 3.267624 1.473334 2.441295 19 H 3.507192 4.815839 2.213028 2.188960 2.636386 11 12 13 14 15 11 H 0.000000 12 H 1.803490 0.000000 13 C 2.715459 4.027730 0.000000 14 H 2.116471 3.734769 1.079416 0.000000 15 H 3.733797 5.105801 1.079180 1.799658 0.000000 16 C 4.211102 4.653014 2.443477 3.452343 2.704985 17 H 4.911227 5.600107 2.643681 3.722748 2.448065 18 C 3.451202 2.694909 3.775120 4.209792 4.658320 19 H 3.715358 2.427430 4.651343 4.908707 5.607222 16 17 18 19 16 C 0.000000 17 H 1.089468 0.000000 18 C 2.834052 3.923287 0.000000 19 H 3.930567 5.019743 1.096822 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 -1.339252 -1.815991 -0.224581 2 6 0 -2.857792 0.591783 0.165976 3 6 0 -2.761421 -1.872944 0.093924 4 1 0 -0.809227 -2.761669 -0.318109 5 1 0 -3.214945 -2.858854 0.179096 6 16 0 3.655423 0.046610 0.344542 7 8 0 5.051314 0.033223 0.190762 8 8 0 2.506199 -0.125302 -0.447795 9 6 0 -1.441520 0.647922 -0.285408 10 6 0 -0.822513 1.798727 -0.597565 11 1 0 -1.297107 2.766958 -0.553417 12 1 0 0.205304 1.842292 -0.928024 13 6 0 -3.564150 1.689742 0.482845 14 1 0 -3.164776 2.691613 0.439350 15 1 0 -4.592101 1.660065 0.810051 16 6 0 -3.472625 -0.742904 0.272035 17 1 0 -4.535447 -0.768894 0.510096 18 6 0 -0.721472 -0.632411 -0.399382 19 1 0 0.345885 -0.564186 -0.642514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1408076 0.3221095 0.2870750 ********************************************************************** 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 -- -1.20023 -1.13273 -1.08052 -1.00355 -0.98056 Alpha occ. eigenvalues -- -0.89382 -0.82712 -0.75875 -0.74736 -0.71159 Alpha occ. eigenvalues -- -0.61962 -0.59628 -0.58447 -0.57261 -0.55768 Alpha occ. eigenvalues -- -0.55329 -0.51699 -0.51466 -0.49962 -0.48325 Alpha occ. eigenvalues -- -0.47776 -0.45336 -0.45221 -0.43976 -0.41638 Alpha occ. eigenvalues -- -0.39085 -0.38877 -0.36424 -0.31077 Alpha virt. eigenvalues -- -0.02622 -0.01949 0.00359 0.04708 0.04794 Alpha virt. eigenvalues -- 0.10139 0.10307 0.14961 0.15260 0.16308 Alpha virt. eigenvalues -- 0.17716 0.19854 0.20601 0.20735 0.21998 Alpha virt. eigenvalues -- 0.22376 0.22624 0.22898 0.23065 0.23392 Alpha virt. eigenvalues -- 0.23714 0.23852 0.24703 0.29423 0.30177 Alpha virt. eigenvalues -- 0.30491 0.31697 0.34307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156477 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.930676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128446 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854342 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856879 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.859132 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.559360 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.580414 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.943923 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.364046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845029 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839490 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.376546 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842636 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844242 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.182365 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849912 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161255 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.824829 Mulliken charges: 1 1 C -0.156477 2 C 0.069324 3 C -0.128446 4 H 0.145658 5 H 0.143121 6 S 1.140868 7 O -0.559360 8 O -0.580414 9 C 0.056077 10 C -0.364046 11 H 0.154971 12 H 0.160510 13 C -0.376546 14 H 0.157364 15 H 0.155758 16 C -0.182365 17 H 0.150088 18 C -0.161255 19 H 0.175171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010818 2 C 0.069324 3 C 0.014675 6 S 1.140868 7 O -0.559360 8 O -0.580414 9 C 0.056077 10 C -0.048565 13 C -0.063424 16 C -0.032277 18 C 0.013916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1939 Y= 0.1324 Z= 1.8022 Tot= 1.8175 N-N= 3.065593376129D+02 E-N=-5.423293791119D+02 KE=-3.376147454739D+01 IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Feb 16 15:37:34 2017. Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1