Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19340. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\mini mum xylylene.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ---------------- xylylene minimum ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.74217 4.00233 -0.14894 C 5.11497 4.00233 -0.14894 C 5.83691 5.22745 -0.14894 C 5.11904 6.45131 -0.14857 C 3.69763 6.42194 -0.14841 C 3.02612 5.22397 -0.1487 H 3.18144 3.05598 -0.14902 H 5.67976 3.05801 -0.14916 H 3.15039 7.3764 -0.14833 H 1.92648 5.1976 -0.1486 S 7.21465 7.67611 -0.14872 C 7.25864 5.25699 -0.1492 H 7.55633 4.71378 0.72327 H 7.62847 4.76051 -1.02192 C 5.84179 7.67604 -0.14845 H 5.64683 8.27223 -1.01531 H 5.45744 8.17115 0.71875 O 7.93067 6.45422 -0.14918 O 7.16724 9.11716 0.13561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.416 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.422 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1003 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.422 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4217 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.4221 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3733 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.1 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.3729 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.4162 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4696 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.3729 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3763 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.6477 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5099 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.8832 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.6069 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0959 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.7004 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.2037 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2103 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 119.0596 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 121.73 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4559 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 118.6441 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.8999 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3516 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.0027 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.6457 calculate D2E/DX2 analytically ! ! A19 A(15,11,18) 120.3669 calculate D2E/DX2 analytically ! ! A20 A(15,11,19) 88.1518 calculate D2E/DX2 analytically ! ! A21 A(18,11,19) 149.5864 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 105.5132 calculate D2E/DX2 analytically ! ! A23 A(3,12,14) 109.6376 calculate D2E/DX2 analytically ! ! A24 A(3,12,18) 120.4968 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 107.8488 calculate D2E/DX2 analytically ! ! A27 A(14,12,18) 103.6177 calculate D2E/DX2 analytically ! ! A28 A(4,15,11) 120.5491 calculate D2E/DX2 analytically ! ! A29 A(4,15,16) 112.7797 calculate D2E/DX2 analytically ! ! A30 A(4,15,17) 102.4745 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 100.4876 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 111.0599 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.4712 calculate D2E/DX2 analytically ! ! A34 A(11,18,12) 120.3239 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9971 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9952 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0029 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9936 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.991 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0171 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.9875 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -0.0011 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0096 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) 179.9947 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.995 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,15) -0.0008 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -57.8151 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 59.9822 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,18) -179.9995 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 122.1803 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -120.0224 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,18) -0.0042 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.004 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9878 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,6) 179.9916 calculate D2E/DX2 analytically ! ! D26 D(15,4,5,9) 0.0078 calculate D2E/DX2 analytically ! ! D27 D(3,4,15,11) 0.0014 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,16) 118.4971 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,17) -123.9106 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,11) -179.9942 calculate D2E/DX2 analytically ! ! D31 D(5,4,15,16) -61.4986 calculate D2E/DX2 analytically ! ! D32 D(5,4,15,17) 56.0938 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0104 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9938 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0156 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,4) 0.0027 calculate D2E/DX2 analytically ! ! D38 D(18,11,15,16) -124.503 calculate D2E/DX2 analytically ! ! D39 D(18,11,15,17) 119.7409 calculate D2E/DX2 analytically ! ! D40 D(19,11,15,4) -168.8507 calculate D2E/DX2 analytically ! ! D41 D(19,11,15,16) 66.6436 calculate D2E/DX2 analytically ! ! D42 D(19,11,15,17) -49.1125 calculate D2E/DX2 analytically ! ! D43 D(15,11,18,12) -0.0078 calculate D2E/DX2 analytically ! ! D44 D(19,11,18,12) 157.5546 calculate D2E/DX2 analytically ! ! D45 D(3,12,18,11) 0.0084 calculate D2E/DX2 analytically ! ! D46 D(13,12,18,11) -121.039 calculate D2E/DX2 analytically ! ! D47 D(14,12,18,11) 122.964 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.742173 4.002327 -0.148936 2 6 0 5.114974 4.002327 -0.148936 3 6 0 5.836912 5.227448 -0.148936 4 6 0 5.119042 6.451314 -0.148566 5 6 0 3.697626 6.421941 -0.148412 6 6 0 3.026121 5.223966 -0.148702 7 1 0 3.181442 3.055981 -0.149016 8 1 0 5.679763 3.058005 -0.149164 9 1 0 3.150385 7.376397 -0.148330 10 1 0 1.926484 5.197599 -0.148600 11 16 0 7.214653 7.676108 -0.148724 12 6 0 7.258639 5.256991 -0.149199 13 1 0 7.556333 4.713783 0.723270 14 1 0 7.628468 4.760513 -1.021917 15 6 0 5.841792 7.676040 -0.148451 16 1 0 5.646826 8.272230 -1.015311 17 1 0 5.457443 8.171146 0.718754 18 8 0 7.930665 6.454216 -0.149183 19 8 0 7.167242 9.117159 0.135614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 S 5.055174 4.231468 2.809645 2.427284 3.733954 12 C 3.733593 2.483844 1.422034 2.450364 3.746722 13 H 3.976774 2.688335 1.995245 3.117611 4.308974 14 H 4.054655 2.766693 2.046899 3.149407 4.356015 15 C 4.231379 3.744921 2.448597 1.422083 2.483991 16 H 4.755037 4.389253 3.171346 2.084595 2.823909 17 H 4.590652 4.271911 3.092287 1.955654 2.628431 18 O 4.853373 3.733614 2.426677 2.811625 4.233162 19 O 6.162270 5.518539 4.120752 3.373812 4.402624 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 S 4.853535 6.132892 4.866494 4.075304 5.840183 12 C 4.232647 4.633355 2.707100 4.622730 5.332486 13 H 4.641491 4.759082 2.650331 5.221262 5.717467 14 H 4.707322 4.841840 2.730875 5.259204 5.785010 15 C 3.733721 5.331267 4.620877 2.708036 4.633822 16 H 4.112301 5.834195 5.285777 2.790410 4.903620 17 H 3.917866 5.665520 5.191042 2.589590 4.697015 18 O 5.056488 5.839788 4.074409 4.868418 6.134271 19 O 5.690928 7.259855 6.245561 4.387028 6.550516 11 12 13 14 15 11 S 0.000000 12 C 2.419517 0.000000 13 H 3.106846 1.070000 0.000000 14 H 3.071547 1.070000 1.747303 0.000000 15 C 1.372861 2.803436 3.531928 3.529228 0.000000 16 H 1.887966 3.527004 4.396752 4.032258 1.070000 17 H 2.021230 3.534113 4.044592 4.401784 1.070000 18 O 1.416225 1.372941 1.982526 1.929149 2.419968 19 O 1.469600 3.871740 4.459423 4.531332 1.978467 16 17 18 19 16 H 0.000000 17 H 1.747303 0.000000 18 O 3.044876 3.133368 0.000000 19 O 2.085712 2.039217 2.784814 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 -3.131836 0.233330 -0.037420 2 6 0 -2.139809 1.182254 -0.040561 3 6 0 -0.771574 0.796403 -0.006406 4 6 0 -0.444646 -0.583789 0.030638 5 6 0 -1.492097 -1.545105 0.032878 6 6 0 -2.805137 -1.143994 -0.000310 7 1 0 -4.190951 0.529261 -0.063716 8 1 0 -2.384194 2.254720 -0.069226 9 1 0 -1.228033 -2.612758 0.061944 10 1 0 -3.617985 -1.885056 0.001334 11 16 0 1.916017 -0.019874 0.061798 12 6 0 0.276218 1.757814 -0.008533 13 1 0 0.132175 2.336129 -0.897185 14 1 0 0.184218 2.391857 0.848453 15 6 0 0.923905 -0.968795 0.064665 16 1 0 1.178895 -1.514497 0.949023 17 1 0 1.004361 -1.611761 -0.786818 18 8 0 1.589110 1.357611 0.024906 19 8 0 2.882777 -1.099939 -0.180191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4464958 0.7785257 0.5959400 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 349.5725393908 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) = 0.213247902637 A.U. after 22 cycles NFock= 21 Conv=0.58D-08 -V/T= 1.0061 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=1.63D-02 Max=2.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.06D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.35D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=4.01D-05 Max=5.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.29D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.49D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=7.55D-07 Max=7.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.79D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.99D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=8.35D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.64D-09 Max=1.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.29655 -1.17857 -1.11630 -1.02822 -1.00629 Alpha occ. eigenvalues -- -0.93128 -0.88706 -0.82755 -0.79007 -0.69470 Alpha occ. eigenvalues -- -0.67809 -0.66376 -0.63797 -0.59545 -0.58769 Alpha occ. eigenvalues -- -0.56855 -0.54453 -0.53843 -0.50516 -0.50025 Alpha occ. eigenvalues -- -0.48609 -0.45996 -0.44655 -0.43462 -0.39561 Alpha occ. eigenvalues -- -0.36960 -0.36403 -0.35049 -0.25356 Alpha virt. eigenvalues -- -0.00823 -0.00363 0.01347 0.06411 0.07859 Alpha virt. eigenvalues -- 0.10705 0.11748 0.12816 0.15531 0.16068 Alpha virt. eigenvalues -- 0.16246 0.16433 0.16592 0.17466 0.17897 Alpha virt. eigenvalues -- 0.19213 0.19663 0.19728 0.20624 0.21049 Alpha virt. eigenvalues -- 0.21074 0.21386 0.22417 0.35296 0.36630 Alpha virt. eigenvalues -- 0.37576 0.38521 0.40748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137878 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158597 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.053000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.966372 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137496 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848714 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845992 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843270 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848720 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.619282 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205385 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849586 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841256 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.766445 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.716164 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.714443 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426982 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.847618 Mulliken charges: 1 1 C -0.137878 2 C -0.158597 3 C -0.053000 4 C 0.033628 5 C -0.172800 6 C -0.137496 7 H 0.151286 8 H 0.154008 9 H 0.156730 10 H 0.151280 11 S 1.380718 12 C -0.205385 13 H 0.150414 14 H 0.158744 15 C -0.766445 16 H 0.283836 17 H 0.285557 18 O -0.426982 19 O -0.847618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013408 2 C -0.004589 3 C -0.053000 4 C 0.033628 5 C -0.016070 6 C 0.013784 11 S 1.380718 12 C 0.103773 15 C -0.197053 18 O -0.426982 19 O -0.847618 APT charges: 1 1 C -0.137878 2 C -0.158597 3 C -0.053000 4 C 0.033628 5 C -0.172800 6 C -0.137496 7 H 0.151286 8 H 0.154008 9 H 0.156730 10 H 0.151280 11 S 1.380718 12 C -0.205385 13 H 0.150414 14 H 0.158744 15 C -0.766445 16 H 0.283836 17 H 0.285557 18 O -0.426982 19 O -0.847618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013408 2 C -0.004589 3 C -0.053000 4 C 0.033628 5 C -0.016070 6 C 0.013784 11 S 1.380718 12 C 0.103773 15 C -0.197053 18 O -0.426982 19 O -0.847618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3498 Y= 1.0494 Z= 0.5585 Tot= 5.4803 N-N= 3.495725393908D+02 E-N=-6.254254248939D+02 KE=-3.501920378505D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.283 -21.309 111.986 0.082 -0.825 22.224 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 -0.018223492 0.000511956 0.000033237 2 6 0.019400574 0.002832743 0.000150357 3 6 -0.082048051 0.013731354 -0.003220426 4 6 -0.059705501 -0.088542412 -0.008750670 5 6 0.010027693 0.013784352 -0.000128291 6 6 -0.008558542 -0.015699693 0.000169825 7 1 0.002578952 0.004307654 -0.000035229 8 1 -0.003049778 0.004128588 -0.000066384 9 1 0.001982965 -0.004614836 -0.000125283 10 1 0.005034849 0.000140250 -0.000022468 11 16 0.439236800 0.148122823 -0.013029969 12 6 0.032786204 -0.090564209 0.004949595 13 1 0.017839210 -0.016952706 0.021549885 14 1 0.012626904 -0.018739078 -0.021171866 15 6 -0.395893697 -0.053648144 -0.001959652 16 1 -0.044589072 0.032875379 -0.044077859 17 1 -0.037174744 0.037298883 0.038606646 18 8 0.048284273 -0.036812773 0.004250924 19 8 0.059444453 0.067839870 0.022877627 ------------------------------------------------------------------- Cartesian Forces: Max 0.439236800 RMS 0.086598857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.511583449 RMS 0.060591021 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00931 -0.00046 0.00299 0.01088 0.01128 Eigenvalues --- 0.01240 0.01972 0.02292 0.02429 0.02524 Eigenvalues --- 0.02703 0.03107 0.03855 0.04491 0.04886 Eigenvalues --- 0.05757 0.09085 0.09880 0.10949 0.11036 Eigenvalues --- 0.11081 0.11294 0.11464 0.12565 0.13548 Eigenvalues --- 0.14895 0.15383 0.16179 0.17059 0.18561 Eigenvalues --- 0.22733 0.25822 0.26001 0.27107 0.27468 Eigenvalues --- 0.28506 0.28563 0.29989 0.30662 0.31318 Eigenvalues --- 0.35595 0.44742 0.45335 0.48166 0.53369 Eigenvalues --- 0.56625 0.59006 0.60714 0.65154 0.71509 Eigenvalues --- 1.16776 RFO step: Lambda=-2.83981440D-01 EMin=-9.31060037D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.06913701 RMS(Int)= 0.01081622 Iteration 2 RMS(Cart)= 0.00875597 RMS(Int)= 0.00201499 Iteration 3 RMS(Cart)= 0.00027712 RMS(Int)= 0.00200096 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00200096 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00200096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01030 0.00000 0.01045 0.01055 2.60477 R2 2.67590 -0.01235 0.00000 -0.01000 -0.00965 2.66626 R3 2.07869 -0.00502 0.00000 -0.00582 -0.00582 2.07287 R4 2.68721 -0.00359 0.00000 -0.00790 -0.00814 2.67907 R5 2.07933 -0.00511 0.00000 -0.00526 -0.00526 2.07407 R6 2.68127 0.02339 0.00000 -0.00355 -0.00568 2.67559 R7 2.68725 0.09803 0.00000 0.05486 0.05288 2.74013 R8 2.68666 -0.00324 0.00000 -0.00674 -0.00684 2.67982 R9 2.68735 0.10128 0.00000 0.04843 0.04867 2.73602 R10 2.59524 0.00816 0.00000 0.00994 0.01019 2.60543 R11 2.07909 -0.00499 0.00000 -0.00564 -0.00564 2.07345 R12 2.07861 -0.00504 0.00000 -0.00561 -0.00561 2.07300 R13 2.59433 0.51158 0.00000 0.21290 0.21500 2.80933 R14 2.67628 0.12291 0.00000 0.11240 0.11408 2.79035 R15 2.77714 0.06903 0.00000 0.00021 0.00021 2.77735 R16 2.02201 0.03114 0.00000 0.02582 0.02582 2.04783 R17 2.02201 0.03033 0.00000 0.02812 0.02812 2.05013 R18 2.59448 0.10286 0.00000 0.03641 0.03601 2.63049 R19 2.02201 0.06215 0.00000 0.03545 0.03545 2.05746 R20 2.02201 0.06190 0.00000 0.03609 0.03609 2.05810 A1 2.10096 -0.00078 0.00000 -0.00337 -0.00348 2.09748 A2 2.10570 0.00037 0.00000 0.00032 0.00037 2.10607 A3 2.07652 0.00042 0.00000 0.00305 0.00310 2.07963 A4 2.10330 0.00989 0.00000 0.00482 0.00411 2.10740 A5 2.10981 -0.00546 0.00000 -0.00472 -0.00437 2.10544 A6 2.07008 -0.00443 0.00000 -0.00009 0.00026 2.07034 A7 2.07862 -0.01125 0.00000 -0.00175 -0.00073 2.07788 A8 2.12407 -0.03875 0.00000 -0.03040 -0.02758 2.09649 A9 2.08050 0.04999 0.00000 0.03215 0.02809 2.10859 A10 2.08061 -0.00186 0.00000 -0.00004 0.00001 2.08062 A11 2.07798 0.02579 0.00000 0.02109 0.01947 2.09745 A12 2.12459 -0.02393 0.00000 -0.02106 -0.01948 2.10511 A13 2.10235 0.00665 0.00000 0.00376 0.00336 2.10571 A14 2.07073 -0.00273 0.00000 -0.00014 0.00006 2.07079 A15 2.11010 -0.00392 0.00000 -0.00361 -0.00341 2.10669 A16 2.10053 -0.00265 0.00000 -0.00342 -0.00337 2.09717 A17 2.07699 0.00134 0.00000 0.00299 0.00296 2.07995 A18 2.10566 0.00130 0.00000 0.00043 0.00040 2.10607 A19 2.10080 -0.11998 0.00000 -0.06667 -0.07223 2.02857 A20 1.53854 0.14397 0.00000 0.06812 0.05583 1.59437 A21 2.61078 -0.02738 0.00000 -0.05389 -0.05883 2.55194 A22 1.84155 0.00674 0.00000 0.01299 0.01396 1.85551 A23 1.91354 -0.00191 0.00000 0.00359 0.00424 1.91778 A24 2.10307 0.00796 0.00000 -0.01296 -0.01642 2.08665 A25 1.91063 -0.00561 0.00000 -0.00522 -0.00542 1.90522 A26 1.88232 -0.00665 0.00000 0.00979 0.01140 1.89371 A27 1.80847 -0.00207 0.00000 -0.00852 -0.00806 1.80041 A28 2.10398 -0.02336 0.00000 -0.01048 -0.00852 2.09545 A29 1.96838 -0.01354 0.00000 0.00268 0.00366 1.97203 A30 1.78852 0.00195 0.00000 0.01099 0.00890 1.79742 A31 1.75384 0.03059 0.00000 -0.00478 -0.00637 1.74747 A32 1.93836 0.01710 0.00000 0.01871 0.01912 1.95748 A33 1.91063 -0.01364 0.00000 -0.01909 -0.01871 1.89192 A34 2.10005 0.05960 0.00000 0.03687 0.03862 2.13867 D1 -0.00019 -0.00038 0.00000 -0.00128 -0.00141 -0.00160 D2 -3.14154 -0.00046 0.00000 -0.00436 -0.00446 3.13719 D3 3.14151 -0.00007 0.00000 0.00083 0.00079 -3.14089 D4 0.00016 -0.00015 0.00000 -0.00225 -0.00226 -0.00210 D5 -0.00005 0.00013 0.00000 0.00720 0.00721 0.00716 D6 -3.14148 0.00031 0.00000 0.00686 0.00698 -3.13450 D7 3.14144 -0.00017 0.00000 0.00513 0.00504 -3.13670 D8 0.00001 0.00001 0.00000 0.00478 0.00482 0.00483 D9 0.00030 0.00009 0.00000 -0.01035 -0.01034 -0.01004 D10 -3.14138 -0.00098 0.00000 -0.03259 -0.03266 3.10915 D11 -3.14153 0.00016 0.00000 -0.00734 -0.00735 3.13430 D12 -0.00002 -0.00091 0.00000 -0.02958 -0.02967 -0.02969 D13 -0.00017 0.00045 0.00000 0.01604 0.01622 0.01605 D14 3.14150 -0.00134 0.00000 0.01986 0.01913 -3.12255 D15 3.14150 0.00150 0.00000 0.03772 0.03870 -3.10298 D16 -0.00001 -0.00029 0.00000 0.04154 0.04161 0.04160 D17 -1.00906 0.00145 0.00000 -0.10566 -0.10609 -1.11516 D18 1.04689 -0.00239 0.00000 -0.10284 -0.10253 0.94436 D19 -3.14158 -0.00096 0.00000 -0.12118 -0.12203 3.01957 D20 2.13245 0.00037 0.00000 -0.12793 -0.12881 2.00363 D21 -2.09479 -0.00347 0.00000 -0.12510 -0.12525 -2.22003 D22 -0.00007 -0.00204 0.00000 -0.14345 -0.14475 -0.14482 D23 -0.00007 -0.00070 0.00000 -0.01040 -0.01071 -0.01078 D24 -3.14138 -0.00059 0.00000 -0.00967 -0.01001 3.13180 D25 3.14145 0.00113 0.00000 -0.01432 -0.01363 3.12781 D26 0.00014 0.00124 0.00000 -0.01359 -0.01293 -0.01279 D27 0.00003 0.00241 0.00000 0.07049 0.07211 0.07213 D28 2.06816 0.01468 0.00000 0.05779 0.05968 2.12784 D29 -2.16265 -0.00664 0.00000 0.04298 0.04451 -2.11814 D30 -3.14149 0.00058 0.00000 0.07440 0.07506 -3.06643 D31 -1.07335 0.01285 0.00000 0.06170 0.06263 -1.01072 D32 0.97902 -0.00847 0.00000 0.04689 0.04746 1.02648 D33 0.00018 0.00042 0.00000 -0.00124 -0.00105 -0.00087 D34 -3.14158 0.00023 0.00000 -0.00088 -0.00082 3.14079 D35 3.14149 0.00030 0.00000 -0.00199 -0.00177 3.13972 D36 -0.00027 0.00012 0.00000 -0.00163 -0.00154 -0.00181 D37 0.00005 -0.00223 0.00000 -0.08321 -0.08215 -0.08210 D38 -2.17299 0.00459 0.00000 -0.07611 -0.07637 -2.24936 D39 2.08987 -0.00236 0.00000 -0.05918 -0.05905 2.03082 D40 -2.94700 0.00486 0.00000 0.07222 0.07611 -2.87089 D41 1.16315 0.01168 0.00000 0.07932 0.08189 1.24504 D42 -0.85717 0.00473 0.00000 0.09624 0.09921 -0.75796 D43 -0.00014 -0.00012 0.00000 -0.01936 -0.02124 -0.02138 D44 2.74985 0.00236 0.00000 -0.30810 -0.29993 2.44992 D45 0.00015 0.00227 0.00000 0.13327 0.13336 0.13351 D46 -2.11253 -0.00691 0.00000 0.11629 0.11634 -1.99619 D47 2.14613 0.00327 0.00000 0.12208 0.12152 2.26765 Item Value Threshold Converged? Maximum Force 0.511583 0.000450 NO RMS Force 0.060591 0.000300 NO Maximum Displacement 0.289929 0.001800 NO RMS Displacement 0.068419 0.001200 NO Predicted change in Energy=-1.342790D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.732072 3.990003 -0.172696 2 6 0 5.110373 4.004828 -0.175586 3 6 0 5.822029 5.230836 -0.157375 4 6 0 5.096754 6.446797 -0.148489 5 6 0 3.679246 6.407075 -0.138148 6 6 0 3.009812 5.201822 -0.149505 7 1 0 3.182707 3.040666 -0.186139 8 1 0 5.679706 3.066595 -0.189403 9 1 0 3.126557 7.354791 -0.121884 10 1 0 1.913306 5.170692 -0.140755 11 16 0 7.281315 7.742043 -0.261156 12 6 0 7.271563 5.230289 -0.119990 13 1 0 7.551594 4.772627 0.821530 14 1 0 7.661452 4.631935 -0.936647 15 6 0 5.798852 7.712997 -0.153721 16 1 0 5.533212 8.343013 -1.001018 17 1 0 5.443543 8.193583 0.756733 18 8 0 7.962228 6.431871 -0.249750 19 8 0 7.320666 9.143037 0.181248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378384 0.000000 3 C 2.430601 1.417703 0.000000 4 C 2.810476 2.442157 1.415861 0.000000 5 C 2.417896 2.796484 2.444469 1.418102 0.000000 6 C 1.410922 2.417816 2.812377 2.430080 1.378733 7 H 1.096916 2.155370 3.429824 3.907265 3.403170 8 H 2.155515 1.097548 2.169152 3.430346 3.894006 9 H 3.419214 3.893670 3.431911 2.169525 1.097222 10 H 2.168630 3.403189 3.909221 3.429700 2.155735 11 S 5.165535 4.322857 2.906277 2.542177 3.843459 12 C 3.750878 2.485073 1.450017 2.492087 3.780198 13 H 4.023647 2.746509 2.039511 3.125703 4.311320 14 H 4.054100 2.735047 2.085528 3.239227 4.432459 15 C 4.258242 3.771605 2.482272 1.447837 2.489660 16 H 4.783191 4.436212 3.237405 2.124368 2.815953 17 H 4.632823 4.304171 3.123574 1.997736 2.665552 18 O 4.884964 3.745546 2.455905 2.867302 4.284508 19 O 6.289438 5.604812 4.203081 3.510587 4.565899 6 7 8 9 10 6 C 0.000000 7 H 2.168371 0.000000 8 H 3.418936 2.497136 0.000000 9 H 2.156309 4.314970 4.991168 0.000000 10 H 1.096983 2.480010 4.314553 2.498525 0.000000 11 S 4.971009 6.237561 4.942683 4.175090 5.953307 12 C 4.261948 4.638703 2.687080 4.657745 5.358629 13 H 4.664214 4.806481 2.726994 5.209467 5.733649 14 H 4.752065 4.811919 2.633625 5.351921 5.827941 15 C 3.752967 5.354993 4.648067 2.696384 4.643377 16 H 4.118216 5.856944 5.340484 2.746169 4.889519 17 H 3.961685 5.705519 5.218903 2.616097 4.733490 18 O 5.103870 5.860729 4.066771 4.924616 6.179961 19 O 5.850302 7.382182 6.305020 4.569492 6.717347 11 12 13 14 15 11 S 0.000000 12 C 2.515737 0.000000 13 H 3.172174 1.083666 0.000000 14 H 3.205240 1.084882 1.767216 0.000000 15 C 1.486635 2.886842 3.559353 3.684453 0.000000 16 H 1.991087 3.672482 4.488118 4.278510 1.088759 17 H 2.148812 3.590461 4.018832 4.524598 1.089097 18 O 1.476592 1.391997 2.017263 1.949887 2.516089 19 O 1.469712 3.924634 4.423095 4.660028 2.114978 16 17 18 19 16 H 0.000000 17 H 1.766369 0.000000 18 O 3.180721 3.234256 0.000000 19 O 2.287528 2.180879 2.819181 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 -3.166874 0.248218 -0.018571 2 6 0 -2.154826 1.183860 -0.035166 3 6 0 -0.795485 0.781405 -0.025055 4 6 0 -0.487665 -0.600013 0.014857 5 6 0 -1.545226 -1.544735 0.023789 6 6 0 -2.859548 -1.128591 0.006871 7 1 0 -4.218218 0.560992 -0.027083 8 1 0 -2.385356 2.256657 -0.059147 9 1 0 -1.296058 -2.613072 0.045382 10 1 0 -3.677888 -1.859108 0.013017 11 16 0 1.988435 -0.037191 0.136628 12 6 0 0.258236 1.775797 -0.083416 13 1 0 0.158004 2.269553 -1.042838 14 1 0 0.121723 2.504891 0.708262 15 6 0 0.892067 -1.037452 0.049802 16 1 0 1.122152 -1.649605 0.920276 17 1 0 0.973895 -1.660347 -0.839827 18 8 0 1.583903 1.381530 0.074111 19 8 0 2.983936 -1.042259 -0.261956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4090616 0.7448813 0.5755672 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 345.8414049576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000720 0.000512 0.000232 Ang= -0.10 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) = 0.751285495105E-01 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 1.0022 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 -0.012748213 -0.000198541 0.000086068 2 6 0.014741446 0.002126501 0.000223237 3 6 -0.052343537 0.014119344 -0.003270097 4 6 -0.031170602 -0.055236022 -0.007652818 5 6 0.007618060 0.010789662 -0.000569766 6 6 -0.006010666 -0.010757329 0.000065618 7 1 0.002151758 0.003021870 0.000001352 8 1 -0.002553964 0.002679108 -0.000018214 9 1 0.001122947 -0.003495433 -0.000194292 10 1 0.003644931 0.000453270 -0.000052605 11 16 0.261659729 0.113986255 -0.044025511 12 6 0.020217247 -0.055764050 0.008591540 13 1 0.012360746 -0.008170864 0.015307640 14 1 0.008784981 -0.013385925 -0.011929206 15 6 -0.233735959 -0.042495261 0.017133959 16 1 -0.032270446 0.020524992 -0.022325489 17 1 -0.019336987 0.025208199 0.023241234 18 8 0.020350695 -0.032921674 0.005027579 19 8 0.037517833 0.029515899 0.020359772 ------------------------------------------------------------------- Cartesian Forces: Max 0.261659729 RMS 0.052997413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.304891177 RMS 0.036366198 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.38D-01 DEPred=-1.34D-01 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 5.0454D-01 1.8534D+00 Trust test= 1.03D+00 RLast= 6.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11437801 RMS(Int)= 0.04679554 Iteration 2 RMS(Cart)= 0.03119447 RMS(Int)= 0.01674066 Iteration 3 RMS(Cart)= 0.01353907 RMS(Int)= 0.01230330 Iteration 4 RMS(Cart)= 0.00064534 RMS(Int)= 0.01228866 Iteration 5 RMS(Cart)= 0.00002311 RMS(Int)= 0.01228864 Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.01228864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60477 0.00710 0.02110 0.00000 0.02193 2.62670 R2 2.66626 -0.00764 -0.01929 0.00000 -0.01694 2.64932 R3 2.07287 -0.00369 -0.01164 0.00000 -0.01164 2.06123 R4 2.67907 -0.00331 -0.01628 0.00000 -0.01778 2.66129 R5 2.07407 -0.00361 -0.01052 0.00000 -0.01052 2.06354 R6 2.67559 0.00922 -0.01136 0.00000 -0.02450 2.65109 R7 2.74013 0.05733 0.10576 0.00000 0.09579 2.83592 R8 2.67982 -0.00295 -0.01367 0.00000 -0.01449 2.66534 R9 2.73602 0.05814 0.09734 0.00000 0.09688 2.83290 R10 2.60543 0.00594 0.02038 0.00000 0.02189 2.62732 R11 2.07345 -0.00359 -0.01129 0.00000 -0.01129 2.06216 R12 2.07300 -0.00366 -0.01122 0.00000 -0.01122 2.06177 R13 2.80933 0.30489 0.43000 0.00000 0.44200 3.25133 R14 2.79035 0.08242 0.22815 0.00000 0.23706 3.02742 R15 2.77735 0.03527 0.00042 0.00000 0.00042 2.77778 R16 2.04783 0.01994 0.05165 0.00000 0.05165 2.09948 R17 2.05013 0.01952 0.05625 0.00000 0.05625 2.10638 R18 2.63049 0.05796 0.07202 0.00000 0.06912 2.69961 R19 2.05746 0.03712 0.07090 0.00000 0.07090 2.12836 R20 2.05810 0.03686 0.07218 0.00000 0.07218 2.13027 A1 2.09748 -0.00114 -0.00696 0.00000 -0.00742 2.09006 A2 2.10607 0.00021 0.00075 0.00000 0.00097 2.10705 A3 2.07963 0.00093 0.00621 0.00000 0.00643 2.08606 A4 2.10740 0.00529 0.00821 0.00000 0.00382 2.11122 A5 2.10544 -0.00347 -0.00874 0.00000 -0.00656 2.09888 A6 2.07034 -0.00182 0.00052 0.00000 0.00271 2.07305 A7 2.07788 -0.00514 -0.00147 0.00000 0.00417 2.08205 A8 2.09649 -0.02292 -0.05516 0.00000 -0.03808 2.05841 A9 2.10859 0.02803 0.05618 0.00000 0.03212 2.14071 A10 2.08062 -0.00090 0.00002 0.00000 0.00129 2.08191 A11 2.09745 0.01656 0.03894 0.00000 0.02599 2.12344 A12 2.10511 -0.01566 -0.03896 0.00000 -0.02729 2.07782 A13 2.10571 0.00378 0.00671 0.00000 0.00371 2.10942 A14 2.07079 -0.00107 0.00012 0.00000 0.00162 2.07241 A15 2.10669 -0.00271 -0.00683 0.00000 -0.00533 2.10136 A16 2.09717 -0.00191 -0.00673 0.00000 -0.00649 2.09068 A17 2.07995 0.00131 0.00593 0.00000 0.00581 2.08576 A18 2.10607 0.00059 0.00080 0.00000 0.00068 2.10675 A19 2.02857 -0.07657 -0.14446 0.00000 -0.17182 1.85675 A20 1.59437 0.08529 0.11166 0.00000 0.02809 1.62246 A21 2.55194 -0.01631 -0.11766 0.00000 -0.14719 2.40475 A22 1.85551 0.00685 0.02792 0.00000 0.03622 1.89174 A23 1.91778 0.00088 0.00849 0.00000 0.01021 1.92799 A24 2.08665 -0.00038 -0.03284 0.00000 -0.05496 2.03168 A25 1.90522 -0.00402 -0.01083 0.00000 -0.01230 1.89292 A26 1.89371 -0.00336 0.02279 0.00000 0.02996 1.92367 A27 1.80041 -0.00085 -0.01611 0.00000 -0.00977 1.79065 A28 2.09545 -0.01157 -0.01705 0.00000 -0.00638 2.08907 A29 1.97203 -0.00921 0.00731 0.00000 0.01080 1.98283 A30 1.79742 0.00241 0.01780 0.00000 0.00801 1.80542 A31 1.74747 0.01921 -0.01274 0.00000 -0.01959 1.72787 A32 1.95748 0.00815 0.03824 0.00000 0.03847 1.99595 A33 1.89192 -0.00995 -0.03743 0.00000 -0.03538 1.85654 A34 2.13867 0.04358 0.07723 0.00000 0.08638 2.22505 D1 -0.00160 -0.00045 -0.00282 0.00000 -0.00310 -0.00470 D2 3.13719 -0.00045 -0.00891 0.00000 -0.00927 3.12791 D3 -3.14089 -0.00012 0.00157 0.00000 0.00157 -3.13933 D4 -0.00210 -0.00013 -0.00452 0.00000 -0.00460 -0.00671 D5 0.00716 0.00009 0.01441 0.00000 0.01457 0.02172 D6 -3.13450 0.00037 0.01396 0.00000 0.01431 -3.12019 D7 -3.13670 -0.00023 0.01009 0.00000 0.00995 -3.12676 D8 0.00483 0.00005 0.00964 0.00000 0.00969 0.01452 D9 -0.01004 0.00020 -0.02067 0.00000 -0.02140 -0.03143 D10 3.10915 -0.00092 -0.06532 0.00000 -0.06527 3.04388 D11 3.13430 0.00021 -0.01470 0.00000 -0.01530 3.11900 D12 -0.02969 -0.00091 -0.05934 0.00000 -0.05918 -0.08887 D13 0.01605 0.00039 0.03244 0.00000 0.03391 0.04997 D14 -3.12255 -0.00202 0.03826 0.00000 0.03685 -3.08571 D15 -3.10298 0.00219 0.07741 0.00000 0.08090 -3.02208 D16 0.04160 -0.00021 0.08323 0.00000 0.08384 0.12544 D17 -1.11516 -0.00067 -0.21219 0.00000 -0.21352 -1.32868 D18 0.94436 -0.00110 -0.20505 0.00000 -0.20141 0.74295 D19 3.01957 -0.00178 -0.24406 0.00000 -0.24442 2.77515 D20 2.00363 -0.00226 -0.25763 0.00000 -0.25937 1.74426 D21 -2.22003 -0.00268 -0.25049 0.00000 -0.24727 -2.46730 D22 -0.14482 -0.00337 -0.28950 0.00000 -0.29027 -0.43510 D23 -0.01078 -0.00081 -0.02143 0.00000 -0.02281 -0.03360 D24 3.13180 -0.00075 -0.02001 0.00000 -0.02130 3.11050 D25 3.12781 0.00166 -0.02727 0.00000 -0.02558 3.10223 D26 -0.01279 0.00172 -0.02586 0.00000 -0.02406 -0.03685 D27 0.07213 0.00329 0.14422 0.00000 0.14955 0.22169 D28 2.12784 0.01295 0.11935 0.00000 0.12668 2.25452 D29 -2.11814 -0.00176 0.08902 0.00000 0.09453 -2.02360 D30 -3.06643 0.00083 0.15012 0.00000 0.15243 -2.91400 D31 -1.01072 0.01049 0.12525 0.00000 0.12956 -0.88117 D32 1.02648 -0.00422 0.09492 0.00000 0.09741 1.12390 D33 -0.00087 0.00054 -0.00210 0.00000 -0.00165 -0.00252 D34 3.14079 0.00026 -0.00164 0.00000 -0.00139 3.13940 D35 3.13972 0.00049 -0.00354 0.00000 -0.00319 3.13653 D36 -0.00181 0.00021 -0.00308 0.00000 -0.00293 -0.00474 D37 -0.08210 -0.00206 -0.16430 0.00000 -0.15081 -0.23291 D38 -2.24936 0.00124 -0.15274 0.00000 -0.14522 -2.39458 D39 2.03082 -0.00067 -0.11810 0.00000 -0.10820 1.92262 D40 -2.87089 0.00782 0.15223 0.00000 0.15934 -2.71155 D41 1.24504 0.01112 0.16379 0.00000 0.16493 1.40997 D42 -0.75796 0.00920 0.19843 0.00000 0.20195 -0.55602 D43 -0.02138 0.00066 -0.04248 0.00000 -0.06228 -0.08365 D44 2.44992 0.00032 -0.59985 0.00000 -0.54673 1.90319 D45 0.13351 0.00081 0.26672 0.00000 0.27149 0.40499 D46 -1.99619 -0.00536 0.23267 0.00000 0.23817 -1.75803 D47 2.26765 0.00103 0.24304 0.00000 0.24445 2.51210 Item Value Threshold Converged? Maximum Force 0.304891 0.000450 NO RMS Force 0.036366 0.000300 NO Maximum Displacement 0.483727 0.001800 NO RMS Displacement 0.129803 0.001200 NO Predicted change in Energy=-8.847124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.712918 3.966588 -0.227727 2 6 0 5.102264 4.008733 -0.231781 3 6 0 5.790118 5.236063 -0.170036 4 6 0 5.058106 6.432512 -0.142010 5 6 0 3.648959 6.378694 -0.114842 6 6 0 2.980893 5.160082 -0.155617 7 1 0 3.184147 3.013671 -0.273562 8 1 0 5.680684 3.083530 -0.274810 9 1 0 3.089038 7.313930 -0.063427 10 1 0 1.890787 5.121266 -0.132410 11 16 0 7.412686 7.874109 -0.517133 12 6 0 7.285488 5.198698 -0.049250 13 1 0 7.546015 4.932208 0.997376 14 1 0 7.712017 4.423645 -0.727338 15 6 0 5.735519 7.769820 -0.147725 16 1 0 5.338203 8.473344 -0.932387 17 1 0 5.450615 8.212178 0.849238 18 8 0 7.984712 6.379329 -0.446760 19 8 0 7.573818 9.137097 0.217448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389991 0.000000 3 C 2.435087 1.408295 0.000000 4 C 2.810278 2.425843 1.402896 0.000000 5 C 2.415593 2.782532 2.427594 1.410437 0.000000 6 C 1.401959 2.414876 2.810289 2.435997 1.390320 7 H 1.090757 2.161266 3.426489 3.900962 3.400680 8 H 2.157338 1.091980 2.157858 3.408947 3.874481 9 H 3.408947 3.873725 3.409505 2.158773 1.091247 10 H 2.159289 3.400175 3.901201 3.428027 2.161620 11 S 5.388948 4.512273 3.116487 2.786210 4.069859 12 C 3.783279 2.493151 1.500706 2.547967 3.823747 13 H 4.138348 2.887135 2.130341 3.120705 4.303068 14 H 4.056020 2.688594 2.159700 3.379556 4.550363 15 C 4.308351 3.814951 2.534444 1.499104 2.507997 16 H 4.842411 4.525403 3.356396 2.206387 2.812381 17 H 4.712163 4.354182 3.164086 2.074571 2.745374 18 O 4.910959 3.738241 2.489956 2.942911 4.348440 19 O 6.468299 5.710560 4.306947 3.711171 4.808714 6 7 8 9 10 6 C 0.000000 7 H 2.159237 0.000000 8 H 3.408101 2.497515 0.000000 9 H 2.158530 4.306440 4.965641 0.000000 10 H 1.091043 2.476824 4.305341 2.499667 0.000000 11 S 5.209360 6.446994 5.099823 4.383331 6.182032 12 C 4.306083 4.652490 2.664622 4.699426 5.395898 13 H 4.713985 4.931730 2.918137 5.163578 5.770074 14 H 4.822109 4.763984 2.475278 5.492400 5.892990 15 C 3.794570 5.398731 4.688334 2.686784 4.668730 16 H 4.139806 5.906102 5.440570 2.675459 4.874533 17 H 4.052721 5.781179 5.255420 2.686421 4.815573 18 O 5.158444 5.865414 4.024973 4.998805 6.230366 19 O 6.086936 7.550275 6.361756 4.849339 6.967506 11 12 13 14 15 11 S 0.000000 12 C 2.718992 0.000000 13 H 3.311539 1.110998 0.000000 14 H 3.469796 1.114647 1.805778 0.000000 15 C 1.720531 3.003793 3.555445 3.929298 0.000000 16 H 2.198864 3.910903 4.597615 4.698628 1.126277 17 H 2.414743 3.640756 3.894977 4.685351 1.127292 18 O 1.602040 1.428572 2.090967 1.994439 2.661157 19 O 1.469936 3.957935 4.276698 4.809194 2.319944 16 17 18 19 16 H 0.000000 17 H 1.804171 0.000000 18 O 3.409508 3.385350 0.000000 19 O 2.600127 2.400547 2.866232 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 -3.226252 0.283014 0.038894 2 6 0 -2.175764 1.191944 -0.010051 3 6 0 -0.838976 0.752136 -0.063526 4 6 0 -0.567138 -0.623734 -0.028814 5 6 0 -1.640315 -1.538573 -0.002517 6 6 0 -2.956840 -1.092784 0.029489 7 1 0 -4.260285 0.627964 0.078104 8 1 0 -2.376681 2.265265 -0.016044 9 1 0 -1.419075 -2.607154 -0.005336 10 1 0 -3.785153 -1.802671 0.047726 11 16 0 2.144813 -0.072990 0.295167 12 6 0 0.234463 1.785301 -0.243570 13 1 0 0.235754 2.107761 -1.306742 14 1 0 0.029492 2.675636 0.394965 15 6 0 0.837105 -1.148242 -0.011361 16 1 0 1.028809 -1.896880 0.807963 17 1 0 0.917879 -1.713366 -0.983419 18 8 0 1.552282 1.409286 0.159897 19 8 0 3.112037 -0.927174 -0.408792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3384911 0.6895799 0.5442059 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 339.8854661597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002362 -0.000006 0.001404 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465463230058E-01 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 0.9986 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 -0.001980039 -0.001057136 -0.000058657 2 6 0.004411534 -0.000981495 0.000481593 3 6 -0.003183236 0.004484910 0.001016866 4 6 0.003318352 0.002415589 -0.007988537 5 6 0.001669540 0.004443213 -0.001514136 6 6 -0.000985169 -0.000743213 0.000246049 7 1 0.001351084 0.000505607 -0.000058133 8 1 -0.001649950 -0.000046520 -0.000034764 9 1 -0.000605189 -0.001325376 -0.000276326 10 1 0.000985815 0.001017921 -0.000041817 11 16 0.040674049 0.033543542 -0.016960710 12 6 0.000220062 -0.008351839 0.001941375 13 1 0.003853661 0.004426159 -0.000816900 14 1 0.001792424 0.001245221 0.000723429 15 6 -0.063999009 -0.024158878 0.007062229 16 1 -0.012614019 -0.003461961 0.005404861 17 1 0.005709644 0.006187054 -0.003850383 18 8 -0.001174301 -0.015396553 0.007371478 19 8 0.022204747 -0.002746245 0.007352483 ------------------------------------------------------------------- Cartesian Forces: Max 0.063999009 RMS 0.012716260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065709019 RMS 0.008527674 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00961 -0.00045 0.00299 0.01088 0.01090 Eigenvalues --- 0.01233 0.01961 0.02287 0.02427 0.02524 Eigenvalues --- 0.02702 0.03106 0.03865 0.04434 0.04883 Eigenvalues --- 0.05703 0.09083 0.09338 0.10949 0.11023 Eigenvalues --- 0.11080 0.11233 0.11390 0.12338 0.13426 Eigenvalues --- 0.14891 0.15375 0.16021 0.17023 0.18271 Eigenvalues --- 0.22604 0.25820 0.25998 0.27102 0.27467 Eigenvalues --- 0.28418 0.28541 0.28814 0.30135 0.31051 Eigenvalues --- 0.35225 0.44888 0.45308 0.47671 0.51034 Eigenvalues --- 0.55193 0.56437 0.59062 0.60390 0.67608 Eigenvalues --- 0.72660 RFO step: Lambda=-3.05396449D-02 EMin=-9.60639833D-03 Quartic linear search produced a step of 0.38212. Iteration 1 RMS(Cart)= 0.11437670 RMS(Int)= 0.06960184 Iteration 2 RMS(Cart)= 0.06946973 RMS(Int)= 0.02507185 Iteration 3 RMS(Cart)= 0.02492022 RMS(Int)= 0.01650610 Iteration 4 RMS(Cart)= 0.00337511 RMS(Int)= 0.01632429 Iteration 5 RMS(Cart)= 0.00005231 RMS(Int)= 0.01632424 Iteration 6 RMS(Cart)= 0.00000225 RMS(Int)= 0.01632424 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01632424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62670 0.00081 0.00838 -0.00158 0.00817 2.63488 R2 2.64932 0.00056 -0.00647 0.00786 0.00410 2.65342 R3 2.06123 -0.00109 -0.00445 -0.00024 -0.00469 2.05654 R4 2.66129 -0.00007 -0.00679 0.00121 -0.00691 2.65438 R5 2.06354 -0.00083 -0.00402 0.00029 -0.00373 2.05982 R6 2.65109 0.00087 -0.00936 -0.01210 -0.03272 2.61837 R7 2.83592 0.00293 0.03660 -0.04335 -0.01096 2.82496 R8 2.66534 -0.00138 -0.00554 0.00110 -0.00581 2.65953 R9 2.83290 -0.00692 0.03702 -0.04804 -0.01383 2.81906 R10 2.62732 0.00015 0.00837 -0.00104 0.00865 2.63598 R11 2.06216 -0.00084 -0.00431 -0.00037 -0.00468 2.05747 R12 2.06177 -0.00102 -0.00429 0.00042 -0.00387 2.05790 R13 3.25133 0.06571 0.16890 -0.05247 0.12559 3.37692 R14 3.02742 0.01422 0.09059 0.02235 0.11982 3.14724 R15 2.77778 0.00375 0.00016 -0.02798 -0.02782 2.74995 R16 2.09948 -0.00093 0.01974 -0.02069 -0.00096 2.09853 R17 2.10638 -0.00062 0.02149 -0.01269 0.00880 2.11518 R18 2.69961 -0.00362 0.02641 -0.04909 -0.02659 2.67303 R19 2.12836 -0.00148 0.02709 -0.04592 -0.01883 2.10952 R20 2.13027 -0.00242 0.02758 -0.03440 -0.00682 2.12345 A1 2.09006 -0.00004 -0.00284 0.00154 -0.00114 2.08891 A2 2.10705 -0.00095 0.00037 -0.00783 -0.00754 2.09951 A3 2.08606 0.00099 0.00246 0.00627 0.00865 2.09471 A4 2.11122 -0.00040 0.00146 -0.01090 -0.01340 2.09782 A5 2.09888 -0.00127 -0.00251 -0.00544 -0.00596 2.09291 A6 2.07305 0.00167 0.00104 0.01634 0.01935 2.09240 A7 2.08205 -0.00021 0.00159 0.01009 0.01522 2.09727 A8 2.05841 -0.00386 -0.01455 0.01814 0.01916 2.07757 A9 2.14071 0.00401 0.01227 -0.03013 -0.03795 2.10276 A10 2.08191 0.00078 0.00049 0.00318 0.00738 2.08929 A11 2.12344 0.00410 0.00993 -0.01221 -0.02230 2.10113 A12 2.07782 -0.00487 -0.01043 0.00916 0.01477 2.09259 A13 2.10942 -0.00039 0.00142 -0.00913 -0.01178 2.09764 A14 2.07241 0.00143 0.00062 0.01323 0.01588 2.08829 A15 2.10136 -0.00104 -0.00204 -0.00410 -0.00410 2.09725 A16 2.09068 0.00025 -0.00248 0.00458 0.00218 2.09286 A17 2.08576 0.00089 0.00222 0.00476 0.00693 2.09269 A18 2.10675 -0.00113 0.00026 -0.00933 -0.00912 2.09763 A19 1.85675 -0.01810 -0.06565 -0.00949 -0.10051 1.75624 A20 1.62246 0.03086 0.01073 -0.07574 -0.16671 1.45575 A21 2.40475 -0.01564 -0.05625 -0.31009 -0.40455 2.00020 A22 1.89174 0.00567 0.01384 0.03390 0.06407 1.95581 A23 1.92799 0.00087 0.00390 0.00007 0.00170 1.92969 A24 2.03168 -0.00052 -0.02100 -0.02076 -0.07746 1.95422 A25 1.89292 -0.00040 -0.00470 0.01086 0.00341 1.89633 A26 1.92367 -0.00401 0.01145 0.00831 0.02898 1.95264 A27 1.79065 -0.00209 -0.00373 -0.03394 -0.02513 1.76551 A28 2.08907 -0.00261 -0.00244 -0.01240 -0.01201 2.07706 A29 1.98283 -0.00575 0.00413 0.03012 0.03899 2.02182 A30 1.80542 0.00524 0.00306 0.03706 0.03404 1.83946 A31 1.72787 0.01045 -0.00749 -0.01292 -0.01998 1.70790 A32 1.99595 -0.00464 0.01470 -0.00939 0.00299 1.99894 A33 1.85654 -0.00372 -0.01352 -0.03877 -0.05211 1.80443 A34 2.22505 0.01213 0.03301 -0.04893 -0.02855 2.19650 D1 -0.00470 -0.00044 -0.00119 -0.00484 -0.00574 -0.01044 D2 3.12791 -0.00036 -0.00354 -0.00467 -0.00760 3.12032 D3 -3.13933 -0.00017 0.00060 -0.00208 -0.00152 -3.14085 D4 -0.00671 -0.00009 -0.00176 -0.00190 -0.00338 -0.01009 D5 0.02172 0.00009 0.00557 0.00651 0.01189 0.03361 D6 -3.12019 0.00034 0.00547 0.00997 0.01529 -3.10490 D7 -3.12676 -0.00019 0.00380 0.00372 0.00762 -3.11914 D8 0.01452 0.00006 0.00370 0.00718 0.01102 0.02554 D9 -0.03143 0.00019 -0.00818 -0.00639 -0.01520 -0.04664 D10 3.04388 -0.00059 -0.02494 -0.03887 -0.06171 2.98217 D11 3.11900 0.00013 -0.00585 -0.00645 -0.01321 3.10579 D12 -0.08887 -0.00065 -0.02261 -0.03893 -0.05972 -0.14859 D13 0.04997 0.00046 0.01296 0.01584 0.02969 0.07966 D14 -3.08571 -0.00222 0.01408 -0.01014 0.00407 -3.08164 D15 -3.02208 0.00160 0.03091 0.04791 0.07457 -2.94751 D16 0.12544 -0.00108 0.03204 0.02194 0.04895 0.17438 D17 -1.32868 -0.00241 -0.08159 -0.20584 -0.29017 -1.61884 D18 0.74295 0.00106 -0.07696 -0.17200 -0.24347 0.49947 D19 2.77515 -0.00137 -0.09340 -0.22981 -0.32139 2.45377 D20 1.74426 -0.00341 -0.09911 -0.23777 -0.33466 1.40960 D21 -2.46730 0.00006 -0.09449 -0.20393 -0.28797 -2.75527 D22 -0.43510 -0.00236 -0.11092 -0.26174 -0.36588 -0.80097 D23 -0.03360 -0.00082 -0.00872 -0.01392 -0.02276 -0.05636 D24 3.11050 -0.00075 -0.00814 -0.01646 -0.02505 3.08545 D25 3.10223 0.00182 -0.00977 0.01130 0.00261 3.10484 D26 -0.03685 0.00189 -0.00919 0.00876 0.00032 -0.03654 D27 0.22169 0.00203 0.05715 0.18293 0.23549 0.45718 D28 2.25452 0.00959 0.04841 0.18120 0.23148 2.48600 D29 -2.02360 0.00560 0.03612 0.17119 0.20889 -1.81471 D30 -2.91400 -0.00067 0.05825 0.15703 0.20985 -2.70415 D31 -0.88117 0.00689 0.04951 0.15530 0.20583 -0.67534 D32 1.12390 0.00291 0.03722 0.14530 0.18325 1.30714 D33 -0.00252 0.00054 -0.00063 0.00287 0.00207 -0.00045 D34 3.13940 0.00029 -0.00053 -0.00064 -0.00134 3.13805 D35 3.13653 0.00048 -0.00122 0.00547 0.00440 3.14093 D36 -0.00474 0.00023 -0.00112 0.00196 0.00099 -0.00375 D37 -0.23291 -0.00004 -0.05763 -0.14326 -0.17685 -0.40977 D38 -2.39458 0.00056 -0.05549 -0.16466 -0.20425 -2.59883 D39 1.92262 0.00071 -0.04135 -0.10929 -0.13464 1.78798 D40 -2.71155 0.00933 0.06089 0.25566 0.31429 -2.39725 D41 1.40997 0.00993 0.06302 0.23427 0.28690 1.69687 D42 -0.55602 0.01008 0.07717 0.28964 0.35651 -0.19951 D43 -0.08365 -0.00285 -0.02380 -0.09459 -0.14828 -0.23194 D44 1.90319 0.01261 -0.20892 -0.48621 -0.60690 1.29629 D45 0.40499 0.00345 0.10374 0.29358 0.41105 0.81604 D46 -1.75803 -0.00047 0.09101 0.25655 0.36179 -1.39624 D47 2.51210 0.00275 0.09341 0.25802 0.35904 2.87114 Item Value Threshold Converged? Maximum Force 0.065709 0.000450 NO RMS Force 0.008528 0.000300 NO Maximum Displacement 0.826245 0.001800 NO RMS Displacement 0.173268 0.001200 NO Predicted change in Energy=-2.413043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.730204 3.963444 -0.277677 2 6 0 5.123203 4.023908 -0.273523 3 6 0 5.776240 5.264363 -0.185111 4 6 0 5.040466 6.438119 -0.157286 5 6 0 3.634804 6.379430 -0.120698 6 6 0 2.982452 5.147916 -0.180330 7 1 0 3.222618 3.003177 -0.345416 8 1 0 5.707360 3.105313 -0.328855 9 1 0 3.059033 7.300458 -0.045792 10 1 0 1.894874 5.102303 -0.148696 11 16 0 7.367501 7.893276 -0.843988 12 6 0 7.256090 5.291946 0.024697 13 1 0 7.523708 5.352521 1.100756 14 1 0 7.732136 4.377713 -0.411652 15 6 0 5.730134 7.760805 -0.140557 16 1 0 5.243053 8.571077 -0.734160 17 1 0 5.646169 8.127602 0.918251 18 8 0 7.878844 6.312261 -0.731581 19 8 0 7.628098 8.699867 0.338867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394317 0.000000 3 C 2.426360 1.404637 0.000000 4 C 2.802730 2.418423 1.385583 0.000000 5 C 2.422959 2.790550 2.415216 1.407361 0.000000 6 C 1.404131 2.419689 2.796217 2.429109 1.394900 7 H 1.088276 2.158537 3.414622 3.890860 3.408736 8 H 2.155958 1.090008 2.164926 3.403201 3.880548 9 H 3.411731 3.879232 3.398280 2.163825 1.088769 10 H 2.163810 3.405969 3.884918 3.417488 2.158517 11 S 5.384628 4.509359 3.142835 2.829158 4.092420 12 C 3.779977 2.499213 1.494904 2.501164 3.783843 13 H 4.268523 3.068597 2.171376 2.987923 4.203578 14 H 4.025547 2.636436 2.159398 3.399274 4.569426 15 C 4.294004 3.788198 2.497265 1.491785 2.509781 16 H 4.871075 4.572012 3.394127 2.218859 2.786775 17 H 4.737233 4.305128 3.071232 2.092370 2.860264 18 O 4.788965 3.611086 2.411984 2.898629 4.288306 19 O 6.165015 5.339861 3.937844 3.472393 4.641338 6 7 8 9 10 6 C 0.000000 7 H 2.164449 0.000000 8 H 3.408726 2.486896 0.000000 9 H 2.158101 4.310819 4.969206 0.000000 10 H 1.088994 2.491573 4.307607 2.489526 0.000000 11 S 5.215946 6.429751 5.093723 4.421702 6.182443 12 C 4.280977 4.652349 2.702763 4.653427 5.367371 13 H 4.722928 5.109815 3.223795 5.004234 5.771267 14 H 4.817284 4.714816 2.392818 5.523965 5.887938 15 C 3.791903 5.381880 4.659354 2.712136 4.666575 16 H 4.139453 5.935890 5.500402 2.618829 4.856487 17 H 4.144972 5.807770 5.175172 2.882155 4.935891 18 O 5.063026 5.725348 3.893847 4.967638 6.132834 19 O 5.870940 7.233863 5.952656 4.794024 6.786018 11 12 13 14 15 11 S 0.000000 12 C 2.744802 0.000000 13 H 3.203414 1.110492 0.000000 14 H 3.560766 1.119305 1.811373 0.000000 15 C 1.786990 2.907080 3.249245 3.940408 0.000000 16 H 2.232656 3.921846 4.350564 4.887110 1.116312 17 H 2.474546 3.381010 3.355523 4.492390 1.123684 18 O 1.665448 1.414504 2.098733 1.966305 2.657921 19 O 1.455213 3.442530 3.434544 4.388065 2.171163 16 17 18 19 16 H 0.000000 17 H 1.757735 0.000000 18 O 3.471261 3.316964 0.000000 19 O 2.618475 2.142712 2.628573 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 -3.172759 0.388675 0.089317 2 6 0 -2.080117 1.249810 -0.003946 3 6 0 -0.778878 0.731315 -0.108557 4 6 0 -0.569188 -0.637584 -0.064006 5 6 0 -1.671689 -1.510681 -0.010531 6 6 0 -2.967588 -1.000182 0.065511 7 1 0 -4.181658 0.788676 0.169732 8 1 0 -2.236733 2.328506 -0.005875 9 1 0 -1.507837 -2.586898 -0.028623 10 1 0 -3.820859 -1.675747 0.103563 11 16 0 2.165588 -0.183286 0.500570 12 6 0 0.350654 1.661914 -0.413320 13 1 0 0.554429 1.727696 -1.502972 14 1 0 0.128656 2.689093 -0.028013 15 6 0 0.816026 -1.190272 -0.097757 16 1 0 0.998272 -2.086001 0.543031 17 1 0 0.954678 -1.584146 -1.140975 18 8 0 1.515097 1.339456 0.322150 19 8 0 2.847764 -0.692778 -0.679557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3487306 0.7079845 0.5729119 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 342.6686906378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.009831 -0.001280 0.011438 Ang= -1.73 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) = -0.461712362953E-01 A.U. after 19 cycles NFock= 18 Conv=0.48D-08 -V/T= 0.9987 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 0.000260286 0.001315257 -0.000284238 2 6 -0.003032608 -0.002702107 -0.000157286 3 6 0.002830827 -0.013394941 0.007897663 4 6 -0.006459416 0.019226365 -0.006198515 5 6 -0.003384421 -0.001054995 -0.003120431 6 6 0.001844103 0.000671652 0.000358879 7 1 0.000128111 0.000253702 0.000018898 8 1 -0.000384224 0.000234484 0.000145621 9 1 -0.000111673 -0.000421198 -0.000359459 10 1 0.000271572 0.000096312 -0.000110924 11 16 -0.003186687 -0.019611674 0.020358262 12 6 0.002237785 -0.009563113 -0.003078590 13 1 -0.000054405 0.004647246 -0.002677346 14 1 0.001945118 0.001243101 0.002449374 15 6 -0.058696667 -0.015831659 -0.021629021 16 1 -0.015313070 -0.004313145 0.005064518 17 1 0.009668243 0.001752116 -0.001251495 18 8 0.014188754 0.005451267 -0.011189685 19 8 0.057248371 0.032001331 0.013763773 ------------------------------------------------------------------- Cartesian Forces: Max 0.058696667 RMS 0.013947294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077441751 RMS 0.012962947 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 3.75D-04 DEPred=-2.41D-02 R=-1.55D-02 Trust test=-1.55D-02 RLast= 1.53D+00 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46526. Iteration 1 RMS(Cart)= 0.08539943 RMS(Int)= 0.00990208 Iteration 2 RMS(Cart)= 0.01097855 RMS(Int)= 0.00295836 Iteration 3 RMS(Cart)= 0.00024513 RMS(Int)= 0.00295142 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00295142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 -0.00038 -0.00380 0.00000 -0.00405 2.63083 R2 2.65342 -0.00060 -0.00191 0.00000 -0.00248 2.65094 R3 2.05654 -0.00028 0.00218 0.00000 0.00218 2.05873 R4 2.65438 0.00288 0.00322 0.00000 0.00354 2.65792 R5 2.05982 -0.00041 0.00173 0.00000 0.00173 2.06155 R6 2.61837 0.01810 0.01522 0.00000 0.01773 2.63610 R7 2.82496 0.01395 0.00510 0.00000 0.00673 2.83169 R8 2.65953 0.00129 0.00270 0.00000 0.00295 2.66248 R9 2.81906 -0.00809 0.00644 0.00000 0.00657 2.82563 R10 2.63598 -0.00231 -0.00403 0.00000 -0.00435 2.63163 R11 2.05747 -0.00032 0.00218 0.00000 0.00218 2.05965 R12 2.05790 -0.00028 0.00180 0.00000 0.00180 2.05970 R13 3.37692 0.04747 -0.05843 0.00000 -0.06073 3.31619 R14 3.14724 0.00039 -0.05575 0.00000 -0.05728 3.08996 R15 2.74995 0.03918 0.01294 0.00000 0.01294 2.76290 R16 2.09853 -0.00235 0.00044 0.00000 0.00044 2.09897 R17 2.11518 -0.00114 -0.00410 0.00000 -0.00410 2.11108 R18 2.67303 0.00565 0.01237 0.00000 0.01322 2.68624 R19 2.10952 0.00086 0.00876 0.00000 0.00876 2.11829 R20 2.12345 -0.00133 0.00317 0.00000 0.00317 2.12663 A1 2.08891 0.00258 0.00053 0.00000 0.00056 2.08947 A2 2.09951 -0.00129 0.00351 0.00000 0.00349 2.10300 A3 2.09471 -0.00129 -0.00402 0.00000 -0.00404 2.09067 A4 2.09782 0.00102 0.00624 0.00000 0.00718 2.10499 A5 2.09291 -0.00069 0.00277 0.00000 0.00230 2.09522 A6 2.09240 -0.00032 -0.00900 0.00000 -0.00947 2.08293 A7 2.09727 -0.00545 -0.00708 0.00000 -0.00816 2.08912 A8 2.07757 -0.00015 -0.00891 0.00000 -0.01257 2.06500 A9 2.10276 0.00587 0.01766 0.00000 0.02256 2.12531 A10 2.08929 0.00030 -0.00343 0.00000 -0.00395 2.08534 A11 2.10113 -0.00161 0.01038 0.00000 0.01404 2.11517 A12 2.09259 0.00126 -0.00687 0.00000 -0.00994 2.08265 A13 2.09764 -0.00032 0.00548 0.00000 0.00626 2.10390 A14 2.08829 0.00049 -0.00739 0.00000 -0.00778 2.08051 A15 2.09725 -0.00017 0.00191 0.00000 0.00152 2.09877 A16 2.09286 0.00191 -0.00101 0.00000 -0.00107 2.09179 A17 2.09269 -0.00087 -0.00323 0.00000 -0.00320 2.08950 A18 2.09763 -0.00103 0.00424 0.00000 0.00427 2.10190 A19 1.75624 0.00234 0.04676 0.00000 0.05393 1.81017 A20 1.45575 0.07744 0.07756 0.00000 0.09609 1.55184 A21 2.00020 -0.00105 0.18822 0.00000 0.19629 2.19649 A22 1.95581 0.00657 -0.02981 0.00000 -0.03294 1.92287 A23 1.92969 -0.00245 -0.00079 0.00000 -0.00039 1.92930 A24 1.95422 -0.00219 0.03604 0.00000 0.04310 1.99732 A25 1.89633 -0.00029 -0.00159 0.00000 -0.00097 1.89536 A26 1.95264 -0.00233 -0.01348 0.00000 -0.01541 1.93723 A27 1.76551 -0.00011 0.01169 0.00000 0.00940 1.77491 A28 2.07706 -0.00333 0.00559 0.00000 0.00458 2.08164 A29 2.02182 -0.00662 -0.01814 0.00000 -0.01876 2.00306 A30 1.83946 0.00405 -0.01584 0.00000 -0.01470 1.82476 A31 1.70790 0.01648 0.00930 0.00000 0.00948 1.71738 A32 1.99894 -0.00977 -0.00139 0.00000 -0.00093 1.99801 A33 1.80443 -0.00105 0.02424 0.00000 0.02421 1.82864 A34 2.19650 -0.00204 0.01328 0.00000 0.01578 2.21228 D1 -0.01044 0.00026 0.00267 0.00000 0.00268 -0.00776 D2 3.12032 0.00119 0.00353 0.00000 0.00355 3.12387 D3 -3.14085 -0.00020 0.00071 0.00000 0.00072 -3.14013 D4 -0.01009 0.00074 0.00157 0.00000 0.00159 -0.00850 D5 0.03361 -0.00031 -0.00553 0.00000 -0.00553 0.02808 D6 -3.10490 -0.00005 -0.00711 0.00000 -0.00712 -3.11202 D7 -3.11914 0.00015 -0.00355 0.00000 -0.00353 -3.12267 D8 0.02554 0.00040 -0.00513 0.00000 -0.00512 0.02042 D9 -0.04664 0.00047 0.00707 0.00000 0.00718 -0.03945 D10 2.98217 0.00356 0.02871 0.00000 0.02865 3.01082 D11 3.10579 -0.00046 0.00615 0.00000 0.00625 3.11204 D12 -0.14859 0.00262 0.02779 0.00000 0.02771 -0.12088 D13 0.07966 -0.00076 -0.01381 0.00000 -0.01407 0.06559 D14 -3.08164 -0.00358 -0.00189 0.00000 -0.00213 -3.08376 D15 -2.94751 -0.00348 -0.03469 0.00000 -0.03392 -2.98143 D16 0.17438 -0.00630 -0.02277 0.00000 -0.02198 0.15241 D17 -1.61884 -0.00269 0.13500 0.00000 0.13558 -1.48327 D18 0.49947 -0.00027 0.11328 0.00000 0.11217 0.61165 D19 2.45377 -0.00308 0.14953 0.00000 0.14898 2.60275 D20 1.40960 -0.00035 0.15570 0.00000 0.15541 1.56501 D21 -2.75527 0.00207 0.13398 0.00000 0.13201 -2.62326 D22 -0.80097 -0.00074 0.17023 0.00000 0.16881 -0.63216 D23 -0.05636 0.00036 0.01059 0.00000 0.01069 -0.04567 D24 3.08545 -0.00036 0.01166 0.00000 0.01175 3.09720 D25 3.10484 0.00320 -0.00121 0.00000 -0.00130 3.10354 D26 -0.03654 0.00248 -0.00015 0.00000 -0.00024 -0.03678 D27 0.45718 -0.00562 -0.10956 0.00000 -0.10895 0.34823 D28 2.48600 0.00912 -0.10770 0.00000 -0.10806 2.37793 D29 -1.81471 0.00706 -0.09719 0.00000 -0.09741 -1.91212 D30 -2.70415 -0.00845 -0.09763 0.00000 -0.09695 -2.80111 D31 -0.67534 0.00628 -0.09577 0.00000 -0.09607 -0.77141 D32 1.30714 0.00423 -0.08526 0.00000 -0.08542 1.22172 D33 -0.00045 0.00017 -0.00096 0.00000 -0.00097 -0.00141 D34 3.13805 -0.00009 0.00062 0.00000 0.00062 3.13867 D35 3.14093 0.00089 -0.00205 0.00000 -0.00205 3.13889 D36 -0.00375 0.00063 -0.00046 0.00000 -0.00046 -0.00421 D37 -0.40977 0.01417 0.08228 0.00000 0.07872 -0.33105 D38 -2.59883 0.01167 0.09503 0.00000 0.09268 -2.50615 D39 1.78798 0.00710 0.06264 0.00000 0.06023 1.84821 D40 -2.39725 0.00342 -0.14623 0.00000 -0.14601 -2.54327 D41 1.69687 0.00091 -0.13348 0.00000 -0.13205 1.56482 D42 -0.19951 -0.00366 -0.16587 0.00000 -0.16450 -0.36400 D43 -0.23194 -0.02116 0.06899 0.00000 0.07320 -0.15874 D44 1.29629 0.06588 0.28237 0.00000 0.26863 1.56492 D45 0.81604 0.01318 -0.19124 0.00000 -0.19362 0.62242 D46 -1.39624 0.00798 -0.16832 0.00000 -0.17100 -1.56724 D47 2.87114 0.00932 -0.16705 0.00000 -0.16854 2.70260 Item Value Threshold Converged? Maximum Force 0.077442 0.000450 NO RMS Force 0.012963 0.000300 NO Maximum Displacement 0.442960 0.001800 NO RMS Displacement 0.084263 0.001200 NO Predicted change in Energy=-1.002738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.721879 3.963686 -0.254221 2 6 0 5.113077 4.015811 -0.255140 3 6 0 5.783512 5.249957 -0.179849 4 6 0 5.048402 6.435168 -0.151283 5 6 0 3.641053 6.377572 -0.117939 6 6 0 2.981498 5.152093 -0.168079 7 1 0 3.204495 3.006647 -0.311239 8 1 0 5.694210 3.093913 -0.305207 9 1 0 3.072225 7.305049 -0.053509 10 1 0 1.892758 5.109558 -0.139424 11 16 0 7.389434 7.885870 -0.695438 12 6 0 7.272579 5.240872 -0.012537 13 1 0 7.536687 5.147444 1.062281 14 1 0 7.724004 4.382036 -0.566263 15 6 0 5.727201 7.767458 -0.145470 16 1 0 5.273134 8.528832 -0.831516 17 1 0 5.548668 8.171230 0.889680 18 8 0 7.937829 6.348030 -0.606089 19 8 0 7.614342 8.934271 0.298493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392175 0.000000 3 C 2.431123 1.406510 0.000000 4 C 2.806864 2.422449 1.394965 0.000000 5 C 2.419081 2.786323 2.421875 1.408921 0.000000 6 C 1.402817 2.417094 2.803747 2.432829 1.392597 7 H 1.089430 2.159686 3.420677 3.896195 3.404568 8 H 2.156199 1.090925 2.161531 3.406575 3.877234 9 H 3.409845 3.876186 3.404473 2.161371 1.089922 10 H 2.161454 3.402958 3.893496 3.422787 2.159828 11 S 5.387872 4.511433 3.129354 2.807325 4.081523 12 C 3.781149 2.494610 1.498464 2.528351 3.806727 13 H 4.205618 2.981623 2.151051 3.053283 4.252305 14 H 4.036012 2.654780 2.160581 3.398000 4.566579 15 C 4.301376 3.803162 2.518365 1.495259 2.506902 16 H 4.855948 4.552493 3.381741 2.212837 2.792991 17 H 4.727483 4.332189 3.119755 2.085133 2.805619 18 O 4.856248 3.679896 2.455305 2.926300 4.324517 19 O 6.337467 5.545637 4.141850 3.609967 4.743116 6 7 8 9 10 6 C 0.000000 7 H 2.161749 0.000000 8 H 3.407890 2.491251 0.000000 9 H 2.157910 4.308152 4.967074 0.000000 10 H 1.089947 2.484433 4.305966 2.493733 0.000000 11 S 5.213592 6.439576 5.097933 4.403149 6.183082 12 C 4.294816 4.650837 2.680734 4.680328 5.382918 13 H 4.718427 5.023689 3.079243 5.082486 5.770569 14 H 4.821089 4.731035 2.418155 5.517786 5.891935 15 C 3.792035 5.390440 4.676391 2.696512 4.665557 16 H 4.134503 5.919838 5.476555 2.635705 4.857712 17 H 4.101756 5.797436 5.218054 2.787946 4.878377 18 O 5.117356 5.801398 3.964043 4.989522 6.188252 19 O 5.998817 7.413181 6.177471 4.838294 6.896138 11 12 13 14 15 11 S 0.000000 12 C 2.734232 0.000000 13 H 3.257336 1.110727 0.000000 14 H 3.522141 1.117138 1.809169 0.000000 15 C 1.754852 2.964709 3.405492 3.952894 0.000000 16 H 2.215997 3.934360 4.488198 4.824213 1.120948 17 H 2.445904 3.517507 3.622884 4.605414 1.125363 18 O 1.635137 1.421500 2.094225 1.977988 2.667175 19 O 1.462063 3.722196 3.863866 4.634940 2.262710 16 17 18 19 16 H 0.000000 17 H 1.779414 0.000000 18 O 3.450697 3.357003 0.000000 19 O 2.631075 2.280075 2.758905 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 -3.202677 0.336005 0.060881 2 6 0 -2.130606 1.221106 -0.012666 3 6 0 -0.810444 0.742052 -0.089807 4 6 0 -0.569876 -0.631282 -0.044973 5 6 0 -1.658349 -1.524886 -0.003062 6 6 0 -2.965180 -1.046508 0.048624 7 1 0 -4.224571 0.709087 0.119199 8 1 0 -2.310150 2.297129 -0.020253 9 1 0 -1.466231 -2.597718 -0.010326 10 1 0 -3.805951 -1.739482 0.078250 11 16 0 2.153843 -0.126846 0.411061 12 6 0 0.290124 1.728146 -0.338326 13 1 0 0.401117 1.911655 -1.428151 14 1 0 0.066976 2.699854 0.165644 15 6 0 0.823417 -1.173963 -0.050472 16 1 0 1.007043 -2.003796 0.680406 17 1 0 0.936357 -1.652778 -1.062609 18 8 0 1.536606 1.378603 0.248840 19 8 0 2.997827 -0.815907 -0.563881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3408514 0.6968099 0.5567879 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 340.9866668982 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004029 -0.000298 0.005632 Ang= -0.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.005980 0.001047 -0.005762 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) = -0.542704062022E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9984 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 -0.000744893 0.000043646 -0.000154080 2 6 0.000613273 -0.001690534 0.000167269 3 6 0.000068539 -0.003933784 0.004053222 4 6 -0.001012654 0.010383815 -0.006951867 5 6 -0.000833694 0.001548164 -0.002310900 6 6 0.000418530 0.000054054 0.000313011 7 1 0.000690332 0.000337548 -0.000021889 8 1 -0.000963569 0.000053455 0.000047596 9 1 -0.000349545 -0.000785985 -0.000321101 10 1 0.000553015 0.000535204 -0.000082364 11 16 0.014083080 0.007029347 0.001460232 12 6 0.000503553 -0.007693125 -0.001061333 13 1 0.001838899 0.004608561 -0.001739493 14 1 0.001813331 0.001048168 0.001594977 15 6 -0.054478240 -0.020602075 -0.005458718 16 1 -0.013636212 -0.004020495 0.005110755 17 1 0.007682207 0.003933774 -0.002486886 18 8 0.007017375 -0.004199450 0.000238458 19 8 0.036736674 0.013349712 0.007603112 ------------------------------------------------------------------- Cartesian Forces: Max 0.054478240 RMS 0.010202502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052382761 RMS 0.008989055 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.69792 -0.00029 0.00294 0.00727 0.01088 Eigenvalues --- 0.01220 0.01907 0.02257 0.02416 0.02522 Eigenvalues --- 0.02701 0.03104 0.03719 0.03920 0.04435 Eigenvalues --- 0.04889 0.05653 0.09094 0.10582 0.10949 Eigenvalues --- 0.11043 0.11079 0.11343 0.11604 0.13721 Eigenvalues --- 0.14882 0.15478 0.16085 0.16835 0.17426 Eigenvalues --- 0.18153 0.22685 0.25818 0.26014 0.27102 Eigenvalues --- 0.27469 0.28545 0.28633 0.30118 0.30875 Eigenvalues --- 0.31903 0.39721 0.44953 0.45601 0.48157 Eigenvalues --- 0.54013 0.57254 0.59046 0.60750 0.65500 Eigenvalues --- 0.71214 RFO step: Lambda=-1.70131758D+00 EMin=-1.69791883D+00 I= 1 Eig= -1.70D+00 Dot1= 4.56D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -2.94D-04 Dot1= 1.85D-03 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 4.75D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.74D-04. Quartic linear search produced a step of 0.00097. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07594132 RMS(Int)= 0.02282923 Iteration 2 RMS(Cart)= 0.02686990 RMS(Int)= 0.00197018 Iteration 3 RMS(Cart)= 0.00244381 RMS(Int)= 0.00056013 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00056013 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63083 0.00017 0.00000 0.01229 0.01236 2.64319 R2 2.65094 0.00010 0.00000 0.00217 0.00234 2.65328 R3 2.05873 -0.00062 0.00000 -0.00953 -0.00953 2.04919 R4 2.65792 0.00132 0.00000 -0.00156 -0.00166 2.65626 R5 2.06155 -0.00056 0.00000 -0.00785 -0.00785 2.05370 R6 2.63610 0.00766 -0.00001 0.02046 0.02004 2.65614 R7 2.83169 0.00679 0.00000 0.08379 0.08347 2.91516 R8 2.66248 -0.00001 0.00000 -0.01012 -0.01019 2.65228 R9 2.82563 -0.00764 -0.00001 -0.05249 -0.05238 2.77325 R10 2.63163 -0.00100 0.00000 0.00143 0.00153 2.63316 R11 2.05965 -0.00051 0.00000 -0.00740 -0.00740 2.05226 R12 2.05970 -0.00058 0.00000 -0.00895 -0.00895 2.05075 R13 3.31619 0.05238 0.00006 0.43162 0.43216 3.74835 R14 3.08996 0.00681 0.00006 0.12774 0.12790 3.21786 R15 2.76290 0.02039 -0.00001 -0.02695 -0.02697 2.73593 R16 2.09897 -0.00163 0.00000 0.00731 0.00731 2.10628 R17 2.11108 -0.00086 0.00000 0.00719 0.00719 2.11827 R18 2.68624 0.00012 -0.00001 -0.01916 -0.01950 2.66674 R19 2.11829 -0.00034 -0.00001 -0.00293 -0.00294 2.11535 R20 2.12663 -0.00209 0.00000 -0.01316 -0.01317 2.11346 A1 2.08947 0.00106 0.00000 0.00217 0.00216 2.09164 A2 2.10300 -0.00099 0.00000 -0.00751 -0.00751 2.09549 A3 2.09067 -0.00007 0.00000 0.00532 0.00533 2.09600 A4 2.10499 0.00010 -0.00001 -0.00013 -0.00040 2.10459 A5 2.09522 -0.00086 0.00000 -0.00960 -0.00946 2.08575 A6 2.08293 0.00076 0.00001 0.00971 0.00985 2.09278 A7 2.08912 -0.00222 0.00001 -0.01131 -0.01098 2.07814 A8 2.06500 -0.00129 0.00001 -0.03389 -0.03287 2.03213 A9 2.12531 0.00356 -0.00001 0.04342 0.04184 2.16716 A10 2.08534 0.00048 0.00000 0.01185 0.01186 2.09720 A11 2.11517 0.00105 -0.00001 0.01968 0.01890 2.13407 A12 2.08265 -0.00155 0.00000 -0.03152 -0.03076 2.05189 A13 2.10390 -0.00038 -0.00001 -0.00492 -0.00515 2.09875 A14 2.08051 0.00092 0.00001 0.01187 0.01198 2.09249 A15 2.09877 -0.00054 0.00000 -0.00695 -0.00684 2.09193 A16 2.09179 0.00096 0.00000 0.00134 0.00136 2.09314 A17 2.08950 0.00004 0.00000 0.00630 0.00630 2.09579 A18 2.10190 -0.00101 0.00000 -0.00764 -0.00765 2.09425 A19 1.81017 -0.00897 -0.00005 -0.07475 -0.07352 1.73665 A20 1.55184 0.04606 -0.00007 0.16212 0.16261 1.71445 A21 2.19649 -0.01209 -0.00020 -0.03039 -0.02833 2.16817 A22 1.92287 0.00582 0.00003 0.04956 0.04899 1.97186 A23 1.92930 -0.00097 0.00000 0.01944 0.01952 1.94882 A24 1.99732 -0.00063 -0.00003 -0.04183 -0.04249 1.95484 A25 1.89536 -0.00030 0.00000 -0.00988 -0.01081 1.88455 A26 1.93723 -0.00335 0.00001 -0.01741 -0.01666 1.92057 A27 1.77491 -0.00121 -0.00002 -0.00333 -0.00285 1.77206 A28 2.08164 -0.00177 -0.00001 -0.04114 -0.04137 2.04027 A29 2.00306 -0.00636 0.00002 -0.04643 -0.04529 1.95776 A30 1.82476 0.00425 0.00002 0.06032 0.05973 1.88449 A31 1.71738 0.01254 -0.00001 0.09207 0.09206 1.80944 A32 1.99801 -0.00727 0.00000 -0.04373 -0.04270 1.95531 A33 1.82864 -0.00214 -0.00003 -0.02783 -0.02653 1.80212 A34 2.21228 0.00570 -0.00001 0.04716 0.04668 2.25895 D1 -0.00776 -0.00016 0.00000 -0.00246 -0.00236 -0.01012 D2 3.12387 0.00022 0.00000 -0.00402 -0.00393 3.11994 D3 -3.14013 -0.00017 0.00000 -0.00048 -0.00042 -3.14055 D4 -0.00850 0.00021 0.00000 -0.00204 -0.00199 -0.01050 D5 0.02808 -0.00006 0.00001 0.00801 0.00807 0.03615 D6 -3.11202 0.00018 0.00001 0.00761 0.00761 -3.10441 D7 -3.12267 -0.00006 0.00000 0.00598 0.00606 -3.11661 D8 0.02042 0.00018 0.00001 0.00557 0.00560 0.02602 D9 -0.03945 0.00026 -0.00001 -0.01035 -0.01044 -0.04989 D10 3.01082 0.00101 -0.00003 -0.02954 -0.02939 2.98143 D11 3.11204 -0.00011 -0.00001 -0.00869 -0.00876 3.10328 D12 -0.12088 0.00063 -0.00003 -0.02788 -0.02770 -0.14858 D13 0.06559 0.00004 0.00002 0.01857 0.01881 0.08440 D14 -3.08376 -0.00273 0.00000 0.01905 0.01910 -3.06467 D15 -2.98143 -0.00046 0.00004 0.04272 0.04362 -2.93781 D16 0.15241 -0.00323 0.00003 0.04321 0.04390 0.19631 D17 -1.48327 -0.00231 -0.00015 -0.08508 -0.08581 -1.56908 D18 0.61165 0.00045 -0.00013 -0.05295 -0.05239 0.55926 D19 2.60275 -0.00210 -0.00017 -0.06986 -0.06938 2.53336 D20 1.56501 -0.00187 -0.00017 -0.10781 -0.10901 1.45600 D21 -2.62326 0.00089 -0.00015 -0.07567 -0.07559 -2.69885 D22 -0.63216 -0.00166 -0.00019 -0.09258 -0.09258 -0.72474 D23 -0.04567 -0.00038 -0.00001 -0.01348 -0.01364 -0.05931 D24 3.09720 -0.00060 -0.00001 -0.01193 -0.01206 3.08514 D25 3.10354 0.00233 0.00000 -0.01419 -0.01413 3.08941 D26 -0.03678 0.00211 0.00000 -0.01263 -0.01255 -0.04932 D27 0.34823 -0.00103 0.00012 0.00189 0.00235 0.35058 D28 2.37793 0.00961 0.00012 0.05797 0.05893 2.43687 D29 -1.91212 0.00654 0.00011 0.03912 0.03991 -1.87221 D30 -2.80111 -0.00378 0.00011 0.00256 0.00281 -2.79830 D31 -0.77141 0.00685 0.00011 0.05865 0.05939 -0.71202 D32 1.22172 0.00379 0.00010 0.03979 0.04037 1.26209 D33 -0.00141 0.00039 0.00000 -0.00009 -0.00013 -0.00154 D34 3.13867 0.00015 0.00000 0.00033 0.00034 3.13902 D35 3.13889 0.00061 0.00000 -0.00164 -0.00169 3.13719 D36 -0.00421 0.00037 0.00000 -0.00123 -0.00122 -0.00543 D37 -0.33105 0.00615 -0.00010 -0.01106 -0.01182 -0.34287 D38 -2.50615 0.00547 -0.00011 -0.00048 -0.00060 -2.50675 D39 1.84821 0.00352 -0.00007 -0.00407 -0.00332 1.84489 D40 -2.54327 0.00679 0.00016 -0.01464 -0.01446 -2.55772 D41 1.56482 0.00611 0.00015 -0.00406 -0.00324 1.56158 D42 -0.36400 0.00416 0.00019 -0.00765 -0.00596 -0.36997 D43 -0.15874 -0.01107 -0.00007 -0.03829 -0.03935 -0.19809 D44 1.56492 0.03688 -0.00033 0.10164 0.10142 1.66634 D45 0.62242 0.00836 0.00021 0.06663 0.06590 0.68832 D46 -1.56724 0.00376 0.00019 0.04714 0.04673 -1.52051 D47 2.70260 0.00612 0.00019 0.06737 0.06714 2.76974 Item Value Threshold Converged? Maximum Force 0.052383 0.000450 NO RMS Force 0.008989 0.000300 NO Maximum Displacement 0.603574 0.001800 NO RMS Displacement 0.097140 0.001200 NO Predicted change in Energy=-2.865273D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.717416 3.963672 -0.298862 2 6 0 5.114520 4.030274 -0.290378 3 6 0 5.770838 5.268043 -0.176436 4 6 0 5.004775 6.445663 -0.131958 5 6 0 3.603450 6.374484 -0.098557 6 6 0 2.961108 5.140685 -0.180522 7 1 0 3.219836 3.004150 -0.386192 8 1 0 5.694486 3.113983 -0.361929 9 1 0 3.017242 7.284504 -0.011176 10 1 0 1.877444 5.090317 -0.151885 11 16 0 7.490426 7.916533 -0.748479 12 6 0 7.296996 5.218447 0.042895 13 1 0 7.580974 5.186867 1.120245 14 1 0 7.759024 4.331148 -0.462817 15 6 0 5.617773 7.778852 -0.109227 16 1 0 5.064356 8.509280 -0.752068 17 1 0 5.493993 8.198105 0.920196 18 8 0 7.958591 6.286037 -0.600511 19 8 0 7.933739 8.974453 0.134912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398717 0.000000 3 C 2.435757 1.405634 0.000000 4 C 2.800969 2.423065 1.405568 0.000000 5 C 2.421801 2.795612 2.434717 1.403529 0.000000 6 C 1.404053 2.425338 2.812618 2.425263 1.393406 7 H 1.084387 2.156835 3.417136 3.885184 3.404268 8 H 2.152849 1.086770 2.163380 3.410085 3.882353 9 H 3.406014 3.881564 3.416975 2.160678 1.086007 10 H 2.162505 3.409037 3.897526 3.408454 2.151982 11 S 5.482961 4.577968 3.209161 2.953306 4.231890 12 C 3.808498 2.507195 1.542635 2.605938 3.872817 13 H 4.293851 3.067729 2.228129 3.128798 4.326269 14 H 4.061591 2.667145 2.216454 3.488055 4.645073 15 C 4.266487 3.786544 2.516368 1.467541 2.455577 16 H 4.762582 4.503017 3.366911 2.155598 2.668085 17 H 4.751078 4.356639 3.140782 2.101764 2.817375 18 O 4.844785 3.643266 2.449982 2.995005 4.384864 19 O 6.563038 5.707344 4.302622 3.878767 5.056259 6 7 8 9 10 6 C 0.000000 7 H 2.161949 0.000000 8 H 3.407607 2.477205 0.000000 9 H 2.151230 4.301524 4.968290 0.000000 10 H 1.085212 2.491789 4.303467 2.476570 0.000000 11 S 5.342530 6.519255 5.141917 4.577384 6.312605 12 C 4.342337 4.659448 2.675947 4.752664 5.424565 13 H 4.799718 5.104227 3.170572 5.148576 5.844476 14 H 4.873914 4.729802 2.398747 5.604533 5.938519 15 C 3.744713 5.350195 4.672338 2.648915 4.606528 16 H 4.012199 5.817437 5.445962 2.497933 4.712317 17 H 4.120061 5.818557 5.247127 2.799359 4.887446 18 O 5.144226 5.768233 3.904487 5.075547 6.213804 19 O 6.286838 7.624759 6.293347 5.200886 7.200520 11 12 13 14 15 11 S 0.000000 12 C 2.818396 0.000000 13 H 3.309290 1.114596 0.000000 14 H 3.606762 1.120943 1.808326 0.000000 15 C 1.983539 3.065715 3.476225 4.073898 0.000000 16 H 2.497434 4.055396 4.569174 4.980129 1.119393 17 H 2.617156 3.591496 3.669204 4.690037 1.118395 18 O 1.702819 1.411179 2.076480 1.969867 2.819448 19 O 1.447792 3.810708 3.929520 4.684878 2.617779 16 17 18 19 16 H 0.000000 17 H 1.754390 0.000000 18 O 3.652722 3.470274 0.000000 19 O 3.039158 2.678013 2.787301 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 -3.223013 0.397960 0.114059 2 6 0 -2.115414 1.248391 0.034064 3 6 0 -0.818151 0.722930 -0.095584 4 6 0 -0.641744 -0.671466 -0.082937 5 6 0 -1.756780 -1.523005 -0.044614 6 6 0 -3.041786 -0.992983 0.052436 7 1 0 -4.220148 0.812483 0.212984 8 1 0 -2.263831 2.324618 0.061949 9 1 0 -1.617652 -2.599186 -0.088074 10 1 0 -3.901120 -1.655182 0.079336 11 16 0 2.222448 -0.161459 0.425309 12 6 0 0.306312 1.735818 -0.394523 13 1 0 0.469900 1.894938 -1.485506 14 1 0 0.099825 2.733259 0.073438 15 6 0 0.686957 -1.293567 -0.117855 16 1 0 0.756904 -2.178948 0.563502 17 1 0 0.832782 -1.739241 -1.133196 18 8 0 1.520328 1.377437 0.229301 19 8 0 3.217907 -0.721670 -0.464256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3101005 0.6605034 0.5313534 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 337.0522595594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003650 0.001435 0.005487 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.593859066254E-01 A.U. after 18 cycles NFock= 17 Conv=0.92D-08 -V/T= 0.9983 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 0.002212190 0.004534625 0.000021821 2 6 -0.003757460 0.002547064 0.000423618 3 6 0.016276209 -0.008796194 0.011753709 4 6 0.013451893 -0.004967833 -0.004500418 5 6 -0.004157301 -0.004608182 -0.003150827 6 6 0.003195945 -0.003950439 -0.000049110 7 1 -0.000780774 -0.001316667 -0.000128090 8 1 0.000471095 -0.001081829 0.000037779 9 1 -0.000911229 0.001112820 -0.000254350 10 1 -0.001733470 -0.000495352 -0.000075090 11 16 -0.047837091 -0.025249887 0.017389597 12 6 -0.023714104 0.004043753 -0.004105860 13 1 -0.005105216 0.003277292 -0.004651600 14 1 -0.002858599 0.003080380 0.001958834 15 6 0.022403423 0.017102989 -0.009687902 16 1 0.005814406 -0.005707267 0.003072916 17 1 0.011618520 0.000280648 -0.006104892 18 8 0.007085529 0.022914804 -0.006106627 19 8 0.008326031 -0.002720726 0.004156491 ------------------------------------------------------------------- Cartesian Forces: Max 0.047837091 RMS 0.010746567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042386509 RMS 0.006533444 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00031 0.00293 0.00723 0.01088 0.01220 Eigenvalues --- 0.01904 0.02255 0.02415 0.02521 0.02700 Eigenvalues --- 0.03103 0.03685 0.03921 0.04396 0.04883 Eigenvalues --- 0.05623 0.09092 0.10587 0.10949 0.11035 Eigenvalues --- 0.11078 0.11299 0.11570 0.13451 0.14871 Eigenvalues --- 0.15360 0.15827 0.15988 0.16930 0.17933 Eigenvalues --- 0.22547 0.23018 0.25821 0.26027 0.27100 Eigenvalues --- 0.27470 0.28540 0.28647 0.30123 0.30861 Eigenvalues --- 0.32916 0.39847 0.44911 0.45545 0.48332 Eigenvalues --- 0.53910 0.58139 0.59042 0.61197 0.65498 Eigenvalues --- 0.71162 RFO step: Lambda=-9.46971889D-03 EMin=-3.05111363D-04 Quartic linear search produced a step of -0.45397. Iteration 1 RMS(Cart)= 0.16018505 RMS(Int)= 0.03861709 Iteration 2 RMS(Cart)= 0.04896976 RMS(Int)= 0.00450125 Iteration 3 RMS(Cart)= 0.00180852 RMS(Int)= 0.00423503 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00423503 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00423503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64319 -0.00399 -0.00561 -0.00555 -0.01012 2.63307 R2 2.65328 -0.00442 -0.00106 -0.01208 -0.01081 2.64247 R3 2.04919 0.00153 0.00433 0.00324 0.00757 2.05676 R4 2.65626 -0.00132 0.00075 0.00290 0.00239 2.65866 R5 2.05370 0.00116 0.00356 0.00277 0.00634 2.06003 R6 2.65614 -0.00523 -0.00910 0.02480 0.00926 2.66540 R7 2.91516 -0.02575 -0.03789 -0.00542 -0.04790 2.86725 R8 2.65228 0.00634 0.00463 0.00668 0.01029 2.66258 R9 2.77325 0.00782 0.02378 -0.00022 0.02373 2.79698 R10 2.63316 0.00128 -0.00069 -0.00300 -0.00241 2.63075 R11 2.05226 0.00140 0.00336 0.00232 0.00568 2.05793 R12 2.05075 0.00175 0.00406 0.00323 0.00729 2.05805 R13 3.74835 -0.04239 -0.19619 -0.00395 -0.19618 3.55216 R14 3.21786 -0.02406 -0.05806 -0.03068 -0.08552 3.13234 R15 2.73593 0.00310 0.01224 0.00711 0.01936 2.75529 R16 2.10628 -0.00589 -0.00332 -0.00671 -0.01003 2.09625 R17 2.11827 -0.00450 -0.00326 -0.00740 -0.01066 2.10761 R18 2.66674 0.00199 0.00885 0.02574 0.03440 2.70114 R19 2.11535 -0.00836 0.00133 -0.01584 -0.01451 2.10084 R20 2.11346 -0.00680 0.00598 -0.00502 0.00096 2.11442 A1 2.09164 -0.00014 -0.00098 -0.00054 -0.00190 2.08974 A2 2.09549 0.00016 0.00341 -0.00037 0.00320 2.09869 A3 2.09600 -0.00002 -0.00242 0.00101 -0.00125 2.09475 A4 2.10459 0.00071 0.00018 0.01354 0.00961 2.11420 A5 2.08575 -0.00053 0.00430 -0.00766 -0.00142 2.08434 A6 2.09278 -0.00018 -0.00447 -0.00566 -0.00819 2.08459 A7 2.07814 0.00368 0.00498 -0.00677 -0.00046 2.07767 A8 2.03213 0.00309 0.01492 -0.03338 -0.00584 2.02629 A9 2.16716 -0.00669 -0.01900 0.05073 0.01206 2.17922 A10 2.09720 -0.00508 -0.00538 -0.01075 -0.01607 2.08113 A11 2.13407 0.00010 -0.00858 0.03503 0.01234 2.14641 A12 2.05189 0.00497 0.01396 -0.02481 0.00003 2.05192 A13 2.09875 0.00076 0.00234 0.01353 0.01229 2.11104 A14 2.09249 -0.00021 -0.00544 -0.00734 -0.01105 2.08144 A15 2.09193 -0.00056 0.00311 -0.00615 -0.00132 2.09062 A16 2.09314 0.00009 -0.00062 -0.00075 -0.00149 2.09166 A17 2.09579 -0.00048 -0.00286 0.00060 -0.00222 2.09357 A18 2.09425 0.00039 0.00347 0.00014 0.00364 2.09789 A19 1.73665 0.00934 0.03337 0.05573 0.08786 1.82452 A20 1.71445 0.00331 -0.07382 0.04193 -0.02769 1.68676 A21 2.16817 -0.00770 0.01286 -0.08361 -0.07078 2.09738 A22 1.97186 -0.00356 -0.02224 -0.00097 -0.02094 1.95092 A23 1.94882 -0.00350 -0.00886 -0.03046 -0.03292 1.91590 A24 1.95484 0.00731 0.01929 0.07753 0.07957 2.03441 A25 1.88455 0.00288 0.00491 0.01543 0.01886 1.90341 A26 1.92057 -0.00165 0.00756 -0.04857 -0.03462 1.88595 A27 1.77206 -0.00134 0.00130 -0.01702 -0.01045 1.76160 A28 2.04027 -0.00209 0.01878 -0.01589 -0.00478 2.03549 A29 1.95776 0.00348 0.02056 0.02932 0.05148 2.00924 A30 1.88449 0.00605 -0.02712 0.01979 -0.00504 1.87945 A31 1.80944 -0.00152 -0.04179 -0.00995 -0.04904 1.76040 A32 1.95531 -0.00749 0.01938 -0.02702 -0.00578 1.94953 A33 1.80212 0.00172 0.01204 0.00575 0.01581 1.81793 A34 2.25895 -0.00914 -0.02119 -0.00458 -0.03708 2.22187 D1 -0.01012 -0.00036 0.00107 0.00397 0.00478 -0.00534 D2 3.11994 0.00002 0.00178 0.02665 0.02826 -3.13499 D3 -3.14055 -0.00029 0.00019 -0.00614 -0.00623 3.13640 D4 -0.01050 0.00009 0.00090 0.01654 0.01725 0.00676 D5 0.03615 -0.00013 -0.00366 -0.05178 -0.05569 -0.01954 D6 -3.10441 0.00008 -0.00345 -0.04100 -0.04467 3.13410 D7 -3.11661 -0.00020 -0.00275 -0.04168 -0.04468 3.12190 D8 0.02602 0.00001 -0.00254 -0.03089 -0.03366 -0.00764 D9 -0.04989 0.00040 0.00474 0.08205 0.08799 0.03810 D10 2.98143 0.00070 0.01334 0.18642 0.19817 -3.10358 D11 3.10328 0.00001 0.00397 0.05928 0.06446 -3.11544 D12 -0.14858 0.00032 0.01258 0.16366 0.17464 0.02606 D13 0.08440 -0.00054 -0.00854 -0.12185 -0.13009 -0.04569 D14 -3.06467 -0.00173 -0.00867 -0.20930 -0.21750 3.00102 D15 -2.93781 -0.00160 -0.01980 -0.22881 -0.24938 3.09600 D16 0.19631 -0.00280 -0.01993 -0.31626 -0.33679 -0.14048 D17 -1.56908 -0.00048 0.03895 0.26349 0.29917 -1.26990 D18 0.55926 -0.00194 0.02378 0.26022 0.28531 0.84456 D19 2.53336 -0.00131 0.03150 0.26747 0.29903 2.83239 D20 1.45600 0.00062 0.04949 0.36936 0.41560 1.87160 D21 -2.69885 -0.00084 0.03432 0.36609 0.40173 -2.29712 D22 -0.72474 -0.00021 0.04203 0.37334 0.41545 -0.30930 D23 -0.05931 0.00019 0.00619 0.07455 0.08098 0.02167 D24 3.08514 0.00005 0.00548 0.05869 0.06437 -3.13367 D25 3.08941 0.00135 0.00641 0.15771 0.16363 -3.03014 D26 -0.04932 0.00121 0.00570 0.14184 0.14702 0.09770 D27 0.35058 0.00128 -0.00107 0.03990 0.03897 0.38955 D28 2.43687 0.00047 -0.02675 0.03830 0.01040 2.44726 D29 -1.87221 0.00789 -0.01812 0.07216 0.05499 -1.81722 D30 -2.79830 0.00008 -0.00127 -0.04534 -0.04714 -2.84544 D31 -0.71202 -0.00073 -0.02696 -0.04695 -0.07571 -0.78773 D32 1.26209 0.00669 -0.01833 -0.01309 -0.03111 1.23098 D33 -0.00154 0.00027 0.00006 0.01298 0.01281 0.01127 D34 3.13902 0.00005 -0.00016 0.00220 0.00177 3.14079 D35 3.13719 0.00041 0.00077 0.02884 0.02949 -3.11650 D36 -0.00543 0.00020 0.00055 0.01806 0.01845 0.01302 D37 -0.34287 0.00144 0.00536 0.12175 0.12854 -0.21433 D38 -2.50675 -0.00053 0.00027 0.10178 0.10319 -2.40356 D39 1.84489 0.00137 0.00151 0.11151 0.11229 1.95717 D40 -2.55772 0.00568 0.00656 0.17990 0.18673 -2.37100 D41 1.56158 0.00371 0.00147 0.15993 0.16138 1.72296 D42 -0.36997 0.00561 0.00271 0.16965 0.17047 -0.19949 D43 -0.19809 0.00086 0.01786 -0.03423 -0.01996 -0.21805 D44 1.66634 0.00924 -0.04604 0.02955 -0.02040 1.64594 D45 0.68832 0.00403 -0.02992 -0.16980 -0.20725 0.48107 D46 -1.52051 0.00448 -0.02121 -0.18938 -0.21186 -1.73237 D47 2.76974 0.00252 -0.03048 -0.17967 -0.21519 2.55455 Item Value Threshold Converged? Maximum Force 0.042387 0.000450 NO RMS Force 0.006533 0.000300 NO Maximum Displacement 0.837918 0.001800 NO RMS Displacement 0.203358 0.001200 NO Predicted change in Energy=-7.066994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.726129 3.965340 -0.118884 2 6 0 5.117176 4.037808 -0.084371 3 6 0 5.783130 5.275079 -0.155348 4 6 0 5.021028 6.460366 -0.216275 5 6 0 3.615444 6.373336 -0.260657 6 6 0 2.972791 5.139108 -0.219328 7 1 0 3.226001 3.000008 -0.067843 8 1 0 5.699672 3.119187 -0.012249 9 1 0 3.027002 7.288051 -0.315218 10 1 0 1.885548 5.086160 -0.253639 11 16 0 7.444708 7.954205 -0.550845 12 6 0 7.299325 5.217721 -0.159748 13 1 0 7.704022 4.951264 0.838118 14 1 0 7.646260 4.465188 -0.906224 15 6 0 5.621003 7.809895 -0.118828 16 1 0 5.183327 8.571318 -0.800437 17 1 0 5.406165 8.204194 0.906020 18 8 0 7.981909 6.387494 -0.616750 19 8 0 7.816349 8.809777 0.569756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393361 0.000000 3 C 2.438852 1.406901 0.000000 4 C 2.812722 2.428050 1.410467 0.000000 5 C 2.414704 2.782259 2.432308 1.408975 0.000000 6 C 1.398334 2.414428 2.814354 2.437417 1.392131 7 H 1.088393 2.157277 3.423816 3.901055 3.401203 8 H 2.149935 1.090123 2.162247 3.415503 3.872364 9 H 3.401137 3.871201 3.416703 2.161248 1.089011 10 H 2.159198 3.401634 3.903396 3.423605 2.156249 11 S 5.470417 4.579646 3.177259 2.866656 4.152905 12 C 3.786537 2.481864 1.517286 2.595766 3.862203 13 H 4.208507 2.894332 2.186700 3.253858 4.466102 14 H 4.029538 2.693392 2.165869 3.368769 4.506136 15 C 4.286159 3.805742 2.540259 1.480100 2.471049 16 H 4.878829 4.590189 3.411905 2.196293 2.753315 17 H 4.673417 4.292221 3.138204 2.109221 2.814224 18 O 4.922029 3.743146 2.506988 2.988731 4.380984 19 O 6.377515 5.521331 4.141720 3.735157 4.926808 6 7 8 9 10 6 C 0.000000 7 H 2.159355 0.000000 8 H 3.399830 2.477164 0.000000 9 H 2.151764 4.299780 4.961289 0.000000 10 H 1.089073 2.486637 4.298232 2.480934 0.000000 11 S 5.294592 6.524940 5.168427 4.473858 6.262449 12 C 4.327658 4.638822 2.642819 4.750072 5.416189 13 H 4.851600 4.967981 2.845532 5.353997 5.921552 14 H 4.771509 4.731630 2.529845 5.445676 5.830718 15 C 3.762476 5.373421 4.692579 2.653249 4.624990 16 H 4.123617 5.950404 5.532955 2.555768 4.829147 17 H 4.072157 5.725825 5.175583 2.826864 4.843727 18 O 5.177613 5.864727 4.031855 5.045100 6.244273 19 O 6.128337 7.431772 6.099334 5.102615 7.051078 11 12 13 14 15 11 S 0.000000 12 C 2.768110 0.000000 13 H 3.318752 1.109286 0.000000 14 H 3.512855 1.115301 1.811722 0.000000 15 C 1.879724 3.088334 3.664218 3.988574 0.000000 16 H 2.357322 4.016782 4.705694 4.789314 1.111717 17 H 2.518056 3.693093 3.983254 4.720426 1.118902 18 O 1.657562 1.429384 2.063157 1.972742 2.800899 19 O 1.458035 3.701669 3.869465 4.591612 2.508676 16 17 18 19 16 H 0.000000 17 H 1.759669 0.000000 18 O 3.554559 3.500527 0.000000 19 O 2.977767 2.507747 2.702344 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 -3.213314 0.396144 -0.095486 2 6 0 -2.107924 1.241373 -0.167292 3 6 0 -0.798253 0.735457 -0.076832 4 6 0 -0.608904 -0.657131 0.042601 5 6 0 -1.734789 -1.500297 0.124229 6 6 0 -3.024712 -0.980340 0.062823 7 1 0 -4.220322 0.803660 -0.162284 8 1 0 -2.260909 2.314324 -0.284504 9 1 0 -1.588888 -2.574874 0.223943 10 1 0 -3.886279 -1.643470 0.126391 11 16 0 2.205051 -0.207509 0.354389 12 6 0 0.318173 1.762155 -0.117361 13 1 0 0.451736 2.185035 -1.134145 14 1 0 0.094925 2.590623 0.595167 15 6 0 0.723163 -1.298259 -0.029844 16 1 0 0.885224 -2.132137 0.687302 17 1 0 0.814057 -1.780477 -1.035401 18 8 0 1.597262 1.334600 0.356207 19 8 0 3.041362 -0.664244 -0.749171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3060356 0.6754181 0.5441466 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5185398194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008285 -0.002538 0.002083 Ang= -1.02 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) = -0.678566956935E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9980 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 0.000595024 -0.001099764 0.000325162 2 6 0.001637363 0.000069175 -0.002315243 3 6 0.004378873 0.004568075 0.000110695 4 6 0.006576982 -0.003845099 0.001088206 5 6 0.000277392 0.000647707 -0.000817774 6 6 -0.001137822 0.000433772 -0.000026652 7 1 0.000219149 -0.000168847 0.000088542 8 1 -0.000193943 -0.000255266 0.000143213 9 1 -0.000383313 -0.000032171 -0.000167105 10 1 -0.000090166 0.000213091 -0.000120188 11 16 -0.020263577 -0.001688086 0.009444517 12 6 -0.008030773 0.003740714 0.000373560 13 1 -0.001157412 0.002969471 -0.000397068 14 1 0.000619261 -0.000500192 0.001200693 15 6 0.007726603 0.000501663 -0.011111752 16 1 -0.005145081 -0.005035001 0.001809742 17 1 0.007675349 0.000131400 -0.002882855 18 8 -0.004996623 0.000605161 0.000444614 19 8 0.011692713 -0.001255804 0.002809693 ------------------------------------------------------------------- Cartesian Forces: Max 0.020263577 RMS 0.004556188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014509989 RMS 0.003312622 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.47D-03 DEPred=-7.07D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 4.2426D-01 3.6971D+00 Trust test= 1.20D+00 RLast= 1.23D+00 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00041 0.00320 0.00729 0.01088 0.01221 Eigenvalues --- 0.01904 0.02253 0.02416 0.02521 0.02700 Eigenvalues --- 0.03103 0.03705 0.03913 0.04494 0.04895 Eigenvalues --- 0.05672 0.09080 0.10722 0.10949 0.11051 Eigenvalues --- 0.11077 0.11352 0.11498 0.12765 0.13923 Eigenvalues --- 0.14899 0.15535 0.16002 0.16663 0.17547 Eigenvalues --- 0.18702 0.22834 0.25819 0.26016 0.27103 Eigenvalues --- 0.27470 0.28529 0.28666 0.30028 0.30554 Eigenvalues --- 0.31953 0.40276 0.44951 0.45556 0.48486 Eigenvalues --- 0.54481 0.57962 0.59035 0.62378 0.65430 Eigenvalues --- 0.70924 RFO step: Lambda=-8.54500742D-03 EMin=-4.13491441D-04 Quartic linear search produced a step of -0.00896. Iteration 1 RMS(Cart)= 0.09685136 RMS(Int)= 0.03401371 Iteration 2 RMS(Cart)= 0.04113497 RMS(Int)= 0.00328605 Iteration 3 RMS(Cart)= 0.00157229 RMS(Int)= 0.00296604 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00296604 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00296604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00027 0.00009 -0.00508 -0.00454 2.62853 R2 2.64247 0.00118 0.00010 0.00829 0.00962 2.65209 R3 2.05676 0.00005 -0.00007 0.00240 0.00234 2.05910 R4 2.65866 -0.00055 -0.00002 0.00337 0.00258 2.66124 R5 2.06003 0.00012 -0.00006 0.00195 0.00189 2.06193 R6 2.66540 -0.00736 -0.00008 -0.02672 -0.02875 2.63665 R7 2.86725 -0.01165 0.00043 -0.05347 -0.05585 2.81140 R8 2.66258 0.00082 -0.00009 0.00858 0.00805 2.67063 R9 2.79698 -0.00176 -0.00021 0.01924 0.02105 2.81804 R10 2.63075 0.00068 0.00002 0.00103 0.00182 2.63257 R11 2.05793 0.00019 -0.00005 0.00193 0.00188 2.05981 R12 2.05805 0.00008 -0.00007 0.00205 0.00199 2.06004 R13 3.55216 -0.01238 0.00176 -0.12987 -0.12479 3.42738 R14 3.13234 -0.00592 0.00077 -0.05435 -0.05351 3.07883 R15 2.75529 0.00440 -0.00017 -0.00689 -0.00707 2.74822 R16 2.09625 -0.00149 0.00009 -0.00772 -0.00763 2.08861 R17 2.10761 -0.00027 0.00010 -0.00251 -0.00242 2.10519 R18 2.70114 -0.00636 -0.00031 -0.00118 -0.00429 2.69686 R19 2.10084 -0.00253 0.00013 -0.02183 -0.02170 2.07914 R20 2.11442 -0.00407 -0.00001 -0.01080 -0.01081 2.10361 A1 2.08974 -0.00089 0.00002 -0.00141 -0.00130 2.08845 A2 2.09869 0.00016 -0.00003 0.00024 0.00017 2.09886 A3 2.09475 0.00073 0.00001 0.00117 0.00113 2.09588 A4 2.11420 -0.00045 -0.00009 -0.00683 -0.00888 2.10532 A5 2.08434 -0.00008 0.00001 0.00253 0.00349 2.08782 A6 2.08459 0.00053 0.00007 0.00443 0.00546 2.09004 A7 2.07767 0.00229 0.00000 0.01526 0.01746 2.09513 A8 2.02629 -0.00108 0.00005 0.01544 0.02317 2.04947 A9 2.17922 -0.00121 -0.00011 -0.03071 -0.04145 2.13777 A10 2.08113 -0.00016 0.00014 -0.00410 -0.00395 2.07719 A11 2.14641 -0.00008 -0.00011 -0.00712 -0.01295 2.13346 A12 2.05192 0.00021 0.00000 0.01428 0.01936 2.07128 A13 2.11104 -0.00005 -0.00011 -0.00174 -0.00313 2.10791 A14 2.08144 0.00038 0.00010 0.00246 0.00320 2.08464 A15 2.09062 -0.00032 0.00001 -0.00067 -0.00001 2.09060 A16 2.09166 -0.00072 0.00001 0.00025 0.00068 2.09234 A17 2.09357 0.00059 0.00002 0.00015 -0.00005 2.09353 A18 2.09789 0.00013 -0.00003 -0.00034 -0.00059 2.09730 A19 1.82452 -0.00297 -0.00079 0.02078 0.01496 1.83947 A20 1.68676 0.01451 0.00025 0.03808 0.03820 1.72496 A21 2.09738 -0.00644 0.00063 -0.05506 -0.05252 2.04487 A22 1.95092 0.00059 0.00019 -0.00466 -0.00153 1.94939 A23 1.91590 -0.00056 0.00029 0.01537 0.01975 1.93564 A24 2.03441 0.00034 -0.00071 -0.03139 -0.04763 1.98678 A25 1.90341 0.00047 -0.00017 0.00756 0.00637 1.90978 A26 1.88595 -0.00085 0.00031 0.01758 0.02247 1.90843 A27 1.76160 -0.00002 0.00009 -0.00210 0.00314 1.76474 A28 2.03549 0.00148 0.00004 -0.02020 -0.02162 2.01387 A29 2.00924 -0.00398 -0.00046 -0.02044 -0.01935 1.98989 A30 1.87945 0.00255 0.00005 0.04346 0.04199 1.92145 A31 1.76040 0.00479 0.00044 0.04804 0.04927 1.80967 A32 1.94953 -0.00618 0.00005 -0.06195 -0.06118 1.88835 A33 1.81793 0.00091 -0.00014 0.00925 0.00981 1.82774 A34 2.22187 0.00191 0.00033 -0.05945 -0.07246 2.14942 D1 -0.00534 0.00006 -0.00004 0.00671 0.00634 0.00100 D2 -3.13499 -0.00044 -0.00025 -0.00612 -0.00680 3.14140 D3 3.13640 0.00026 0.00006 0.00682 0.00676 -3.14002 D4 0.00676 -0.00024 -0.00015 -0.00602 -0.00638 0.00037 D5 -0.01954 0.00020 0.00050 0.01332 0.01381 -0.00573 D6 3.13410 0.00008 0.00040 0.00767 0.00818 -3.14091 D7 3.12190 0.00001 0.00040 0.01321 0.01339 3.13529 D8 -0.00764 -0.00012 0.00030 0.00757 0.00776 0.00011 D9 0.03810 -0.00050 -0.00079 -0.03110 -0.03194 0.00616 D10 -3.10358 -0.00095 -0.00178 -0.07162 -0.07419 3.10541 D11 -3.11544 0.00000 -0.00058 -0.01827 -0.01880 -3.13424 D12 0.02606 -0.00045 -0.00156 -0.05880 -0.06105 -0.03499 D13 -0.04569 0.00080 0.00117 0.03588 0.03728 -0.00841 D14 3.00102 0.00034 0.00195 0.07561 0.07759 3.07860 D15 3.09600 0.00129 0.00223 0.08023 0.08174 -3.10545 D16 -0.14048 0.00083 0.00302 0.11997 0.12205 -0.01843 D17 -1.26990 -0.00098 -0.00268 -0.27699 -0.28194 -1.55184 D18 0.84456 -0.00037 -0.00256 -0.26000 -0.26109 0.58348 D19 2.83239 -0.00059 -0.00268 -0.27112 -0.27284 2.55955 D20 1.87160 -0.00146 -0.00372 -0.32016 -0.32530 1.54630 D21 -2.29712 -0.00085 -0.00360 -0.30317 -0.30445 -2.60157 D22 -0.30930 -0.00107 -0.00372 -0.31430 -0.31620 -0.62549 D23 0.02167 -0.00065 -0.00073 -0.01711 -0.01797 0.00370 D24 -3.13367 -0.00027 -0.00058 -0.01252 -0.01314 3.13638 D25 -3.03014 -0.00020 -0.00147 -0.05361 -0.05513 -3.08528 D26 0.09770 0.00018 -0.00132 -0.04902 -0.05030 0.04740 D27 0.38955 -0.00052 -0.00035 0.06199 0.06082 0.45037 D28 2.44726 0.00398 -0.00009 0.09520 0.09532 2.54258 D29 -1.81722 0.00453 -0.00049 0.12417 0.12448 -1.69274 D30 -2.84544 -0.00099 0.00042 0.10019 0.09982 -2.74562 D31 -0.78773 0.00352 0.00068 0.13339 0.13432 -0.65341 D32 1.23098 0.00406 0.00028 0.16236 0.16347 1.39445 D33 0.01127 0.00014 -0.00011 -0.00791 -0.00788 0.00339 D34 3.14079 0.00026 -0.00002 -0.00225 -0.00223 3.13856 D35 -3.11650 -0.00025 -0.00026 -0.01255 -0.01275 -3.12925 D36 0.01302 -0.00012 -0.00017 -0.00689 -0.00711 0.00591 D37 -0.21433 0.00166 -0.00115 -0.04406 -0.04313 -0.25746 D38 -2.40356 0.00222 -0.00092 -0.04235 -0.04238 -2.44594 D39 1.95717 0.00099 -0.00101 -0.05485 -0.05402 1.90315 D40 -2.37100 0.00390 -0.00167 -0.00592 -0.00641 -2.37741 D41 1.72296 0.00446 -0.00145 -0.00420 -0.00566 1.71730 D42 -0.19949 0.00323 -0.00153 -0.01671 -0.01730 -0.21680 D43 -0.21805 -0.00273 0.00018 -0.15111 -0.14604 -0.36409 D44 1.64594 0.01035 0.00018 -0.11422 -0.11321 1.53273 D45 0.48107 0.00340 0.00186 0.33017 0.32876 0.80983 D46 -1.73237 0.00307 0.00190 0.34579 0.34857 -1.38380 D47 2.55455 0.00286 0.00193 0.33200 0.33164 2.88619 Item Value Threshold Converged? Maximum Force 0.014510 0.000450 NO RMS Force 0.003313 0.000300 NO Maximum Displacement 0.627520 0.001800 NO RMS Displacement 0.133614 0.001200 NO Predicted change in Energy=-8.328237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.733153 3.949285 -0.203992 2 6 0 5.121422 4.027470 -0.167033 3 6 0 5.769555 5.277686 -0.157335 4 6 0 5.019063 6.453734 -0.177459 5 6 0 3.609101 6.366492 -0.217879 6 6 0 2.971736 5.127843 -0.233084 7 1 0 3.237886 2.978735 -0.209830 8 1 0 5.712826 3.110805 -0.144240 9 1 0 3.015828 7.280834 -0.228851 10 1 0 1.883406 5.072101 -0.261451 11 16 0 7.364595 7.897586 -0.673563 12 6 0 7.254689 5.278960 -0.069496 13 1 0 7.601848 5.283333 0.979805 14 1 0 7.684909 4.397903 -0.598354 15 6 0 5.650350 7.801866 -0.089038 16 1 0 5.132653 8.577804 -0.672499 17 1 0 5.620092 8.170142 0.961024 18 8 0 7.873286 6.353220 -0.776576 19 8 0 7.920589 8.709698 0.397102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390960 0.000000 3 C 2.431823 1.408266 0.000000 4 C 2.815410 2.428445 1.395254 0.000000 5 C 2.420429 2.785808 2.420068 1.413236 0.000000 6 C 1.403426 2.415851 2.802853 2.439801 1.393096 7 H 1.089629 2.156243 3.420129 3.905030 3.408044 8 H 2.150749 1.091125 2.167664 3.414321 3.876930 9 H 3.407990 3.875787 3.405985 2.167876 1.090007 10 H 2.164620 3.403662 3.892976 3.427580 2.157631 11 S 5.384882 4.501799 3.110389 2.798633 4.081131 12 C 3.766608 2.475190 1.487729 2.527801 3.807237 13 H 4.260030 3.007481 2.156482 3.062658 4.306937 14 H 3.996643 2.625781 2.153392 3.392688 4.542281 15 C 4.304793 3.812075 2.527916 1.491242 2.498719 16 H 4.858116 4.578337 3.400267 2.183951 2.723562 17 H 4.767959 4.322374 3.104732 2.145562 2.947379 18 O 4.821562 3.654232 2.442522 2.918156 4.300650 19 O 6.368474 5.484236 4.088159 3.719993 4.945476 6 7 8 9 10 6 C 0.000000 7 H 2.165651 0.000000 8 H 3.404396 2.479329 0.000000 9 H 2.153446 4.307868 4.966901 0.000000 10 H 1.090125 2.493884 4.304053 2.482326 0.000000 11 S 5.211786 6.437381 5.091346 4.414740 6.180342 12 C 4.288739 4.630921 2.661545 4.690505 5.378691 13 H 4.788864 5.076472 3.090592 5.146109 5.855417 14 H 4.783329 4.684123 2.398323 5.499831 5.850255 15 C 3.787628 5.394179 4.691802 2.689187 4.655235 16 H 4.094494 5.929062 5.523019 2.521885 4.797554 17 H 4.206574 5.830652 5.179488 2.998143 5.005509 18 O 5.081548 5.761535 3.947239 4.975477 6.146973 19 O 6.141495 7.425632 6.042754 5.146858 7.079080 11 12 13 14 15 11 S 0.000000 12 C 2.689643 0.000000 13 H 3.102295 1.105246 0.000000 14 H 3.515116 1.114021 1.811483 0.000000 15 C 1.813689 2.989873 3.360622 3.998225 0.000000 16 H 2.333294 3.968504 4.436279 4.898069 1.100235 17 H 2.406128 3.477472 3.501624 4.574376 1.113181 18 O 1.629247 1.427116 2.074418 1.972439 2.740936 19 O 1.454296 3.525776 3.490145 4.431484 2.492885 16 17 18 19 16 H 0.000000 17 H 1.752764 0.000000 18 O 3.531384 3.375995 0.000000 19 O 2.988984 2.429283 2.633010 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 -3.191748 0.426346 -0.012709 2 6 0 -2.081485 1.259110 -0.105385 3 6 0 -0.779922 0.721424 -0.111613 4 6 0 -0.594056 -0.659087 -0.031765 5 6 0 -1.726677 -1.498750 0.065048 6 6 0 -3.012463 -0.962712 0.076611 7 1 0 -4.196166 0.848754 -0.009890 8 1 0 -2.221556 2.338966 -0.174988 9 1 0 -1.589723 -2.578572 0.122866 10 1 0 -3.879280 -1.619821 0.148792 11 16 0 2.137105 -0.228449 0.401430 12 6 0 0.353889 1.672999 -0.261002 13 1 0 0.605026 1.845661 -1.323399 14 1 0 0.122538 2.646872 0.227967 15 6 0 0.756551 -1.285964 -0.113545 16 1 0 0.871131 -2.185454 0.509596 17 1 0 0.954184 -1.634303 -1.152186 18 8 0 1.530879 1.283165 0.445670 19 8 0 3.068575 -0.539056 -0.671354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3974108 0.6872988 0.5581995 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 340.7256768954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005369 0.003078 -0.000156 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) = -0.733659362657E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 0.9979 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 -0.001144404 0.000275417 -0.000236715 2 6 -0.001122387 -0.001200976 -0.001167438 3 6 -0.004761720 -0.004549303 0.002054134 4 6 -0.005959290 0.010499433 0.001053790 5 6 0.000445807 0.000318233 -0.001211377 6 6 0.001179706 0.001199957 0.000069095 7 1 0.000143920 0.000686661 0.000037573 8 1 -0.000252234 0.000578751 -0.000060372 9 1 0.000378050 -0.000554226 -0.000084901 10 1 0.000697822 0.000069623 0.000005030 11 16 0.002026484 0.014954582 -0.011109677 12 6 0.009725567 -0.005188521 -0.000761283 13 1 0.001299840 0.001522498 0.001247329 14 1 0.002156806 -0.001103678 0.001645209 15 6 -0.008584610 -0.011081290 -0.000751132 16 1 -0.007507982 0.000437246 -0.000915912 17 1 -0.001231947 -0.000715164 0.001407769 18 8 0.000187505 -0.009443847 0.000286822 19 8 0.012323067 0.003294605 0.008492055 ------------------------------------------------------------------- Cartesian Forces: Max 0.014954582 RMS 0.004732125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016266089 RMS 0.003619789 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.51D-03 DEPred=-8.33D-03 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 7.1352D-01 3.1172D+00 Trust test= 6.62D-01 RLast= 1.04D+00 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00143 0.00313 0.00636 0.01088 0.01220 Eigenvalues --- 0.01895 0.02186 0.02416 0.02512 0.02701 Eigenvalues --- 0.03090 0.03345 0.03918 0.04634 0.04886 Eigenvalues --- 0.05393 0.09101 0.10024 0.10831 0.10949 Eigenvalues --- 0.11073 0.11088 0.11450 0.12691 0.13538 Eigenvalues --- 0.14893 0.15505 0.15972 0.16866 0.17880 Eigenvalues --- 0.20623 0.23169 0.25808 0.25983 0.26331 Eigenvalues --- 0.27116 0.27471 0.28568 0.29235 0.30199 Eigenvalues --- 0.32953 0.38875 0.45017 0.45513 0.48351 Eigenvalues --- 0.54068 0.57032 0.59028 0.61049 0.66892 Eigenvalues --- 0.70999 RFO step: Lambda=-5.48595664D-03 EMin=-1.43307922D-03 Quartic linear search produced a step of -0.01248. Iteration 1 RMS(Cart)= 0.11008838 RMS(Int)= 0.03358439 Iteration 2 RMS(Cart)= 0.04749441 RMS(Int)= 0.00407900 Iteration 3 RMS(Cart)= 0.00182806 RMS(Int)= 0.00376457 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00376457 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00376457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62853 0.00065 0.00006 0.00886 0.00964 2.63817 R2 2.65209 -0.00056 -0.00012 -0.00418 -0.00254 2.64955 R3 2.05910 -0.00068 -0.00003 -0.00239 -0.00242 2.05668 R4 2.66124 0.00106 -0.00003 -0.01048 -0.01155 2.64969 R5 2.06193 -0.00062 -0.00002 -0.00238 -0.00240 2.05953 R6 2.63665 0.00737 0.00036 0.01487 0.01174 2.64839 R7 2.81140 0.01154 0.00070 0.02300 0.02034 2.83174 R8 2.67063 -0.00243 -0.00010 -0.01193 -0.01275 2.65788 R9 2.81804 -0.00623 -0.00026 -0.00507 -0.00366 2.81437 R10 2.63257 -0.00224 -0.00002 0.00592 0.00694 2.63951 R11 2.05981 -0.00067 -0.00002 -0.00269 -0.00272 2.05710 R12 2.06004 -0.00070 -0.00002 -0.00193 -0.00196 2.05808 R13 3.42738 0.01627 0.00156 0.09609 0.10104 3.52841 R14 3.07883 0.01301 0.00067 0.05453 0.05596 3.13479 R15 2.74822 0.01280 0.00009 0.00240 0.00249 2.75071 R16 2.08861 0.00160 0.00010 0.00402 0.00412 2.09273 R17 2.10519 0.00092 0.00003 -0.00180 -0.00177 2.10343 R18 2.69686 0.00222 0.00005 -0.00299 -0.00480 2.69206 R19 2.07914 0.00433 0.00027 0.01104 0.01131 2.09045 R20 2.10361 0.00112 0.00013 -0.00197 -0.00183 2.10178 A1 2.08845 0.00083 0.00002 0.00293 0.00314 2.09159 A2 2.09886 -0.00022 0.00000 -0.00394 -0.00405 2.09481 A3 2.09588 -0.00060 -0.00001 0.00101 0.00090 2.09678 A4 2.10532 -0.00019 0.00011 -0.00466 -0.00721 2.09811 A5 2.08782 0.00020 -0.00004 -0.00045 0.00083 2.08866 A6 2.09004 -0.00001 -0.00007 0.00511 0.00637 2.09642 A7 2.09513 -0.00266 -0.00022 -0.00101 0.00165 2.09678 A8 2.04947 0.00238 -0.00029 0.03571 0.04606 2.09553 A9 2.13777 0.00030 0.00052 -0.03603 -0.04945 2.08832 A10 2.07719 0.00100 0.00005 0.00694 0.00785 2.08503 A11 2.13346 0.00134 0.00016 -0.02365 -0.03271 2.10075 A12 2.07128 -0.00234 -0.00024 0.01796 0.02581 2.09709 A13 2.10791 0.00001 0.00004 -0.00738 -0.00936 2.09855 A14 2.08464 -0.00002 -0.00004 0.00642 0.00739 2.09203 A15 2.09060 0.00001 0.00000 0.00094 0.00195 2.09256 A16 2.09234 0.00102 -0.00001 0.00337 0.00387 2.09622 A17 2.09353 -0.00048 0.00000 0.00099 0.00073 2.09426 A18 2.09730 -0.00054 0.00001 -0.00435 -0.00460 2.09270 A19 1.83947 -0.00644 -0.00019 -0.04146 -0.05077 1.78870 A20 1.72496 0.01218 -0.00048 0.00311 0.00139 1.72635 A21 2.04487 -0.00567 0.00066 -0.04454 -0.04229 2.00257 A22 1.94939 0.00212 0.00002 0.02080 0.02285 1.97223 A23 1.93564 0.00196 -0.00025 0.02758 0.03283 1.96848 A24 1.98678 -0.00372 0.00059 -0.07895 -0.09587 1.89091 A25 1.90978 -0.00132 -0.00008 -0.00694 -0.00878 1.90100 A26 1.90843 -0.00039 -0.00028 0.02758 0.03225 1.94068 A27 1.76474 0.00123 -0.00004 0.01015 0.01704 1.78178 A28 2.01387 0.00316 0.00027 -0.02814 -0.03143 1.98244 A29 1.98989 -0.00438 0.00024 -0.00427 -0.00224 1.98765 A30 1.92145 -0.00291 -0.00052 0.01625 0.01611 1.93756 A31 1.80967 0.00298 -0.00061 0.01314 0.01491 1.82458 A32 1.88835 0.00087 0.00076 0.01920 0.01981 1.90816 A33 1.82774 0.00049 -0.00012 -0.01457 -0.01517 1.81257 A34 2.14942 0.00465 0.00090 -0.05613 -0.06972 2.07970 D1 0.00100 -0.00001 -0.00008 -0.00341 -0.00336 -0.00236 D2 3.14140 -0.00005 0.00008 -0.00147 -0.00125 3.14015 D3 -3.14002 0.00006 -0.00008 -0.00171 -0.00177 3.14140 D4 0.00037 0.00002 0.00008 0.00022 0.00035 0.00072 D5 -0.00573 0.00013 -0.00017 0.01424 0.01405 0.00832 D6 -3.14091 0.00004 -0.00010 0.01276 0.01258 -3.12833 D7 3.13529 0.00005 -0.00017 0.01255 0.01246 -3.13544 D8 0.00011 -0.00004 -0.00010 0.01107 0.01098 0.01109 D9 0.00616 -0.00028 0.00040 -0.01550 -0.01502 -0.00886 D10 3.10541 0.00007 0.00093 -0.05079 -0.04970 3.05571 D11 -3.13424 -0.00024 0.00023 -0.01743 -0.01714 3.13181 D12 -0.03499 0.00012 0.00076 -0.05272 -0.05182 -0.08681 D13 -0.00841 0.00041 -0.00047 0.02300 0.02242 0.01401 D14 3.07860 0.00018 -0.00097 0.05087 0.04998 3.12858 D15 -3.10545 -0.00001 -0.00102 0.05828 0.05457 -3.05087 D16 -0.01843 -0.00024 -0.00152 0.08616 0.08213 0.06370 D17 -1.55184 -0.00153 0.00352 -0.30104 -0.30073 -1.85257 D18 0.58348 -0.00034 0.00326 -0.27567 -0.27043 0.31305 D19 2.55955 0.00020 0.00341 -0.29298 -0.28746 2.27209 D20 1.54630 -0.00124 0.00406 -0.33628 -0.33393 1.21237 D21 -2.60157 -0.00005 0.00380 -0.31091 -0.30363 -2.90520 D22 -0.62549 0.00049 0.00395 -0.32822 -0.32066 -0.94616 D23 0.00370 -0.00028 0.00022 -0.01222 -0.01176 -0.00806 D24 3.13638 -0.00010 0.00016 -0.01396 -0.01358 3.12279 D25 -3.08528 -0.00016 0.00069 -0.03779 -0.03742 -3.12269 D26 0.04740 0.00002 0.00063 -0.03952 -0.03924 0.00816 D27 0.45037 0.00099 -0.00076 0.14472 0.14079 0.59116 D28 2.54258 0.00400 -0.00119 0.13701 0.13483 2.67742 D29 -1.69274 -0.00019 -0.00155 0.12700 0.12521 -1.56753 D30 -2.74562 0.00085 -0.00125 0.17218 0.16799 -2.57764 D31 -0.65341 0.00387 -0.00168 0.16446 0.16203 -0.49138 D32 1.39445 -0.00032 -0.00204 0.15446 0.15241 1.54686 D33 0.00339 0.00001 0.00010 -0.00646 -0.00648 -0.00309 D34 3.13856 0.00010 0.00003 -0.00496 -0.00499 3.13357 D35 -3.12925 -0.00017 0.00016 -0.00475 -0.00469 -3.13394 D36 0.00591 -0.00008 0.00009 -0.00325 -0.00319 0.00272 D37 -0.25746 -0.00056 0.00054 -0.13359 -0.13081 -0.38826 D38 -2.44594 0.00077 0.00053 -0.12017 -0.11920 -2.56514 D39 1.90315 -0.00145 0.00067 -0.11708 -0.11679 1.78636 D40 -2.37741 0.00281 0.00008 -0.07158 -0.06934 -2.44675 D41 1.71730 0.00414 0.00007 -0.05817 -0.05774 1.65956 D42 -0.21680 0.00193 0.00022 -0.05507 -0.05533 -0.27213 D43 -0.36409 -0.00284 0.00182 -0.09460 -0.08910 -0.45319 D44 1.53273 0.00525 0.00141 -0.13780 -0.13472 1.39801 D45 0.80983 0.00126 -0.00410 0.31700 0.30652 1.11636 D46 -1.38380 0.00155 -0.00435 0.32665 0.32279 -1.06101 D47 2.88619 0.00260 -0.00414 0.31901 0.31106 -3.08593 Item Value Threshold Converged? Maximum Force 0.016266 0.000450 NO RMS Force 0.003620 0.000300 NO Maximum Displacement 0.694152 0.001800 NO RMS Displacement 0.150295 0.001200 NO Predicted change in Energy=-5.182360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.728160 3.944447 -0.299247 2 6 0 5.120641 4.020771 -0.234816 3 6 0 5.755425 5.267589 -0.142440 4 6 0 4.995043 6.444717 -0.125027 5 6 0 3.592157 6.363027 -0.183764 6 6 0 2.962939 5.118896 -0.268541 7 1 0 3.238653 2.975054 -0.371080 8 1 0 5.712719 3.106053 -0.257531 9 1 0 2.994475 7.272317 -0.152945 10 1 0 1.876008 5.061619 -0.306169 11 16 0 7.324171 7.846512 -0.859668 12 6 0 7.241214 5.342053 0.037447 13 1 0 7.538781 5.634216 1.063355 14 1 0 7.756076 4.392421 -0.231025 15 6 0 5.663068 7.770848 -0.010384 16 1 0 5.085679 8.603140 -0.454944 17 1 0 5.780503 8.067487 1.055088 18 8 0 7.764840 6.248737 -0.928557 19 8 0 8.046434 8.635594 0.127499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396060 0.000000 3 C 2.425922 1.402155 0.000000 4 C 2.808327 2.429680 1.401469 0.000000 5 C 2.425152 2.797326 2.425164 1.406490 0.000000 6 C 1.402083 2.421300 2.799284 2.430606 1.396769 7 H 1.088347 2.157307 3.412057 3.896667 3.411512 8 H 2.154790 1.089854 2.165020 3.417499 3.887172 9 H 3.410926 3.885850 3.412021 2.165172 1.088568 10 H 2.163005 3.408241 3.888330 3.416746 2.157270 11 S 5.335867 4.458954 3.102615 2.815948 4.072531 12 C 3.795816 2.513313 1.498491 2.507499 3.795648 13 H 4.385525 3.183685 2.183738 2.922288 4.202655 14 H 4.053325 2.661514 2.185491 3.441868 4.606924 15 C 4.297518 3.795744 2.508440 1.489303 2.510118 16 H 4.854948 4.587786 3.416448 2.185371 2.705966 17 H 4.800604 4.298276 3.045346 2.154763 3.037894 18 O 4.690477 3.526598 2.370313 2.890648 4.240173 19 O 6.390342 5.476141 4.082284 3.764929 5.010192 6 7 8 9 10 6 C 0.000000 7 H 2.163930 0.000000 8 H 3.407778 2.480132 0.000000 9 H 2.156751 4.309719 4.975695 0.000000 10 H 1.089090 2.492945 4.306618 2.482263 0.000000 11 S 5.177805 6.376620 5.042946 4.424412 6.143653 12 C 4.295005 4.667984 2.724520 4.668721 5.383508 13 H 4.793519 5.255458 3.386864 4.981312 5.854098 14 H 4.848024 4.736629 2.414696 5.565315 5.918503 15 C 3.793440 5.385864 4.671602 2.718500 4.665751 16 H 4.084204 5.924010 5.536255 2.497084 4.781893 17 H 4.287756 5.867524 5.132582 3.139043 5.112079 18 O 4.976989 5.613747 3.812866 4.940210 6.039451 19 O 6.194023 7.443457 6.014175 5.240177 7.143915 11 12 13 14 15 11 S 0.000000 12 C 2.661580 0.000000 13 H 2.939103 1.107425 0.000000 14 H 3.537298 1.113086 1.806845 0.000000 15 C 1.867156 2.896874 3.039146 3.980343 0.000000 16 H 2.397318 3.939983 4.139740 4.991123 1.106219 17 H 2.469420 3.255343 3.002069 4.366129 1.112212 18 O 1.658861 1.424579 2.096772 1.983062 2.752692 19 O 1.455614 3.391740 3.184621 4.268180 2.539140 16 17 18 19 16 H 0.000000 17 H 1.746396 0.000000 18 O 3.597976 3.343695 0.000000 19 O 3.017674 2.513485 2.625193 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 -3.167855 0.463396 0.094308 2 6 0 -2.046943 1.282226 -0.054210 3 6 0 -0.769649 0.715615 -0.170438 4 6 0 -0.610710 -0.676146 -0.127394 5 6 0 -1.743285 -1.497683 0.016014 6 6 0 -3.014880 -0.929993 0.124349 7 1 0 -4.157829 0.906485 0.184439 8 1 0 -2.169157 2.364932 -0.078566 9 1 0 -1.629164 -2.580126 0.032560 10 1 0 -3.888877 -1.571532 0.227666 11 16 0 2.105878 -0.251041 0.480058 12 6 0 0.417531 1.589379 -0.439914 13 1 0 0.791806 1.502630 -1.478559 14 1 0 0.223326 2.662000 -0.214684 15 6 0 0.741673 -1.284102 -0.266939 16 1 0 0.841518 -2.271410 0.221912 17 1 0 0.978146 -1.490162 -1.334007 18 8 0 1.435327 1.266080 0.502950 19 8 0 3.124786 -0.451369 -0.539994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4177995 0.6888290 0.5651636 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 341.0669725243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001334 0.003332 0.002348 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764410496594E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9978 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 -0.000065945 0.001577975 -0.000487652 2 6 -0.001893108 -0.000754553 -0.001485097 3 6 -0.001563195 -0.005999289 0.009706056 4 6 -0.000312462 0.010225437 -0.000473854 5 6 -0.000573275 -0.001293885 -0.001515109 6 6 0.001940749 0.000546027 0.000196105 7 1 -0.000147777 0.000236036 0.000100529 8 1 0.000092175 0.000369786 0.000188749 9 1 0.000095276 -0.000218886 -0.000259569 10 1 0.000175726 -0.000100415 -0.000069305 11 16 -0.014639738 0.004645422 -0.000191907 12 6 0.001683882 -0.008465866 -0.002909877 13 1 -0.000358500 0.000991203 -0.001210988 14 1 -0.000153129 0.000092948 0.001693780 15 6 0.000358040 -0.003298198 -0.006499005 16 1 -0.002739522 -0.002410728 0.000512544 17 1 0.001736170 -0.002005488 -0.001305738 18 8 0.005604077 0.003320914 -0.000197497 19 8 0.010760559 0.002541560 0.004207835 ------------------------------------------------------------------- Cartesian Forces: Max 0.014639738 RMS 0.003833917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009570727 RMS 0.002271381 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.08D-03 DEPred=-5.18D-03 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.2000D+00 3.1868D+00 Trust test= 5.93D-01 RLast= 1.06D+00 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04347 0.00279 0.00624 0.01079 0.01149 Eigenvalues --- 0.01251 0.01944 0.02414 0.02484 0.02659 Eigenvalues --- 0.02791 0.03149 0.03937 0.04116 0.04779 Eigenvalues --- 0.04871 0.07841 0.09138 0.10744 0.10949 Eigenvalues --- 0.11046 0.11082 0.11173 0.11610 0.12420 Eigenvalues --- 0.13511 0.14888 0.15386 0.15655 0.16667 Eigenvalues --- 0.17605 0.22226 0.24544 0.25819 0.26007 Eigenvalues --- 0.27112 0.27469 0.28545 0.29034 0.30056 Eigenvalues --- 0.30782 0.38309 0.43943 0.44960 0.47452 Eigenvalues --- 0.48406 0.53625 0.56663 0.59041 0.62522 Eigenvalues --- 0.70274 RFO step: Lambda=-4.74590346D-02 EMin=-4.34681281D-02 I= 1 Eig= -4.35D-02 Dot1= -8.14D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.14D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.65D-04. Quartic linear search produced a step of -0.12165. Iteration 1 RMS(Cart)= 0.08576651 RMS(Int)= 0.00451508 Iteration 2 RMS(Cart)= 0.00459135 RMS(Int)= 0.00124352 Iteration 3 RMS(Cart)= 0.00002669 RMS(Int)= 0.00124332 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00124332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 -0.00068 -0.00117 0.00959 0.00861 2.64678 R2 2.64955 -0.00141 0.00031 -0.01884 -0.01837 2.63118 R3 2.05668 -0.00015 0.00029 -0.00702 -0.00673 2.04995 R4 2.64969 0.00035 0.00140 -0.00706 -0.00562 2.64406 R5 2.05953 -0.00026 0.00029 -0.00706 -0.00677 2.05275 R6 2.64839 0.00524 -0.00143 0.06118 0.05888 2.70727 R7 2.83174 0.00384 -0.00247 0.07924 0.07644 2.90817 R8 2.65788 -0.00070 0.00155 -0.01909 -0.01773 2.64015 R9 2.81437 -0.00549 0.00045 -0.07129 -0.07127 2.74310 R10 2.63951 -0.00196 -0.00084 -0.00775 -0.00862 2.63089 R11 2.05710 -0.00024 0.00033 -0.00603 -0.00570 2.05140 R12 2.05808 -0.00017 0.00024 -0.00570 -0.00546 2.05262 R13 3.52841 -0.00296 -0.01229 0.22642 0.21451 3.74293 R14 3.13479 0.00491 -0.00681 0.13125 0.12515 3.25994 R15 2.75071 0.00957 -0.00030 0.04846 0.04816 2.79887 R16 2.09273 -0.00096 -0.00050 0.01008 0.00958 2.10231 R17 2.10343 -0.00056 0.00021 -0.00495 -0.00473 2.09869 R18 2.69206 0.00630 0.00058 0.00634 0.00706 2.69912 R19 2.09045 -0.00059 -0.00138 0.02118 0.01980 2.11025 R20 2.10178 -0.00160 0.00022 -0.00433 -0.00411 2.09767 A1 2.09159 0.00074 -0.00038 0.00574 0.00544 2.09703 A2 2.09481 -0.00013 0.00049 -0.00368 -0.00323 2.09158 A3 2.09678 -0.00061 -0.00011 -0.00205 -0.00220 2.09458 A4 2.09811 -0.00034 0.00088 0.01005 0.01086 2.10898 A5 2.08866 0.00047 -0.00010 -0.00573 -0.00581 2.08285 A6 2.09642 -0.00013 -0.00078 -0.00432 -0.00507 2.09135 A7 2.09678 -0.00090 -0.00020 -0.03074 -0.03087 2.06592 A8 2.09553 0.00258 -0.00560 -0.00122 -0.00612 2.08941 A9 2.08832 -0.00157 0.00602 0.03626 0.03951 2.12783 A10 2.08503 -0.00073 -0.00095 0.01153 0.01111 2.09614 A11 2.10075 0.00143 0.00398 0.02338 0.02524 2.12598 A12 2.09709 -0.00070 -0.00314 -0.03538 -0.03713 2.05996 A13 2.09855 0.00020 0.00114 -0.00045 0.00019 2.09874 A14 2.09203 -0.00005 -0.00090 0.00718 0.00653 2.09856 A15 2.09256 -0.00016 -0.00024 -0.00670 -0.00669 2.08587 A16 2.09622 0.00103 -0.00047 0.00394 0.00333 2.09955 A17 2.09426 -0.00063 -0.00009 0.00059 0.00057 2.09483 A18 2.09270 -0.00040 0.00056 -0.00452 -0.00390 2.08880 A19 1.78870 -0.00141 0.00618 -0.07266 -0.06583 1.72288 A20 1.72635 0.00904 -0.00017 0.11960 0.11506 1.84141 A21 2.00257 -0.00383 0.00515 -0.16395 -0.15467 1.84790 A22 1.97223 -0.00036 -0.00278 -0.01018 -0.01142 1.96082 A23 1.96848 0.00093 -0.00399 0.04290 0.03794 2.00642 A24 1.89091 -0.00084 0.01166 0.02191 0.02898 1.91989 A25 1.90100 -0.00025 0.00107 -0.01074 -0.00967 1.89133 A26 1.94068 -0.00186 -0.00392 -0.06740 -0.07011 1.87057 A27 1.78178 0.00260 -0.00207 0.02489 0.02226 1.80404 A28 1.98244 0.00369 0.00382 0.03291 0.03683 2.01927 A29 1.98765 -0.00247 0.00027 -0.08308 -0.08391 1.90374 A30 1.93756 -0.00211 -0.00196 -0.00079 -0.00326 1.93430 A31 1.82458 0.00082 -0.00181 0.08507 0.08518 1.90975 A32 1.90816 -0.00153 -0.00241 -0.05656 -0.05890 1.84925 A33 1.81257 0.00152 0.00185 0.02385 0.02602 1.83860 A34 2.07970 0.00079 0.00848 0.08279 0.09125 2.17094 D1 -0.00236 0.00012 0.00041 0.00565 0.00582 0.00346 D2 3.14015 0.00007 0.00015 0.01099 0.01095 -3.13208 D3 3.14140 0.00016 0.00021 0.00252 0.00259 -3.13920 D4 0.00072 0.00011 -0.00004 0.00787 0.00772 0.00844 D5 0.00832 0.00021 -0.00171 -0.00558 -0.00740 0.00093 D6 -3.12833 -0.00003 -0.00153 -0.00828 -0.00978 -3.13811 D7 -3.13544 0.00017 -0.00152 -0.00245 -0.00416 -3.13960 D8 0.01109 -0.00007 -0.00134 -0.00514 -0.00654 0.00455 D9 -0.00886 -0.00057 0.00183 -0.00031 0.00194 -0.00692 D10 3.05571 0.00096 0.00605 0.06603 0.07144 3.12715 D11 3.13181 -0.00053 0.00208 -0.00568 -0.00322 3.12859 D12 -0.08681 0.00101 0.00630 0.06066 0.06629 -0.02052 D13 0.01401 0.00071 -0.00273 -0.00465 -0.00780 0.00621 D14 3.12858 0.00062 -0.00608 -0.02527 -0.03221 3.09637 D15 -3.05087 -0.00100 -0.00664 -0.06907 -0.07682 -3.12769 D16 0.06370 -0.00109 -0.00999 -0.08970 -0.10122 -0.03752 D17 -1.85257 -0.00111 0.03658 0.00260 0.03808 -1.81449 D18 0.31305 -0.00099 0.03290 0.01424 0.04622 0.35927 D19 2.27209 0.00215 0.03497 0.07994 0.11439 2.38648 D20 1.21237 0.00045 0.04062 0.06566 0.10694 1.31931 D21 -2.90520 0.00056 0.03694 0.07730 0.11507 -2.79012 D22 -0.94616 0.00370 0.03901 0.14300 0.18325 -0.76291 D23 -0.00806 -0.00040 0.00143 0.00439 0.00605 -0.00202 D24 3.12279 -0.00007 0.00165 0.00791 0.00976 3.13255 D25 -3.12269 -0.00034 0.00455 0.02405 0.02859 -3.09410 D26 0.00816 -0.00001 0.00477 0.02757 0.03231 0.04047 D27 0.59116 0.00063 -0.01713 0.01235 -0.00542 0.58575 D28 2.67742 0.00266 -0.01640 0.08764 0.06970 2.74712 D29 -1.56753 0.00153 -0.01523 0.06316 0.04798 -1.51954 D30 -2.57764 0.00054 -0.02044 -0.00768 -0.02861 -2.60625 D31 -0.49138 0.00257 -0.01971 0.06761 0.04651 -0.44488 D32 1.54686 0.00144 -0.01854 0.04313 0.02479 1.57165 D33 -0.00309 -0.00006 0.00079 0.00062 0.00149 -0.00159 D34 3.13357 0.00018 0.00061 0.00332 0.00388 3.13745 D35 -3.13394 -0.00038 0.00057 -0.00299 -0.00227 -3.13621 D36 0.00272 -0.00015 0.00039 -0.00029 0.00011 0.00283 D37 -0.38826 0.00100 0.01591 0.01993 0.03625 -0.35201 D38 -2.56514 0.00123 0.01450 0.04329 0.05490 -2.51024 D39 1.78636 -0.00026 0.01421 -0.00085 0.01233 1.79868 D40 -2.44675 0.00249 0.00844 0.17618 0.18791 -2.25883 D41 1.65956 0.00272 0.00702 0.19954 0.20656 1.86612 D42 -0.27213 0.00123 0.00673 0.15540 0.16399 -0.10814 D43 -0.45319 -0.00139 0.01084 -0.00293 0.00808 -0.44511 D44 1.39801 0.00693 0.01639 0.03672 0.05844 1.45644 D45 1.11636 -0.00125 -0.03729 -0.08829 -0.12456 0.99179 D46 -1.06101 0.00105 -0.03927 -0.04545 -0.08370 -1.14471 D47 -3.08593 0.00074 -0.03784 -0.01757 -0.05464 -3.14058 Item Value Threshold Converged? Maximum Force 0.009571 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.378107 0.001800 NO RMS Displacement 0.085628 0.001200 NO Predicted change in Energy=-1.601629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.709431 3.962777 -0.257790 2 6 0 5.106487 4.027267 -0.181614 3 6 0 5.765141 5.260100 -0.118387 4 6 0 4.975926 6.455504 -0.142177 5 6 0 3.583311 6.374262 -0.219237 6 6 0 2.955249 5.133058 -0.275708 7 1 0 3.215354 2.998140 -0.303871 8 1 0 5.682370 3.106222 -0.177479 9 1 0 2.982651 7.278439 -0.228941 10 1 0 1.871754 5.080596 -0.331554 11 16 0 7.374365 7.970012 -0.832957 12 6 0 7.300142 5.300504 -0.016047 13 1 0 7.649269 5.543934 1.011811 14 1 0 7.816665 4.376287 -0.351332 15 6 0 5.576943 7.771606 -0.024894 16 1 0 4.885593 8.529219 -0.466563 17 1 0 5.687902 8.061261 1.040925 18 8 0 7.821619 6.304808 -0.887550 19 8 0 8.216814 8.581502 0.220616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400616 0.000000 3 C 2.434835 1.399179 0.000000 4 C 2.798403 2.432064 1.432625 0.000000 5 C 2.415088 2.798190 2.451919 1.397109 0.000000 6 C 1.392361 2.420631 2.817159 2.418642 1.392206 7 H 1.084786 2.156486 3.413543 3.883185 3.397169 8 H 2.152354 1.086270 2.156278 3.423156 3.884312 9 H 3.394504 3.883689 3.439210 2.158216 1.085552 10 H 2.152212 3.405213 3.903347 3.400311 2.148398 11 S 5.460814 4.594862 3.231692 2.919490 4.158745 12 C 3.839421 2.541784 1.538939 2.598444 3.874154 13 H 4.431057 3.192223 2.215367 3.051133 4.328618 14 H 4.129057 2.737825 2.245917 3.526569 4.683016 15 C 4.248414 3.777032 2.520283 1.451587 2.442316 16 H 4.720099 4.516366 3.403229 2.100876 2.530009 17 H 4.732714 4.255086 3.032569 2.117805 2.977125 18 O 4.774075 3.613514 2.431487 2.945549 4.291237 19 O 6.471321 5.529646 4.142142 3.892923 5.151187 6 7 8 9 10 6 C 0.000000 7 H 2.150889 0.000000 8 H 3.399251 2.472615 0.000000 9 H 2.146066 4.287275 4.969762 0.000000 10 H 1.086200 2.478438 4.294495 2.464779 0.000000 11 S 5.280854 6.503600 5.191238 4.486676 6.235291 12 C 4.355865 4.697788 2.730956 4.753765 5.441993 13 H 4.884706 5.279364 3.350454 5.130819 5.949705 14 H 4.920548 4.803499 2.489680 5.639607 5.986519 15 C 3.728019 5.333002 4.669070 2.648622 4.589553 16 H 3.911082 5.780052 5.488836 2.289564 4.581970 17 H 4.216075 5.792855 5.102642 3.089296 5.032995 18 O 5.042708 5.700211 3.912996 4.979692 6.099895 19 O 6.310482 7.514228 6.046535 5.412628 7.267807 11 12 13 14 15 11 S 0.000000 12 C 2.792691 0.000000 13 H 3.060162 1.112493 0.000000 14 H 3.652732 1.110580 1.802659 0.000000 15 C 1.980671 3.012614 3.214314 4.080577 0.000000 16 H 2.577002 4.056798 4.328443 5.084417 1.116697 17 H 2.522680 3.367237 3.191355 4.477616 1.110037 18 O 1.725086 1.428314 2.053340 2.001686 2.816779 19 O 1.481100 3.414857 3.189815 4.262755 2.772206 16 17 18 19 16 H 0.000000 17 H 1.770650 0.000000 18 O 3.707490 3.369999 0.000000 19 O 3.401761 2.709051 2.562723 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 -3.196031 0.484348 0.065864 2 6 0 -2.066818 1.301876 -0.069239 3 6 0 -0.786354 0.746079 -0.165172 4 6 0 -0.657570 -0.679798 -0.113146 5 6 0 -1.793717 -1.481436 0.022722 6 6 0 -3.055729 -0.900202 0.110654 7 1 0 -4.181419 0.932411 0.136645 8 1 0 -2.190702 2.380779 -0.093789 9 1 0 -1.699505 -2.562442 0.053947 10 1 0 -3.933135 -1.532401 0.212214 11 16 0 2.184658 -0.355527 0.469958 12 6 0 0.434726 1.667723 -0.332116 13 1 0 0.822765 1.671035 -1.374735 14 1 0 0.274510 2.719951 -0.015040 15 6 0 0.627809 -1.337856 -0.261007 16 1 0 0.575160 -2.350745 0.206213 17 1 0 0.857180 -1.519845 -1.331731 18 8 0 1.498762 1.226767 0.512554 19 8 0 3.186579 -0.333608 -0.620606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3615685 0.6637512 0.5450191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1987696294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.014628 -0.001914 0.005763 Ang= -1.81 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) = -0.652938497680E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9981 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 0.003043196 -0.001569849 0.000138208 2 6 0.002940738 0.003419547 -0.000803307 3 6 0.006366769 0.007430670 0.001948962 4 6 0.019087233 -0.029392246 -0.000147649 5 6 -0.002207938 -0.001203439 -0.001506590 6 6 -0.004031700 -0.003340989 -0.000264762 7 1 -0.000558537 -0.002015353 -0.000006180 8 1 0.000919940 -0.001580599 0.000279841 9 1 -0.001076371 0.001663237 -0.000119253 10 1 -0.002104935 -0.000345161 -0.000129636 11 16 -0.022195194 -0.025240045 0.035990951 12 6 -0.021401451 0.015894493 0.003113912 13 1 -0.004278272 -0.002304779 -0.000608421 14 1 -0.004405324 0.002565210 -0.001818113 15 6 0.033578094 0.028921998 -0.009245083 16 1 0.011896080 0.000969422 0.000041211 17 1 0.002949166 0.000020554 -0.002227092 18 8 -0.001945388 0.011900999 -0.010240586 19 8 -0.016576108 -0.005793668 -0.014396411 ------------------------------------------------------------------- Cartesian Forces: Max 0.035990951 RMS 0.011534095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046046486 RMS 0.007713440 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 ITU= 0 1 1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81256. Iteration 1 RMS(Cart)= 0.06809213 RMS(Int)= 0.00297654 Iteration 2 RMS(Cart)= 0.00309767 RMS(Int)= 0.00023242 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00023239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64678 -0.00154 -0.00700 0.00000 -0.00704 2.63974 R2 2.63118 0.00205 0.01493 0.00000 0.01487 2.64605 R3 2.04995 0.00205 0.00547 0.00000 0.00547 2.05542 R4 2.64406 -0.00268 0.00457 0.00000 0.00458 2.64865 R5 2.05275 0.00183 0.00550 0.00000 0.00550 2.05826 R6 2.70727 -0.01970 -0.04784 0.00000 -0.04762 2.65965 R7 2.90817 -0.02786 -0.06211 0.00000 -0.06199 2.84618 R8 2.64015 0.00893 0.01440 0.00000 0.01445 2.65460 R9 2.74310 0.02207 0.05791 0.00000 0.05796 2.80106 R10 2.63089 0.00736 0.00701 0.00000 0.00699 2.63788 R11 2.05140 0.00198 0.00463 0.00000 0.00463 2.05603 R12 2.05262 0.00212 0.00444 0.00000 0.00444 2.05706 R13 3.74293 -0.04605 -0.17430 0.00000 -0.17444 3.56848 R14 3.25994 -0.02272 -0.10169 0.00000 -0.10183 3.15811 R15 2.79887 -0.02206 -0.03913 0.00000 -0.03913 2.75974 R16 2.10231 -0.00241 -0.00778 0.00000 -0.00778 2.09453 R17 2.09869 -0.00363 0.00385 0.00000 0.00385 2.10254 R18 2.69912 -0.00433 -0.00574 0.00000 -0.00572 2.69341 R19 2.11025 -0.00672 -0.01609 0.00000 -0.01609 2.09416 R20 2.09767 -0.00184 0.00334 0.00000 0.00334 2.10101 A1 2.09703 -0.00276 -0.00442 0.00000 -0.00444 2.09259 A2 2.09158 0.00095 0.00263 0.00000 0.00264 2.09421 A3 2.09458 0.00182 0.00179 0.00000 0.00180 2.09638 A4 2.10898 0.00063 -0.00883 0.00000 -0.00877 2.10020 A5 2.08285 -0.00036 0.00472 0.00000 0.00469 2.08754 A6 2.09135 -0.00027 0.00412 0.00000 0.00409 2.09544 A7 2.06592 0.00878 0.02508 0.00000 0.02502 2.09094 A8 2.08941 -0.00463 0.00497 0.00000 0.00466 2.09407 A9 2.12783 -0.00414 -0.03211 0.00000 -0.03142 2.09641 A10 2.09614 -0.00491 -0.00903 0.00000 -0.00914 2.08700 A11 2.12598 -0.00086 -0.02051 0.00000 -0.01998 2.10600 A12 2.05996 0.00578 0.03017 0.00000 0.02979 2.08975 A13 2.09874 0.00098 -0.00015 0.00000 -0.00003 2.09870 A14 2.09856 -0.00051 -0.00531 0.00000 -0.00536 2.09319 A15 2.08587 -0.00047 0.00543 0.00000 0.00538 2.09124 A16 2.09955 -0.00271 -0.00271 0.00000 -0.00269 2.09686 A17 2.09483 0.00111 -0.00046 0.00000 -0.00047 2.09436 A18 2.08880 0.00160 0.00317 0.00000 0.00316 2.09196 A19 1.72288 0.01018 0.05349 0.00000 0.05363 1.77651 A20 1.84141 -0.00832 -0.09349 0.00000 -0.09281 1.74860 A21 1.84790 0.00267 0.12568 0.00000 0.12502 1.97292 A22 1.96082 -0.00251 0.00928 0.00000 0.00901 1.96982 A23 2.00642 -0.00616 -0.03083 0.00000 -0.03080 1.97562 A24 1.91989 0.00703 -0.02355 0.00000 -0.02250 1.89739 A25 1.89133 0.00305 0.00786 0.00000 0.00790 1.89923 A26 1.87057 0.00296 0.05697 0.00000 0.05670 1.92727 A27 1.80404 -0.00383 -0.01809 0.00000 -0.01816 1.78587 A28 2.01927 -0.00577 -0.02993 0.00000 -0.02992 1.98935 A29 1.90374 0.00956 0.06818 0.00000 0.06833 1.97207 A30 1.93430 0.00288 0.00265 0.00000 0.00274 1.93704 A31 1.90975 -0.00651 -0.06921 0.00000 -0.06954 1.84021 A32 1.84925 0.00000 0.04786 0.00000 0.04787 1.89713 A33 1.83860 -0.00009 -0.02114 0.00000 -0.02119 1.81741 A34 2.17094 -0.01047 -0.07414 0.00000 -0.07390 2.09704 D1 0.00346 0.00011 -0.00473 0.00000 -0.00470 -0.00124 D2 -3.13208 0.00024 -0.00890 0.00000 -0.00887 -3.14096 D3 -3.13920 -0.00006 -0.00210 0.00000 -0.00208 -3.14128 D4 0.00844 0.00007 -0.00627 0.00000 -0.00626 0.00219 D5 0.00093 -0.00028 0.00601 0.00000 0.00603 0.00695 D6 -3.13811 -0.00016 0.00795 0.00000 0.00794 -3.13017 D7 -3.13960 -0.00011 0.00338 0.00000 0.00341 -3.13619 D8 0.00455 0.00001 0.00532 0.00000 0.00532 0.00988 D9 -0.00692 0.00032 -0.00157 0.00000 -0.00163 -0.00856 D10 3.12715 0.00075 -0.05805 0.00000 -0.05796 3.06919 D11 3.12859 0.00019 0.00261 0.00000 0.00256 3.13115 D12 -0.02052 0.00062 -0.05386 0.00000 -0.05377 -0.07429 D13 0.00621 -0.00069 0.00634 0.00000 0.00640 0.01261 D14 3.09637 -0.00035 0.02617 0.00000 0.02630 3.12267 D15 -3.12769 -0.00113 0.06242 0.00000 0.06264 -3.06505 D16 -0.03752 -0.00079 0.08225 0.00000 0.08254 0.04501 D17 -1.81449 0.00222 -0.03094 0.00000 -0.03071 -1.84520 D18 0.35927 -0.00076 -0.03755 0.00000 -0.03746 0.32181 D19 2.38648 -0.00463 -0.09295 0.00000 -0.09293 2.29355 D20 1.31931 0.00273 -0.08689 0.00000 -0.08697 1.23234 D21 -2.79012 -0.00026 -0.09350 0.00000 -0.09371 -2.88384 D22 -0.76291 -0.00413 -0.14890 0.00000 -0.14918 -0.91209 D23 -0.00202 0.00057 -0.00491 0.00000 -0.00495 -0.00697 D24 3.13255 0.00030 -0.00793 0.00000 -0.00796 3.12459 D25 -3.09410 0.00043 -0.02323 0.00000 -0.02322 -3.11732 D26 0.04047 0.00015 -0.02625 0.00000 -0.02624 0.01423 D27 0.58575 0.00097 0.00440 0.00000 0.00456 0.59031 D28 2.74712 -0.00421 -0.05664 0.00000 -0.05640 2.69072 D29 -1.51954 0.00291 -0.03899 0.00000 -0.03899 -1.55853 D30 -2.60625 0.00101 0.02325 0.00000 0.02338 -2.58286 D31 -0.44488 -0.00418 -0.03779 0.00000 -0.03758 -0.48246 D32 1.57165 0.00295 -0.02014 0.00000 -0.02017 1.55148 D33 -0.00159 -0.00007 -0.00121 0.00000 -0.00122 -0.00282 D34 3.13745 -0.00019 -0.00315 0.00000 -0.00315 3.13431 D35 -3.13621 0.00020 0.00185 0.00000 0.00183 -3.13438 D36 0.00283 0.00008 -0.00009 0.00000 -0.00009 0.00274 D37 -0.35201 0.00274 -0.02946 0.00000 -0.02956 -0.38157 D38 -2.51024 -0.00045 -0.04461 0.00000 -0.04417 -2.55440 D39 1.79868 0.00266 -0.01002 0.00000 -0.00984 1.78884 D40 -2.25883 -0.00149 -0.15269 0.00000 -0.15326 -2.41210 D41 1.86612 -0.00468 -0.16785 0.00000 -0.16787 1.69825 D42 -0.10814 -0.00157 -0.13325 0.00000 -0.13355 -0.24169 D43 -0.44511 0.00243 -0.00656 0.00000 -0.00667 -0.45178 D44 1.45644 -0.00220 -0.04748 0.00000 -0.04833 1.40811 D45 0.99179 0.00514 0.10121 0.00000 0.10119 1.09298 D46 -1.14471 0.00215 0.06801 0.00000 0.06784 -1.07687 D47 -3.14058 -0.00075 0.04440 0.00000 0.04436 -3.09622 Item Value Threshold Converged? Maximum Force 0.046046 0.000450 NO RMS Force 0.007713 0.000300 NO Maximum Displacement 0.304785 0.001800 NO RMS Displacement 0.069303 0.001200 NO Predicted change in Energy=-1.043293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.724491 3.947693 -0.291369 2 6 0 5.117833 4.021647 -0.224795 3 6 0 5.757292 5.265855 -0.138006 4 6 0 4.991560 6.446707 -0.128306 5 6 0 3.590557 6.365132 -0.190509 6 6 0 2.961452 5.121557 -0.269892 7 1 0 3.234043 2.979175 -0.358305 8 1 0 5.706782 3.105598 -0.242454 9 1 0 2.992311 7.273602 -0.167376 10 1 0 1.875130 5.065362 -0.310931 11 16 0 7.333577 7.869465 -0.855620 12 6 0 7.252776 5.333559 0.027480 13 1 0 7.560056 5.616474 1.054141 14 1 0 7.768016 4.388376 -0.253717 15 6 0 5.646437 7.771452 -0.013092 16 1 0 5.046879 8.590782 -0.457276 17 1 0 5.762462 8.066912 1.052436 18 8 0 7.776378 6.259337 -0.921324 19 8 0 8.078957 8.626813 0.146165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396891 0.000000 3 C 2.427622 1.401604 0.000000 4 C 2.806621 2.430261 1.407426 0.000000 5 C 2.423246 2.797440 2.430207 1.404754 0.000000 6 C 1.400231 2.421119 2.802666 2.428458 1.395906 7 H 1.087680 2.157137 3.412363 3.894296 3.408807 8 H 2.154296 1.089182 2.163370 3.418710 3.886601 9 H 3.407804 3.885402 3.417167 2.163858 1.088003 10 H 2.160950 3.407622 3.891180 3.413738 2.155596 11 S 5.359493 4.484769 3.127047 2.835184 4.088470 12 C 3.804087 2.518479 1.506135 2.525165 3.810972 13 H 4.393949 3.184902 2.189545 2.946970 4.226886 14 H 4.067642 2.675592 2.196900 3.458490 4.621983 15 C 4.288642 3.792793 2.511157 1.482258 2.497170 16 H 4.830580 4.575595 3.414931 2.169871 2.673117 17 H 4.788225 4.290808 3.043534 2.147907 3.026242 18 O 4.707263 3.544046 2.382708 2.901584 4.250456 19 O 6.406791 5.487570 4.094743 3.789488 5.037290 6 7 8 9 10 6 C 0.000000 7 H 2.161463 0.000000 8 H 3.406124 2.478677 0.000000 9 H 2.154706 4.305460 4.974560 0.000000 10 H 1.088548 2.490194 4.304291 2.478916 0.000000 11 S 5.197072 6.400659 5.071179 4.435687 6.160708 12 C 4.306836 4.673560 2.725210 4.685434 5.394954 13 H 4.810943 5.259728 3.379391 5.010236 5.872438 14 H 4.862188 4.749073 2.427824 5.580263 5.931921 15 C 3.781143 5.376313 4.671878 2.704819 4.651278 16 H 4.052116 5.897991 5.528911 2.457693 4.744469 17 H 4.274264 5.853901 5.127814 3.129061 5.097001 18 O 4.990232 5.631097 3.832774 4.948178 6.051684 19 O 6.216815 7.458116 6.021798 5.272899 7.168009 11 12 13 14 15 11 S 0.000000 12 C 2.686486 0.000000 13 H 2.962169 1.108375 0.000000 14 H 3.559354 1.112616 1.806091 0.000000 15 C 1.888359 2.919810 3.073248 4.000525 0.000000 16 H 2.430630 3.963643 4.176954 5.010612 1.108183 17 H 2.479529 3.277619 3.039077 4.388611 1.111804 18 O 1.671198 1.425290 2.088667 1.986520 2.765507 19 O 1.460391 3.397379 3.186819 4.268599 2.583440 16 17 18 19 16 H 0.000000 17 H 1.750923 0.000000 18 O 3.619550 3.349464 0.000000 19 O 3.091754 2.549700 2.614581 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 -3.173502 0.467106 0.088876 2 6 0 -2.051146 1.285835 -0.057082 3 6 0 -0.773112 0.721495 -0.169510 4 6 0 -0.619491 -0.676805 -0.124708 5 6 0 -1.752763 -1.494652 0.017261 6 6 0 -3.022675 -0.924591 0.121706 7 1 0 -4.162711 0.910991 0.175350 8 1 0 -2.173846 2.367810 -0.081430 9 1 0 -1.642263 -2.576856 0.036611 10 1 0 -3.897220 -1.564519 0.224669 11 16 0 2.120641 -0.270351 0.479226 12 6 0 0.420475 1.605222 -0.420144 13 1 0 0.797084 1.535502 -1.460241 14 1 0 0.232595 2.674661 -0.177417 15 6 0 0.720282 -1.295045 -0.265688 16 1 0 0.791634 -2.288824 0.219475 17 1 0 0.955309 -1.496804 -1.333473 18 8 0 1.447924 1.259251 0.505115 19 8 0 3.137170 -0.430217 -0.557044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4065472 0.6838827 0.5612166 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 340.4881327540 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002732 -0.000371 0.001088 Ang= -0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.011905 0.001544 -0.004675 Ang= 1.48 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) = -0.771323369168E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9978 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 0.000501315 0.001009464 -0.000395432 2 6 -0.000962117 0.000078734 -0.001330776 3 6 0.000283533 -0.002900086 0.008452625 4 6 0.003701191 0.002844162 -0.000439339 5 6 -0.000725872 -0.001186684 -0.001471457 6 6 0.000838967 -0.000188892 0.000105050 7 1 -0.000223293 -0.000185144 0.000071074 8 1 0.000251477 0.000002976 0.000199638 9 1 -0.000111142 0.000132155 -0.000217508 10 1 -0.000252895 -0.000146589 -0.000076326 11 16 -0.017096978 -0.000729457 0.007589137 12 6 -0.003132939 -0.003492003 -0.002208916 13 1 -0.001115189 0.000396264 -0.001131390 14 1 -0.000976680 0.000567176 0.000965604 15 6 0.007933647 0.002687758 -0.007799841 16 1 0.000165058 -0.002309027 0.000457542 17 1 0.001985513 -0.001685004 -0.001529363 18 8 0.003778955 0.005144248 -0.001897412 19 8 0.005157449 -0.000040049 0.000657090 ------------------------------------------------------------------- Cartesian Forces: Max 0.017096978 RMS 0.003530669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012869337 RMS 0.001793812 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 ITU= 0 0 1 1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00625 0.00958 0.01093 0.01227 Eigenvalues --- 0.01932 0.02389 0.02460 0.02576 0.02727 Eigenvalues --- 0.03123 0.03348 0.03948 0.04557 0.04871 Eigenvalues --- 0.06006 0.09113 0.09761 0.10756 0.10949 Eigenvalues --- 0.11073 0.11087 0.11417 0.12302 0.13366 Eigenvalues --- 0.14882 0.15402 0.15640 0.16657 0.17307 Eigenvalues --- 0.21993 0.22254 0.25190 0.25860 0.26102 Eigenvalues --- 0.27112 0.27470 0.28560 0.29270 0.30182 Eigenvalues --- 0.31749 0.38318 0.44970 0.45299 0.48199 Eigenvalues --- 0.51907 0.53799 0.57733 0.59060 0.63012 Eigenvalues --- 0.70295 RFO step: Lambda=-2.50293922D-03 EMin= 2.78507820D-03 Quartic linear search produced a step of -0.00236. Iteration 1 RMS(Cart)= 0.05223906 RMS(Int)= 0.00162933 Iteration 2 RMS(Cart)= 0.00169115 RMS(Int)= 0.00026236 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00026235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63974 -0.00083 0.00000 -0.00146 -0.00139 2.63835 R2 2.64605 -0.00081 0.00001 0.00088 0.00096 2.64701 R3 2.05542 0.00026 0.00000 0.00079 0.00079 2.05621 R4 2.64865 -0.00024 0.00000 0.00013 0.00015 2.64879 R5 2.05826 0.00013 0.00000 0.00028 0.00028 2.05854 R6 2.65965 -0.00006 -0.00003 -0.00275 -0.00287 2.65678 R7 2.84618 -0.00280 -0.00003 -0.01243 -0.01238 2.83380 R8 2.65460 0.00093 0.00001 0.00128 0.00121 2.65581 R9 2.80106 -0.00112 0.00003 -0.00357 -0.00366 2.79740 R10 2.63788 -0.00025 0.00000 -0.00117 -0.00118 2.63670 R11 2.05603 0.00017 0.00000 0.00043 0.00043 2.05646 R12 2.05706 0.00026 0.00000 0.00074 0.00074 2.05780 R13 3.56848 -0.01287 -0.00009 -0.05024 -0.05028 3.51821 R14 3.15811 -0.00098 -0.00006 -0.00578 -0.00575 3.15235 R15 2.75974 0.00306 -0.00002 0.00740 0.00738 2.76712 R16 2.09453 -0.00126 0.00000 -0.00212 -0.00212 2.09240 R17 2.10254 -0.00118 0.00000 -0.00548 -0.00548 2.09706 R18 2.69341 0.00400 0.00000 0.00910 0.00900 2.70241 R19 2.09416 -0.00198 -0.00001 -0.00660 -0.00661 2.08755 R20 2.10101 -0.00171 0.00000 -0.00266 -0.00266 2.09835 A1 2.09259 0.00003 0.00000 0.00029 0.00031 2.09291 A2 2.09421 0.00010 0.00000 0.00056 0.00055 2.09476 A3 2.09638 -0.00013 0.00000 -0.00085 -0.00086 2.09552 A4 2.10020 -0.00018 0.00000 -0.00218 -0.00221 2.09799 A5 2.08754 0.00032 0.00000 0.00283 0.00284 2.09038 A6 2.09544 -0.00014 0.00000 -0.00065 -0.00064 2.09480 A7 2.09094 0.00097 0.00001 0.00327 0.00302 2.09396 A8 2.09407 0.00132 0.00000 0.01131 0.01130 2.10537 A9 2.09641 -0.00222 -0.00002 -0.01131 -0.01257 2.08385 A10 2.08700 -0.00139 0.00000 -0.00136 -0.00113 2.08587 A11 2.10600 0.00097 -0.00001 -0.00452 -0.00545 2.10056 A12 2.08975 0.00042 0.00002 0.00567 0.00633 2.09608 A13 2.09870 0.00031 0.00000 -0.00058 -0.00079 2.09792 A14 2.09319 -0.00012 0.00000 0.00109 0.00118 2.09438 A15 2.09124 -0.00019 0.00000 -0.00051 -0.00041 2.09084 A16 2.09686 0.00026 0.00000 0.00083 0.00077 2.09763 A17 2.09436 -0.00027 0.00000 -0.00096 -0.00093 2.09343 A18 2.09196 0.00001 0.00000 0.00013 0.00016 2.09212 A19 1.77651 0.00120 0.00003 -0.00365 -0.00411 1.77239 A20 1.74860 0.00488 -0.00005 0.03349 0.03342 1.78202 A21 1.97292 -0.00234 0.00007 -0.04936 -0.04878 1.92415 A22 1.96982 -0.00074 0.00001 -0.00330 -0.00341 1.96642 A23 1.97562 -0.00044 -0.00002 0.00589 0.00611 1.98173 A24 1.89739 0.00045 -0.00002 -0.00292 -0.00342 1.89397 A25 1.89923 0.00039 0.00000 0.00199 0.00199 1.90122 A26 1.92727 -0.00084 0.00003 -0.01186 -0.01178 1.91549 A27 1.78587 0.00133 -0.00001 0.01091 0.01109 1.79696 A28 1.98935 0.00185 -0.00002 -0.00388 -0.00482 1.98453 A29 1.97207 -0.00036 0.00004 -0.01267 -0.01224 1.95983 A30 1.93704 -0.00116 0.00000 -0.00161 -0.00197 1.93506 A31 1.84021 -0.00043 -0.00004 0.03379 0.03397 1.87418 A32 1.89713 -0.00117 0.00003 -0.02954 -0.02923 1.86789 A33 1.81741 0.00121 -0.00001 0.01605 0.01621 1.83362 A34 2.09704 -0.00168 -0.00004 -0.01811 -0.01844 2.07860 D1 -0.00124 0.00009 0.00000 0.00787 0.00793 0.00669 D2 -3.14096 0.00009 0.00000 0.00916 0.00925 -3.13170 D3 -3.14128 0.00010 0.00000 0.00384 0.00386 -3.13742 D4 0.00219 0.00010 0.00000 0.00513 0.00518 0.00736 D5 0.00695 0.00011 0.00000 -0.01431 -0.01431 -0.00736 D6 -3.13017 -0.00005 0.00000 -0.01465 -0.01467 3.13835 D7 -3.13619 0.00010 0.00000 -0.01028 -0.01023 3.13676 D8 0.00988 -0.00006 0.00000 -0.01062 -0.01059 -0.00072 D9 -0.00856 -0.00036 0.00000 0.01195 0.01188 0.00332 D10 3.06919 0.00088 -0.00003 0.07048 0.07072 3.13991 D11 3.13115 -0.00036 0.00000 0.01066 0.01056 -3.14147 D12 -0.07429 0.00088 -0.00003 0.06919 0.06940 -0.00489 D13 0.01261 0.00041 0.00000 -0.02527 -0.02521 -0.01260 D14 3.12267 0.00036 0.00001 -0.03326 -0.03322 3.08945 D15 -3.06505 -0.00097 0.00003 -0.08471 -0.08421 3.13393 D16 0.04501 -0.00101 0.00004 -0.09270 -0.09221 -0.04720 D17 -1.84520 -0.00056 -0.00002 -0.04240 -0.04240 -1.88760 D18 0.32181 -0.00097 -0.00002 -0.03765 -0.03756 0.28425 D19 2.29355 0.00069 -0.00005 -0.02289 -0.02273 2.27082 D20 1.23234 0.00081 -0.00005 0.01686 0.01668 1.24901 D21 -2.88384 0.00040 -0.00005 0.02160 0.02152 -2.86232 D22 -0.91209 0.00205 -0.00008 0.03636 0.03635 -0.87574 D23 -0.00697 -0.00021 0.00000 0.01896 0.01894 0.01197 D24 3.12459 0.00000 0.00000 0.01812 0.01806 -3.14054 D25 -3.11732 -0.00017 -0.00001 0.02706 0.02713 -3.09019 D26 0.01423 0.00004 -0.00001 0.02622 0.02626 0.04049 D27 0.59031 0.00076 0.00000 0.08076 0.08100 0.67131 D28 2.69072 0.00131 -0.00003 0.11304 0.11308 2.80380 D29 -1.55853 0.00183 -0.00002 0.12409 0.12434 -1.43419 D30 -2.58286 0.00069 0.00001 0.07263 0.07281 -2.51005 D31 -0.48246 0.00123 -0.00002 0.10491 0.10490 -0.37756 D32 1.55148 0.00176 -0.00001 0.11596 0.11615 1.66763 D33 -0.00282 -0.00005 0.00000 0.00083 0.00080 -0.00202 D34 3.13431 0.00011 0.00000 0.00117 0.00116 3.13546 D35 -3.13438 -0.00025 0.00000 0.00167 0.00166 -3.13272 D36 0.00274 -0.00010 0.00000 0.00201 0.00202 0.00476 D37 -0.38157 0.00129 -0.00002 -0.00980 -0.00942 -0.39098 D38 -2.55440 0.00087 -0.00003 -0.01590 -0.01574 -2.57014 D39 1.78884 0.00019 -0.00001 -0.03743 -0.03699 1.75185 D40 -2.41210 0.00185 -0.00008 0.03313 0.03328 -2.37881 D41 1.69825 0.00144 -0.00009 0.02704 0.02696 1.72522 D42 -0.24169 0.00076 -0.00007 0.00551 0.00571 -0.23597 D43 -0.45178 -0.00055 0.00000 -0.03979 -0.03954 -0.49132 D44 1.40811 0.00481 -0.00002 -0.02044 -0.02031 1.38780 D45 1.09298 0.00006 0.00006 0.04152 0.04122 1.13420 D46 -1.07687 0.00124 0.00004 0.05555 0.05543 -1.02143 D47 -3.09622 0.00045 0.00002 0.05261 0.05246 -3.04376 Item Value Threshold Converged? Maximum Force 0.012869 0.000450 NO RMS Force 0.001794 0.000300 NO Maximum Displacement 0.211486 0.001800 NO RMS Displacement 0.052425 0.001200 NO Predicted change in Energy=-1.408627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.724929 3.946778 -0.275889 2 6 0 5.115708 4.019661 -0.177537 3 6 0 5.753069 5.265829 -0.103067 4 6 0 4.990811 6.446982 -0.123317 5 6 0 3.592083 6.366453 -0.233831 6 6 0 2.964344 5.122587 -0.308357 7 1 0 3.233013 2.977711 -0.329603 8 1 0 5.705549 3.103975 -0.161800 9 1 0 2.994418 7.275704 -0.251258 10 1 0 1.879783 5.066367 -0.388112 11 16 0 7.285244 7.884682 -0.859586 12 6 0 7.246088 5.355096 0.004959 13 1 0 7.582809 5.675425 1.009954 14 1 0 7.767242 4.413653 -0.266256 15 6 0 5.649375 7.764849 0.021154 16 1 0 5.015835 8.592270 -0.345363 17 1 0 5.838010 7.997734 1.090341 18 8 0 7.718303 6.278219 -0.979882 19 8 0 8.120375 8.561524 0.134700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396156 0.000000 3 C 2.425513 1.401681 0.000000 4 C 2.806556 2.431137 1.405905 0.000000 5 C 2.423683 2.798578 2.428649 1.405397 0.000000 6 C 1.400739 2.421141 2.799937 2.427927 1.395282 7 H 1.088098 2.157156 3.411376 3.894643 3.409057 8 H 2.155502 1.089330 2.163173 3.418776 3.887890 9 H 3.408225 3.886788 3.416389 2.165349 1.088230 10 H 2.161166 3.407514 3.888879 3.413900 2.155457 11 S 5.340753 4.484470 3.127023 2.805975 4.041786 12 C 3.802736 2.520954 1.499581 2.508972 3.798897 13 H 4.418693 3.199731 2.180489 2.932244 4.236793 14 H 4.069197 2.682114 2.193109 3.444332 4.609385 15 C 4.285953 3.788234 2.504254 1.480322 2.500597 16 H 4.822018 4.576778 3.415762 2.156894 2.644574 17 H 4.768851 4.237252 2.982406 2.143723 3.075501 18 O 4.677420 3.538127 2.378210 2.863808 4.194052 19 O 6.386267 5.454726 4.064760 3.785767 5.045749 6 7 8 9 10 6 C 0.000000 7 H 2.161741 0.000000 8 H 3.407415 2.481438 0.000000 9 H 2.154084 4.305323 4.976098 0.000000 10 H 1.088942 2.489406 4.305658 2.478368 0.000000 11 S 5.157829 6.385908 5.083061 4.376312 6.114262 12 C 4.299483 4.676394 2.732877 4.672374 5.388423 13 H 4.834645 5.290822 3.392561 5.020446 5.903393 14 H 4.855119 4.756593 2.444738 5.565196 5.924783 15 C 3.781471 5.373875 4.664802 2.713350 4.653937 16 H 4.030966 5.890838 5.534508 2.414193 4.718966 17 H 4.298929 5.831199 5.053146 3.226025 5.142597 18 O 4.938274 5.606607 3.846591 4.882720 5.992253 19 O 6.213473 7.435109 5.975294 5.298843 7.171781 11 12 13 14 15 11 S 0.000000 12 C 2.673532 0.000000 13 H 2.909389 1.107251 0.000000 14 H 3.554210 1.109718 1.804105 0.000000 15 C 1.861754 2.890789 3.013567 3.974730 0.000000 16 H 2.432144 3.946650 4.115121 5.003732 1.104686 17 H 2.430943 3.185007 2.905839 4.290446 1.110397 18 O 1.668153 1.430054 2.083547 1.997064 2.737262 19 O 1.464296 3.326017 3.063432 4.182141 2.598735 16 17 18 19 16 H 0.000000 17 H 1.758036 0.000000 18 O 3.613970 3.282995 0.000000 19 O 3.141588 2.537774 2.572438 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 -3.166779 0.471283 0.077222 2 6 0 -2.048762 1.290390 -0.091159 3 6 0 -0.770533 0.725474 -0.199371 4 6 0 -0.612328 -0.670339 -0.142395 5 6 0 -1.740846 -1.488171 0.038544 6 6 0 -3.010173 -0.918958 0.146323 7 1 0 -4.158068 0.912803 0.156993 8 1 0 -2.172260 2.371796 -0.135313 9 1 0 -1.627402 -2.569483 0.084788 10 1 0 -3.881517 -1.558099 0.280685 11 16 0 2.101221 -0.311846 0.475369 12 6 0 0.436550 1.596179 -0.382587 13 1 0 0.859528 1.529837 -1.403711 14 1 0 0.255075 2.662978 -0.136657 15 6 0 0.724858 -1.279553 -0.321687 16 1 0 0.772721 -2.309399 0.075124 17 1 0 0.975417 -1.373687 -1.399342 18 8 0 1.424972 1.209768 0.575934 19 8 0 3.135658 -0.339149 -0.560660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4318976 0.6879085 0.5672372 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 341.2482820689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009040 0.001021 -0.000110 Ang= -1.04 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) = -0.786124263066E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9977 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 0.000131096 0.000680597 -0.000146418 2 6 -0.000684861 -0.000027975 -0.000955718 3 6 -0.001540227 -0.003486855 0.003615223 4 6 0.000112494 0.001303785 0.000597530 5 6 -0.000625599 -0.000690188 -0.000646994 6 6 0.000539818 -0.000407042 0.000036074 7 1 -0.000130695 -0.000044077 0.000012376 8 1 0.000120533 0.000056564 0.000060003 9 1 0.000017590 0.000041162 -0.000089482 10 1 -0.000090694 -0.000128802 -0.000026208 11 16 -0.007051206 0.002953652 0.002139377 12 6 0.000895110 -0.002352994 -0.000042957 13 1 -0.000067676 -0.000293869 0.000293040 14 1 -0.000319683 0.000226638 0.000116340 15 6 0.005117430 0.002567040 -0.003814762 16 1 0.000535210 0.000292491 -0.000180496 17 1 -0.000978728 -0.000514375 0.001040364 18 8 0.002712489 -0.000484913 -0.002013015 19 8 0.001307599 0.000309163 0.000005724 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051206 RMS 0.001709466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004504278 RMS 0.000903226 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 12 DE= -1.48D-03 DEPred=-1.41D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.0182D+00 1.0555D+00 Trust test= 1.05D+00 RLast= 3.52D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 1 1 1 0 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00636 0.00982 0.01088 0.01226 Eigenvalues --- 0.01927 0.02061 0.02413 0.02508 0.02699 Eigenvalues --- 0.03085 0.03476 0.03953 0.04526 0.04870 Eigenvalues --- 0.05640 0.09106 0.10202 0.10761 0.10949 Eigenvalues --- 0.11076 0.11089 0.11419 0.12226 0.13366 Eigenvalues --- 0.14888 0.15465 0.15594 0.16577 0.17250 Eigenvalues --- 0.20015 0.21297 0.24027 0.25832 0.26045 Eigenvalues --- 0.27111 0.27470 0.28552 0.29225 0.30146 Eigenvalues --- 0.31901 0.37904 0.44971 0.45053 0.47844 Eigenvalues --- 0.50042 0.53715 0.57925 0.59052 0.63399 Eigenvalues --- 0.70687 RFO step: Lambda=-5.24798476D-04 EMin= 3.44296623D-03 Quartic linear search produced a step of 0.19959. Iteration 1 RMS(Cart)= 0.02058007 RMS(Int)= 0.00031777 Iteration 2 RMS(Cart)= 0.00040638 RMS(Int)= 0.00014944 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 -0.00046 -0.00028 -0.00098 -0.00123 2.63712 R2 2.64701 -0.00066 0.00019 -0.00345 -0.00325 2.64376 R3 2.05621 0.00010 0.00016 0.00061 0.00077 2.05697 R4 2.64879 -0.00006 0.00003 -0.00062 -0.00057 2.64822 R5 2.05854 0.00002 0.00006 0.00032 0.00037 2.05891 R6 2.65678 0.00243 -0.00057 0.00816 0.00757 2.66435 R7 2.83380 0.00156 -0.00247 0.00570 0.00316 2.83695 R8 2.65581 0.00072 0.00024 0.00138 0.00159 2.65741 R9 2.79740 0.00214 -0.00073 0.00231 0.00164 2.79905 R10 2.63670 0.00005 -0.00024 -0.00092 -0.00117 2.63553 R11 2.05646 0.00003 0.00009 0.00037 0.00046 2.05691 R12 2.05780 0.00010 0.00015 0.00063 0.00078 2.05859 R13 3.51821 -0.00450 -0.01003 -0.02021 -0.03018 3.48803 R14 3.15235 0.00365 -0.00115 0.00573 0.00457 3.15692 R15 2.76712 0.00089 0.00147 0.00301 0.00449 2.77160 R16 2.09240 0.00016 -0.00042 0.00081 0.00039 2.09279 R17 2.09706 -0.00037 -0.00109 -0.00237 -0.00346 2.09360 R18 2.70241 0.00335 0.00180 0.00636 0.00811 2.71052 R19 2.08755 -0.00003 -0.00132 0.00334 0.00202 2.08957 R20 2.09835 0.00073 -0.00053 0.00306 0.00253 2.10088 A1 2.09291 0.00021 0.00006 -0.00055 -0.00048 2.09243 A2 2.09476 -0.00001 0.00011 0.00091 0.00101 2.09577 A3 2.09552 -0.00020 -0.00017 -0.00036 -0.00054 2.09497 A4 2.09799 0.00002 -0.00044 0.00244 0.00202 2.10001 A5 2.09038 0.00013 0.00057 0.00035 0.00091 2.09129 A6 2.09480 -0.00015 -0.00013 -0.00279 -0.00292 2.09188 A7 2.09396 0.00033 0.00060 -0.00057 -0.00011 2.09385 A8 2.10537 0.00075 0.00226 -0.00651 -0.00437 2.10100 A9 2.08385 -0.00107 -0.00251 0.00722 0.00379 2.08763 A10 2.08587 -0.00129 -0.00023 -0.00528 -0.00538 2.08050 A11 2.10056 0.00124 -0.00109 0.01263 0.01115 2.11171 A12 2.09608 0.00006 0.00126 -0.00693 -0.00545 2.09062 A13 2.09792 0.00032 -0.00016 0.00374 0.00352 2.10144 A14 2.09438 -0.00019 0.00024 -0.00194 -0.00167 2.09270 A15 2.09084 -0.00013 -0.00008 -0.00177 -0.00182 2.08901 A16 2.09763 0.00041 0.00015 0.00027 0.00040 2.09802 A17 2.09343 -0.00033 -0.00019 -0.00079 -0.00096 2.09247 A18 2.09212 -0.00008 0.00003 0.00052 0.00057 2.09269 A19 1.77239 0.00072 -0.00082 0.01216 0.01092 1.78331 A20 1.78202 0.00125 0.00667 0.00862 0.01531 1.79733 A21 1.92415 -0.00051 -0.00974 0.00091 -0.00878 1.91537 A22 1.96642 -0.00012 -0.00068 -0.00770 -0.00834 1.95808 A23 1.98173 0.00010 0.00122 -0.00305 -0.00165 1.98007 A24 1.89397 -0.00065 -0.00068 0.01851 0.01725 1.91122 A25 1.90122 -0.00006 0.00040 0.00144 0.00178 1.90301 A26 1.91549 0.00013 -0.00235 -0.00621 -0.00833 1.90716 A27 1.79696 0.00067 0.00221 -0.00256 -0.00021 1.79675 A28 1.98453 0.00021 -0.00096 0.00527 0.00411 1.98865 A29 1.95983 0.00069 -0.00244 0.00190 -0.00046 1.95937 A30 1.93506 -0.00130 -0.00039 -0.01146 -0.01196 1.92311 A31 1.87418 -0.00095 0.00678 -0.00724 -0.00036 1.87382 A32 1.86789 0.00134 -0.00583 0.01464 0.00882 1.87671 A33 1.83362 0.00004 0.00324 -0.00303 0.00020 1.83382 A34 2.07860 -0.00015 -0.00368 0.01610 0.01204 2.09064 D1 0.00669 0.00016 0.00158 0.00492 0.00650 0.01319 D2 -3.13170 0.00015 0.00185 0.00361 0.00546 -3.12624 D3 -3.13742 0.00008 0.00077 0.00232 0.00308 -3.13434 D4 0.00736 0.00007 0.00103 0.00101 0.00205 0.00941 D5 -0.00736 0.00006 -0.00286 0.00174 -0.00112 -0.00848 D6 3.13835 -0.00010 -0.00293 -0.00099 -0.00390 3.13444 D7 3.13676 0.00013 -0.00204 0.00435 0.00230 3.13906 D8 -0.00072 -0.00002 -0.00211 0.00162 -0.00049 -0.00121 D9 0.00332 -0.00030 0.00237 -0.00993 -0.00755 -0.00423 D10 3.13991 0.00059 0.01412 0.02356 0.03770 -3.10558 D11 -3.14147 -0.00029 0.00211 -0.00861 -0.00650 3.13521 D12 -0.00489 0.00060 0.01385 0.02488 0.03874 0.03385 D13 -0.01260 0.00023 -0.00503 0.00830 0.00326 -0.00935 D14 3.08945 0.00060 -0.00663 0.02064 0.01402 3.10347 D15 3.13393 -0.00064 -0.01681 -0.02473 -0.04161 3.09232 D16 -0.04720 -0.00028 -0.01840 -0.01240 -0.03085 -0.07805 D17 -1.88760 -0.00013 -0.00846 0.02177 0.01317 -1.87443 D18 0.28425 -0.00024 -0.00750 0.01499 0.00753 0.29178 D19 2.27082 0.00023 -0.00454 0.02171 0.01719 2.28802 D20 1.24901 0.00075 0.00333 0.05504 0.05825 1.30726 D21 -2.86232 0.00064 0.00430 0.04827 0.05260 -2.80971 D22 -0.87574 0.00112 0.00725 0.05498 0.06227 -0.81348 D23 0.01197 -0.00002 0.00378 -0.00165 0.00211 0.01408 D24 -3.14054 0.00010 0.00360 0.00074 0.00432 -3.13622 D25 -3.09019 -0.00041 0.00542 -0.01441 -0.00890 -3.09909 D26 0.04049 -0.00029 0.00524 -0.01201 -0.00669 0.03380 D27 0.67131 0.00047 0.01617 -0.02299 -0.00691 0.66439 D28 2.80380 -0.00009 0.02257 -0.02715 -0.00462 2.79918 D29 -1.43419 -0.00046 0.02482 -0.03727 -0.01242 -1.44661 D30 -2.51005 0.00081 0.01453 -0.01054 0.00392 -2.50614 D31 -0.37756 0.00024 0.02094 -0.01470 0.00621 -0.37135 D32 1.66763 -0.00012 0.02318 -0.02482 -0.00159 1.66604 D33 -0.00202 -0.00014 0.00016 -0.00339 -0.00322 -0.00524 D34 3.13546 0.00002 0.00023 -0.00067 -0.00043 3.13503 D35 -3.13272 -0.00026 0.00033 -0.00578 -0.00542 -3.13814 D36 0.00476 -0.00010 0.00040 -0.00306 -0.00264 0.00212 D37 -0.39098 0.00043 -0.00188 0.01881 0.01710 -0.37389 D38 -2.57014 0.00011 -0.00314 0.01820 0.01513 -2.55501 D39 1.75185 -0.00012 -0.00738 0.01820 0.01094 1.76279 D40 -2.37881 0.00034 0.00664 0.01114 0.01784 -2.36097 D41 1.72522 0.00002 0.00538 0.01052 0.01587 1.74109 D42 -0.23597 -0.00021 0.00114 0.01053 0.01168 -0.22429 D43 -0.49132 -0.00021 -0.00789 0.01971 0.01202 -0.47929 D44 1.38780 0.00134 -0.00405 0.03513 0.03108 1.41888 D45 1.13420 -0.00035 0.00823 -0.05742 -0.04949 1.08471 D46 -1.02143 0.00014 0.01106 -0.05599 -0.04498 -1.06642 D47 -3.04376 -0.00018 0.01047 -0.05367 -0.04336 -3.08712 Item Value Threshold Converged? Maximum Force 0.004504 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.099724 0.001800 NO RMS Displacement 0.020478 0.001200 NO Predicted change in Energy=-3.126497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.724144 3.947920 -0.266190 2 6 0 5.113706 4.018414 -0.158600 3 6 0 5.754971 5.261915 -0.078949 4 6 0 4.995600 6.449381 -0.112553 5 6 0 3.597405 6.366365 -0.237738 6 6 0 2.967822 5.124034 -0.310717 7 1 0 3.229622 2.979786 -0.320991 8 1 0 5.702784 3.102089 -0.138477 9 1 0 3.000512 7.276010 -0.269907 10 1 0 1.883638 5.069145 -0.401434 11 16 0 7.274148 7.897555 -0.841061 12 6 0 7.252550 5.340778 -0.009707 13 1 0 7.610089 5.628289 0.998243 14 1 0 7.758105 4.404751 -0.319028 15 6 0 5.645229 7.774078 0.018179 16 1 0 5.007748 8.592829 -0.363865 17 1 0 5.813203 8.014827 1.090458 18 8 0 7.726806 6.294672 -0.970182 19 8 0 8.118906 8.572658 0.149768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395503 0.000000 3 C 2.426088 1.401378 0.000000 4 C 2.810251 2.434270 1.409912 0.000000 5 C 2.421930 2.796123 2.429015 1.406240 0.000000 6 C 1.399017 2.418750 2.800166 2.430575 1.394663 7 H 1.088503 2.157520 3.412343 3.898746 3.407508 8 H 2.155634 1.089527 2.161276 3.421278 3.885610 9 H 3.405854 3.884573 3.417615 2.165283 1.088472 10 H 2.159375 3.405341 3.889522 3.416549 2.155591 11 S 5.341594 4.492327 3.136130 2.796375 4.028272 12 C 3.802037 2.519021 1.501251 2.516625 3.803145 13 H 4.418483 3.187775 2.176243 2.956960 4.263101 14 H 4.060089 2.677281 2.192011 3.443048 4.600647 15 C 4.290795 3.797207 2.516434 1.481192 2.498146 16 H 4.819995 4.580244 3.425567 2.158164 2.638582 17 H 4.769108 4.245086 2.991559 2.136897 3.064521 18 O 4.692990 3.559257 2.397711 2.866871 4.194469 19 O 6.393368 5.465112 4.074496 3.785783 5.045974 6 7 8 9 10 6 C 0.000000 7 H 2.160196 0.000000 8 H 3.405575 2.482901 0.000000 9 H 2.152611 4.302633 4.974049 0.000000 10 H 1.089357 2.486678 4.303990 2.476885 0.000000 11 S 5.149575 6.388515 5.095027 4.356202 6.103341 12 C 4.300753 4.674947 2.725818 4.678958 5.390032 13 H 4.849566 5.286155 3.363276 5.056816 5.921484 14 H 4.843990 4.747387 2.440055 5.557088 5.912493 15 C 3.781456 5.379167 4.674969 2.706583 4.652129 16 H 4.024507 5.888109 5.539142 2.402464 4.709333 17 H 4.291405 5.832556 5.065319 3.210556 5.132666 18 O 4.945019 5.624463 3.870528 4.877629 5.997333 19 O 6.216004 7.443583 5.987308 5.296732 7.173353 11 12 13 14 15 11 S 0.000000 12 C 2.688629 0.000000 13 H 2.940318 1.107457 0.000000 14 H 3.564606 1.107886 1.803928 0.000000 15 C 1.845784 2.916369 3.070116 3.991280 0.000000 16 H 2.418199 3.967417 4.173250 5.010636 1.105754 17 H 2.424640 3.229956 2.988790 4.336120 1.111736 18 O 1.670571 1.434345 2.081439 1.999196 2.738332 19 O 1.466670 3.349784 3.106142 4.209679 2.602715 16 17 18 19 16 H 0.000000 17 H 1.760085 0.000000 18 O 3.611429 3.296521 0.000000 19 O 3.153336 2.551929 2.568511 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 -3.170808 0.461172 0.072736 2 6 0 -2.058477 1.285862 -0.100569 3 6 0 -0.776896 0.730512 -0.214563 4 6 0 -0.606781 -0.667568 -0.149119 5 6 0 -1.733047 -1.487586 0.042211 6 6 0 -3.005132 -0.925907 0.148985 7 1 0 -4.165214 0.896353 0.154060 8 1 0 -2.187136 2.366836 -0.145414 9 1 0 -1.614195 -2.568032 0.099480 10 1 0 -3.872678 -1.569260 0.290967 11 16 0 2.098766 -0.319486 0.466161 12 6 0 0.425539 1.618358 -0.354691 13 1 0 0.845079 1.595669 -1.379352 14 1 0 0.232655 2.670559 -0.066453 15 6 0 0.730870 -1.281709 -0.314803 16 1 0 0.774165 -2.308139 0.094169 17 1 0 0.972017 -1.390385 -1.394616 18 8 0 1.434434 1.209144 0.579129 19 8 0 3.140996 -0.331724 -0.565696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4228124 0.6875782 0.5660368 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 341.0180646965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001878 -0.000152 -0.000967 Ang= -0.24 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) = -0.788733365126E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 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 -0.000019539 -0.000542164 0.000028177 2 6 0.000382991 0.000107941 0.000114176 3 6 -0.000990007 0.001088962 -0.001237324 4 6 0.000020036 -0.002277246 -0.000153816 5 6 0.000357899 0.000433223 0.000032634 6 6 -0.000571630 -0.000083254 -0.000023067 7 1 0.000043825 -0.000030758 0.000023124 8 1 -0.000029698 -0.000077507 0.000032939 9 1 0.000020857 0.000051152 -0.000021268 10 1 -0.000019367 0.000030072 -0.000028245 11 16 -0.000781026 0.002933602 0.000766112 12 6 0.000437237 0.001627203 0.001142500 13 1 0.000279918 -0.000236660 0.000273499 14 1 0.000076233 -0.000067837 -0.000365000 15 6 0.002622454 0.000689022 -0.000494157 16 1 0.000306975 0.000138749 0.000000410 17 1 -0.000856836 0.000037083 0.000991295 18 8 -0.000512834 -0.003216535 -0.000265380 19 8 -0.000767487 -0.000605050 -0.000816611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216535 RMS 0.000899032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056435 RMS 0.000432055 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 DE= -2.61D-04 DEPred=-3.13D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.0182D+00 5.0648D-01 Trust test= 8.35D-01 RLast= 1.69D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 1 1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00337 0.00693 0.00910 0.01090 0.01224 Eigenvalues --- 0.01918 0.02205 0.02417 0.02514 0.02700 Eigenvalues --- 0.03090 0.03454 0.03959 0.04500 0.04874 Eigenvalues --- 0.06352 0.09117 0.10202 0.10791 0.10949 Eigenvalues --- 0.11075 0.11082 0.11442 0.12323 0.12662 Eigenvalues --- 0.14892 0.15466 0.15738 0.16547 0.17321 Eigenvalues --- 0.19629 0.21111 0.23675 0.25831 0.26027 Eigenvalues --- 0.27110 0.27470 0.28539 0.29258 0.30184 Eigenvalues --- 0.32157 0.37538 0.44993 0.45327 0.48048 Eigenvalues --- 0.51263 0.53606 0.58270 0.59047 0.62561 Eigenvalues --- 0.70409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.05679177D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88160 0.11840 Iteration 1 RMS(Cart)= 0.01954287 RMS(Int)= 0.00021369 Iteration 2 RMS(Cart)= 0.00026263 RMS(Int)= 0.00005410 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00020 0.00015 0.00040 0.00056 2.63768 R2 2.64376 0.00043 0.00039 0.00119 0.00160 2.64536 R3 2.05697 0.00001 -0.00009 -0.00005 -0.00014 2.05684 R4 2.64822 0.00007 0.00007 -0.00033 -0.00027 2.64795 R5 2.05891 0.00005 -0.00004 0.00008 0.00003 2.05894 R6 2.66435 -0.00134 -0.00090 -0.00253 -0.00348 2.66087 R7 2.83695 0.00012 -0.00037 0.00116 0.00080 2.83776 R8 2.65741 -0.00001 -0.00019 -0.00029 -0.00049 2.65692 R9 2.79905 0.00135 -0.00019 0.00266 0.00242 2.80147 R10 2.63553 0.00055 0.00014 0.00084 0.00099 2.63652 R11 2.05691 0.00003 -0.00005 -0.00006 -0.00011 2.05680 R12 2.05859 0.00002 -0.00009 -0.00002 -0.00012 2.05847 R13 3.48803 -0.00111 0.00357 -0.00878 -0.00519 3.48284 R14 3.15692 0.00206 -0.00054 0.00917 0.00867 3.16559 R15 2.77160 -0.00127 -0.00053 -0.00135 -0.00188 2.76973 R16 2.09279 0.00028 -0.00005 -0.00051 -0.00056 2.09223 R17 2.09360 0.00019 0.00041 0.00071 0.00112 2.09472 R18 2.71052 -0.00087 -0.00096 0.00043 -0.00054 2.70998 R19 2.08957 -0.00007 -0.00024 0.00085 0.00061 2.09019 R20 2.10088 0.00083 -0.00030 0.00168 0.00138 2.10226 A1 2.09243 -0.00027 0.00006 -0.00020 -0.00014 2.09229 A2 2.09577 0.00008 -0.00012 0.00009 -0.00004 2.09573 A3 2.09497 0.00019 0.00006 0.00011 0.00017 2.09515 A4 2.10001 0.00006 -0.00024 -0.00102 -0.00130 2.09871 A5 2.09129 -0.00010 -0.00011 0.00053 0.00045 2.09174 A6 2.09188 0.00004 0.00035 0.00048 0.00085 2.09273 A7 2.09385 0.00029 0.00001 0.00144 0.00146 2.09532 A8 2.10100 -0.00034 0.00052 0.00397 0.00465 2.10565 A9 2.08763 0.00006 -0.00045 -0.00587 -0.00642 2.08121 A10 2.08050 0.00012 0.00064 0.00043 0.00108 2.08158 A11 2.11171 0.00002 -0.00132 -0.00455 -0.00606 2.10565 A12 2.09062 -0.00014 0.00065 0.00407 0.00489 2.09551 A13 2.10144 0.00005 -0.00042 -0.00083 -0.00130 2.10014 A14 2.09270 -0.00007 0.00020 0.00033 0.00055 2.09326 A15 2.08901 0.00002 0.00022 0.00050 0.00074 2.08975 A16 2.09802 -0.00025 -0.00005 0.00008 0.00003 2.09805 A17 2.09247 0.00016 0.00011 -0.00005 0.00007 2.09254 A18 2.09269 0.00009 -0.00007 -0.00003 -0.00010 2.09259 A19 1.78331 -0.00054 -0.00129 -0.00583 -0.00725 1.77606 A20 1.79733 0.00016 -0.00181 0.00322 0.00136 1.79870 A21 1.91537 -0.00006 0.00104 -0.00707 -0.00595 1.90942 A22 1.95808 0.00057 0.00099 0.00619 0.00721 1.96529 A23 1.98007 -0.00026 0.00020 -0.00298 -0.00278 1.97729 A24 1.91122 -0.00043 -0.00204 -0.00816 -0.01031 1.90090 A25 1.90301 -0.00008 -0.00021 -0.00062 -0.00084 1.90217 A26 1.90716 0.00043 0.00099 0.00615 0.00714 1.91430 A27 1.79675 -0.00027 0.00003 -0.00088 -0.00081 1.79594 A28 1.98865 -0.00003 -0.00049 -0.00530 -0.00599 1.98266 A29 1.95937 0.00018 0.00005 0.00184 0.00198 1.96135 A30 1.92311 -0.00049 0.00142 -0.00384 -0.00239 1.92071 A31 1.87382 -0.00053 0.00004 -0.00023 -0.00014 1.87368 A32 1.87671 0.00107 -0.00104 0.01161 0.01064 1.88735 A33 1.83382 -0.00016 -0.00002 -0.00344 -0.00349 1.83034 A34 2.09064 -0.00003 -0.00143 -0.00768 -0.00925 2.08139 D1 0.01319 -0.00001 -0.00077 0.00246 0.00170 0.01490 D2 -3.12624 -0.00003 -0.00065 0.00273 0.00209 -3.12415 D3 -3.13434 0.00000 -0.00036 0.00131 0.00096 -3.13339 D4 0.00941 -0.00002 -0.00024 0.00158 0.00134 0.01075 D5 -0.00848 -0.00003 0.00013 -0.00572 -0.00558 -0.01405 D6 3.13444 -0.00001 0.00046 -0.00569 -0.00523 3.12922 D7 3.13906 -0.00004 -0.00027 -0.00457 -0.00483 3.13423 D8 -0.00121 -0.00002 0.00006 -0.00454 -0.00448 -0.00569 D9 -0.00423 0.00006 0.00089 0.00601 0.00688 0.00265 D10 -3.10558 -0.00009 -0.00446 0.01959 0.01514 -3.09043 D11 3.13521 0.00008 0.00077 0.00575 0.00650 -3.14148 D12 0.03385 -0.00007 -0.00459 0.01932 0.01476 0.04862 D13 -0.00935 -0.00007 -0.00039 -0.01116 -0.01153 -0.02087 D14 3.10347 -0.00013 -0.00166 -0.01321 -0.01483 3.08864 D15 3.09232 0.00007 0.00493 -0.02440 -0.01942 3.07290 D16 -0.07805 0.00001 0.00365 -0.02646 -0.02273 -0.10078 D17 -1.87443 0.00018 -0.00156 -0.01218 -0.01373 -1.88816 D18 0.29178 0.00032 -0.00089 -0.01040 -0.01127 0.28051 D19 2.28802 -0.00044 -0.00204 -0.01843 -0.02037 2.26765 D20 1.30726 0.00002 -0.00690 0.00118 -0.00571 1.30155 D21 -2.80971 0.00016 -0.00623 0.00296 -0.00326 -2.81297 D22 -0.81348 -0.00060 -0.00737 -0.00507 -0.01235 -0.82582 D23 0.01408 0.00003 -0.00025 0.00795 0.00769 0.02177 D24 -3.13622 0.00002 -0.00051 0.00724 0.00673 -3.12949 D25 -3.09909 0.00008 0.00105 0.01012 0.01116 -3.08794 D26 0.03380 0.00007 0.00079 0.00942 0.01020 0.04399 D27 0.66439 0.00062 0.00082 0.03899 0.03982 0.70421 D28 2.79918 0.00003 0.00055 0.03608 0.03662 2.83580 D29 -1.44661 -0.00038 0.00147 0.03046 0.03196 -1.41465 D30 -2.50614 0.00057 -0.00046 0.03687 0.03642 -2.46972 D31 -0.37135 -0.00002 -0.00074 0.03395 0.03322 -0.33813 D32 1.66604 -0.00043 0.00019 0.02834 0.02857 1.69461 D33 -0.00524 0.00002 0.00038 0.00046 0.00084 -0.00440 D34 3.13503 0.00000 0.00005 0.00043 0.00048 3.13551 D35 -3.13814 0.00003 0.00064 0.00117 0.00180 -3.13635 D36 0.00212 0.00001 0.00031 0.00113 0.00144 0.00356 D37 -0.37389 -0.00034 -0.00202 -0.01716 -0.01911 -0.39299 D38 -2.55501 -0.00015 -0.00179 -0.01570 -0.01744 -2.57246 D39 1.76279 -0.00022 -0.00130 -0.01710 -0.01839 1.74440 D40 -2.36097 -0.00014 -0.00211 -0.00859 -0.01064 -2.37161 D41 1.74109 0.00005 -0.00188 -0.00713 -0.00897 1.73212 D42 -0.22429 -0.00001 -0.00138 -0.00853 -0.00992 -0.23421 D43 -0.47929 -0.00024 -0.00142 -0.01121 -0.01256 -0.49186 D44 1.41888 -0.00032 -0.00368 -0.01271 -0.01632 1.40256 D45 1.08471 0.00070 0.00586 0.02507 0.03089 1.11561 D46 -1.06642 0.00000 0.00533 0.01865 0.02401 -1.04240 D47 -3.08712 0.00004 0.00513 0.01719 0.02234 -3.06479 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.093665 0.001800 NO RMS Displacement 0.019615 0.001200 NO Predicted change in Energy=-7.197315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.724246 3.947112 -0.265513 2 6 0 5.113194 4.017799 -0.146816 3 6 0 5.752629 5.262264 -0.070103 4 6 0 4.994544 6.448194 -0.109341 5 6 0 3.598116 6.366927 -0.251335 6 6 0 2.968712 5.124023 -0.326096 7 1 0 3.229770 2.978863 -0.317184 8 1 0 5.702138 3.101662 -0.116126 9 1 0 3.002674 7.277008 -0.294292 10 1 0 1.885805 5.069209 -0.430365 11 16 0 7.257626 7.899029 -0.854729 12 6 0 7.250420 5.350704 -0.008195 13 1 0 7.617858 5.653502 0.991359 14 1 0 7.757713 4.412434 -0.309901 15 6 0 5.650418 7.769503 0.037962 16 1 0 5.009559 8.599336 -0.314300 17 1 0 5.833225 7.986741 1.113589 18 8 0 7.701746 6.289794 -0.993556 19 8 0 8.126593 8.561396 0.122190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395801 0.000000 3 C 2.425314 1.401234 0.000000 4 C 2.809530 2.433578 1.408070 0.000000 5 C 2.423142 2.797282 2.427972 1.405979 0.000000 6 C 1.399865 2.419643 2.799078 2.429899 1.395188 7 H 1.088431 2.157707 3.411714 3.897934 3.408664 8 H 2.156190 1.089543 2.161682 3.420528 3.886791 9 H 3.407301 3.885676 3.416387 2.165337 1.088413 10 H 2.160126 3.406156 3.888365 3.415979 2.155953 11 S 5.333816 4.490398 3.135790 2.789635 4.012908 12 C 3.803969 2.522615 1.501676 2.510715 3.798835 13 H 4.433024 3.200673 2.181478 2.953786 4.267503 14 H 4.060462 2.678772 2.190908 3.437971 4.596272 15 C 4.291027 3.794474 2.511647 1.482473 2.502569 16 H 4.826759 4.585768 3.427511 2.160936 2.641928 17 H 4.761126 4.226058 2.971598 2.136837 3.079371 18 O 4.673190 3.546763 2.389066 2.852344 4.170925 19 O 6.389256 5.458683 4.069024 3.785362 5.046020 6 7 8 9 10 6 C 0.000000 7 H 2.161005 0.000000 8 H 3.406706 2.483567 0.000000 9 H 2.153488 4.304201 4.975174 0.000000 10 H 1.089295 2.487689 4.305158 2.477960 0.000000 11 S 5.135650 6.381270 5.097039 4.336544 6.086413 12 C 4.299473 4.678325 2.732584 4.672884 5.388558 13 H 4.861131 5.302951 3.377631 5.058516 5.934570 14 H 4.841607 4.749468 2.445621 5.551254 5.909752 15 C 3.784528 5.379210 4.670670 2.713575 4.656525 16 H 4.030260 5.895538 5.544669 2.403443 4.715199 17 H 4.298056 5.822708 5.039184 3.240041 5.145669 18 O 4.919973 5.605204 3.864260 4.852302 5.969269 19 O 6.214519 7.438858 5.978585 5.298836 7.172735 11 12 13 14 15 11 S 0.000000 12 C 2.685262 0.000000 13 H 2.929197 1.107160 0.000000 14 H 3.564164 1.108478 1.803631 0.000000 15 C 1.843039 2.900470 3.042572 3.978896 0.000000 16 H 2.415843 3.958379 4.145588 5.008245 1.106079 17 H 2.431232 3.196175 2.940044 4.301819 1.112468 18 O 1.675157 1.434058 2.086095 1.998749 2.731577 19 O 1.465676 3.330650 3.077356 4.187680 2.601083 16 17 18 19 16 H 0.000000 17 H 1.758569 0.000000 18 O 3.611543 3.288018 0.000000 19 O 3.147676 2.563716 2.566235 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 -3.168079 0.460125 0.075115 2 6 0 -2.057792 1.285813 -0.108634 3 6 0 -0.776565 0.730394 -0.224491 4 6 0 -0.604611 -0.665604 -0.159034 5 6 0 -1.726443 -1.487331 0.048414 6 6 0 -2.999028 -0.926786 0.161843 7 1 0 -4.162920 0.894003 0.157111 8 1 0 -2.188086 2.366330 -0.159732 9 1 0 -1.604509 -2.567016 0.112115 10 1 0 -3.864006 -1.570493 0.316817 11 16 0 2.092383 -0.328461 0.469153 12 6 0 0.431190 1.612932 -0.356717 13 1 0 0.866194 1.589184 -1.374564 14 1 0 0.237451 2.666508 -0.071820 15 6 0 0.735290 -1.271535 -0.346753 16 1 0 0.783783 -2.310835 0.028632 17 1 0 0.970509 -1.348459 -1.431345 18 8 0 1.416490 1.198745 0.599397 19 8 0 3.143471 -0.310232 -0.552163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4271796 0.6890450 0.5682549 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 341.2139492422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002245 0.000464 -0.000466 Ang= -0.27 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) = -0.789434569544E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9977 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 -0.000049759 0.000100930 0.000032203 2 6 0.000038131 0.000004098 0.000023342 3 6 -0.000066531 -0.000238473 -0.000678047 4 6 -0.000681901 -0.000326224 0.000110669 5 6 0.000043415 0.000098910 0.000207057 6 6 0.000015844 -0.000174448 -0.000006326 7 1 0.000018359 0.000010789 -0.000012161 8 1 -0.000036179 0.000002744 -0.000023846 9 1 0.000014887 -0.000005836 0.000011933 10 1 0.000021633 0.000005410 0.000007303 11 16 -0.000430797 0.001194249 0.000419542 12 6 0.000364756 0.000090854 0.000298750 13 1 0.000057811 -0.000001287 -0.000004331 14 1 0.000118923 0.000015456 -0.000112543 15 6 0.000707233 0.000766744 -0.000578225 16 1 0.000207530 -0.000057754 0.000040087 17 1 -0.000376034 -0.000045632 0.000411513 18 8 0.000095576 -0.001609051 0.000131026 19 8 -0.000062899 0.000168518 -0.000277945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609051 RMS 0.000369118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424485 RMS 0.000199130 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 DE= -7.01D-05 DEPred=-7.20D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.0182D+00 3.6666D-01 Trust test= 9.74D-01 RLast= 1.22D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 1 1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00396 0.00707 0.01084 0.01095 0.01231 Eigenvalues --- 0.01934 0.02244 0.02413 0.02516 0.02700 Eigenvalues --- 0.03093 0.03480 0.03957 0.04471 0.04870 Eigenvalues --- 0.06127 0.09124 0.10078 0.10765 0.10949 Eigenvalues --- 0.11005 0.11087 0.11340 0.11447 0.12327 Eigenvalues --- 0.14892 0.15459 0.15723 0.16395 0.17167 Eigenvalues --- 0.19469 0.21250 0.23526 0.25835 0.26018 Eigenvalues --- 0.27108 0.27470 0.28545 0.29253 0.29665 Eigenvalues --- 0.32012 0.35459 0.44949 0.45536 0.48019 Eigenvalues --- 0.51131 0.53468 0.58245 0.59047 0.61663 Eigenvalues --- 0.70085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-8.30621792D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96259 0.03440 0.00301 Iteration 1 RMS(Cart)= 0.00451573 RMS(Int)= 0.00001023 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63768 -0.00001 -0.00002 0.00017 0.00015 2.63784 R2 2.64536 -0.00010 -0.00005 -0.00052 -0.00057 2.64480 R3 2.05684 -0.00002 0.00000 0.00005 0.00005 2.05689 R4 2.64795 -0.00003 0.00001 -0.00038 -0.00037 2.64758 R5 2.05894 -0.00002 0.00000 0.00001 0.00001 2.05895 R6 2.66087 0.00041 0.00011 0.00059 0.00069 2.66156 R7 2.83776 0.00033 -0.00004 0.00068 0.00064 2.83839 R8 2.65692 -0.00008 0.00001 -0.00041 -0.00039 2.65652 R9 2.80147 0.00072 -0.00010 0.00188 0.00179 2.80325 R10 2.63652 0.00007 -0.00003 0.00044 0.00040 2.63693 R11 2.05680 -0.00001 0.00000 0.00000 0.00000 2.05681 R12 2.05847 -0.00002 0.00000 0.00000 0.00000 2.05847 R13 3.48284 -0.00020 0.00028 -0.00150 -0.00122 3.48162 R14 3.16559 0.00142 -0.00034 0.00352 0.00318 3.16877 R15 2.76973 -0.00015 0.00006 -0.00087 -0.00081 2.76891 R16 2.09223 0.00001 0.00002 -0.00011 -0.00009 2.09214 R17 2.09472 0.00007 -0.00003 0.00035 0.00031 2.09503 R18 2.70998 -0.00034 0.00000 -0.00133 -0.00134 2.70864 R19 2.09019 -0.00018 -0.00003 -0.00026 -0.00029 2.08990 R20 2.10226 0.00033 -0.00006 0.00083 0.00077 2.10303 A1 2.09229 0.00006 0.00001 0.00007 0.00008 2.09236 A2 2.09573 -0.00004 0.00000 -0.00023 -0.00023 2.09550 A3 2.09515 -0.00002 0.00000 0.00016 0.00016 2.09530 A4 2.09871 0.00001 0.00004 0.00009 0.00013 2.09884 A5 2.09174 -0.00003 -0.00002 -0.00033 -0.00035 2.09139 A6 2.09273 0.00003 -0.00002 0.00025 0.00022 2.09296 A7 2.09532 -0.00007 -0.00005 -0.00009 -0.00014 2.09518 A8 2.10565 -0.00002 -0.00016 -0.00012 -0.00028 2.10537 A9 2.08121 0.00009 0.00023 0.00032 0.00055 2.08177 A10 2.08158 -0.00002 -0.00002 -0.00002 -0.00005 2.08153 A11 2.10565 0.00007 0.00019 0.00045 0.00064 2.10629 A12 2.09551 -0.00005 -0.00017 -0.00040 -0.00056 2.09495 A13 2.10014 -0.00002 0.00004 0.00004 0.00007 2.10021 A14 2.09326 0.00000 -0.00002 0.00004 0.00002 2.09328 A15 2.08975 0.00002 -0.00002 -0.00006 -0.00009 2.08967 A16 2.09805 0.00003 0.00000 -0.00002 -0.00003 2.09803 A17 2.09254 -0.00001 0.00000 0.00019 0.00019 2.09272 A18 2.09259 -0.00002 0.00000 -0.00016 -0.00016 2.09243 A19 1.77606 -0.00011 0.00024 0.00059 0.00083 1.77689 A20 1.79870 0.00023 -0.00010 0.00013 0.00003 1.79873 A21 1.90942 0.00010 0.00025 0.00295 0.00320 1.91262 A22 1.96529 0.00013 -0.00024 -0.00004 -0.00029 1.96500 A23 1.97729 0.00012 0.00011 -0.00002 0.00009 1.97738 A24 1.90090 -0.00026 0.00033 -0.00013 0.00020 1.90111 A25 1.90217 -0.00004 0.00003 0.00030 0.00033 1.90250 A26 1.91430 0.00008 -0.00024 0.00106 0.00082 1.91512 A27 1.79594 -0.00005 0.00003 -0.00122 -0.00119 1.79475 A28 1.98266 -0.00007 0.00021 0.00056 0.00077 1.98343 A29 1.96135 0.00004 -0.00007 0.00001 -0.00006 1.96129 A30 1.92071 -0.00019 0.00013 -0.00202 -0.00190 1.91881 A31 1.87368 -0.00005 0.00001 -0.00266 -0.00266 1.87103 A32 1.88735 0.00034 -0.00042 0.00487 0.00445 1.89180 A33 1.83034 -0.00006 0.00013 -0.00065 -0.00052 1.82982 A34 2.08139 0.00019 0.00031 0.00050 0.00082 2.08221 D1 0.01490 0.00000 -0.00008 -0.00040 -0.00048 0.01441 D2 -3.12415 -0.00002 -0.00009 -0.00085 -0.00095 -3.12510 D3 -3.13339 0.00000 -0.00005 -0.00013 -0.00017 -3.13356 D4 0.01075 -0.00002 -0.00006 -0.00058 -0.00064 0.01011 D5 -0.01405 0.00001 0.00021 0.00141 0.00162 -0.01243 D6 3.12922 0.00000 0.00021 0.00110 0.00131 3.13053 D7 3.13423 0.00001 0.00017 0.00114 0.00131 3.13554 D8 -0.00569 0.00000 0.00017 0.00083 0.00100 -0.00469 D9 0.00265 -0.00002 -0.00023 -0.00189 -0.00213 0.00053 D10 -3.09043 -0.00009 -0.00068 -0.00480 -0.00548 -3.09592 D11 -3.14148 0.00000 -0.00022 -0.00144 -0.00166 3.14004 D12 0.04862 -0.00008 -0.00067 -0.00435 -0.00502 0.04360 D13 -0.02087 0.00003 0.00042 0.00315 0.00357 -0.01730 D14 3.08864 0.00006 0.00051 0.00411 0.00462 3.09326 D15 3.07290 0.00010 0.00085 0.00601 0.00686 3.07976 D16 -0.10078 0.00014 0.00094 0.00696 0.00791 -0.09287 D17 -1.88816 -0.00001 0.00047 0.00023 0.00070 -1.88746 D18 0.28051 0.00015 0.00040 0.00058 0.00098 0.28149 D19 2.26765 -0.00001 0.00071 -0.00100 -0.00030 2.26736 D20 1.30155 -0.00008 0.00004 -0.00265 -0.00261 1.29894 D21 -2.81297 0.00007 -0.00004 -0.00229 -0.00233 -2.81529 D22 -0.82582 -0.00009 0.00027 -0.00388 -0.00361 -0.82943 D23 0.02177 -0.00002 -0.00029 -0.00215 -0.00244 0.01932 D24 -3.12949 0.00000 -0.00026 -0.00134 -0.00160 -3.13109 D25 -3.08794 -0.00006 -0.00039 -0.00311 -0.00350 -3.09144 D26 0.04399 -0.00004 -0.00036 -0.00230 -0.00266 0.04134 D27 0.70421 -0.00003 -0.00147 -0.00464 -0.00610 0.69811 D28 2.83580 -0.00012 -0.00136 -0.00774 -0.00910 2.82670 D29 -1.41465 -0.00029 -0.00116 -0.00984 -0.01100 -1.42565 D30 -2.46972 0.00001 -0.00137 -0.00367 -0.00504 -2.47476 D31 -0.33813 -0.00008 -0.00126 -0.00678 -0.00804 -0.34617 D32 1.69461 -0.00025 -0.00106 -0.00888 -0.00994 1.68467 D33 -0.00440 0.00000 -0.00002 -0.00012 -0.00015 -0.00455 D34 3.13551 0.00000 -0.00002 0.00018 0.00017 3.13568 D35 -3.13635 -0.00002 -0.00005 -0.00094 -0.00099 -3.13734 D36 0.00356 -0.00001 -0.00005 -0.00063 -0.00068 0.00289 D37 -0.39299 -0.00004 0.00066 -0.00056 0.00010 -0.39289 D38 -2.57246 -0.00001 0.00061 0.00104 0.00164 -2.57081 D39 1.74440 -0.00008 0.00066 0.00077 0.00143 1.74583 D40 -2.37161 -0.00019 0.00034 -0.00399 -0.00365 -2.37525 D41 1.73212 -0.00016 0.00029 -0.00239 -0.00210 1.73001 D42 -0.23421 -0.00023 0.00034 -0.00266 -0.00232 -0.23653 D43 -0.49186 -0.00009 0.00043 0.00324 0.00367 -0.48818 D44 1.40256 0.00016 0.00052 0.00465 0.00517 1.40772 D45 1.11561 0.00004 -0.00101 -0.00209 -0.00310 1.11251 D46 -1.04240 0.00000 -0.00076 -0.00265 -0.00341 -1.04581 D47 -3.06479 0.00003 -0.00071 -0.00283 -0.00353 -3.06832 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.017800 0.001800 NO RMS Displacement 0.004516 0.001200 NO Predicted change in Energy=-1.170650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.724085 3.947210 -0.267646 2 6 0 5.113325 4.017541 -0.151223 3 6 0 5.752986 5.261515 -0.072002 4 6 0 4.994848 6.447918 -0.108999 5 6 0 3.598206 6.366899 -0.246912 6 6 0 2.968482 5.123986 -0.322833 7 1 0 3.229729 2.978985 -0.321418 8 1 0 5.701956 3.101092 -0.123869 9 1 0 3.002626 7.277039 -0.286608 10 1 0 1.885270 5.069597 -0.424088 11 16 0 7.259484 7.897956 -0.854511 12 6 0 7.250979 5.348860 -0.005448 13 1 0 7.615287 5.650252 0.995619 14 1 0 7.758701 4.410577 -0.307004 15 6 0 5.651169 7.770415 0.035134 16 1 0 5.012312 8.598761 -0.323719 17 1 0 5.826814 7.991643 1.111563 18 8 0 7.706085 6.287261 -0.988696 19 8 0 8.124643 8.567992 0.119910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395882 0.000000 3 C 2.425307 1.401041 0.000000 4 C 2.809545 2.433629 1.408437 0.000000 5 C 2.423049 2.797181 2.428074 1.405771 0.000000 6 C 1.399565 2.419509 2.799160 2.429954 1.395402 7 H 1.088457 2.157660 3.411594 3.897982 3.408707 8 H 2.156052 1.089547 2.161648 3.420741 3.886694 9 H 3.407143 3.885577 3.416559 2.165164 1.088415 10 H 2.159969 3.406115 3.888448 3.415923 2.156046 11 S 5.334028 4.489793 3.135710 2.790516 4.014756 12 C 3.804255 2.522544 1.502013 2.511729 3.799666 13 H 4.431438 3.200126 2.181535 2.953499 4.265490 14 H 4.061328 2.678948 2.191395 3.439310 4.597882 15 C 4.292111 3.795796 2.513249 1.483418 2.502811 16 H 4.826965 4.585579 3.427706 2.161604 2.643256 17 H 4.762470 4.230506 2.976554 2.136592 3.074401 18 O 4.674620 3.546180 2.388949 2.854905 4.175075 19 O 6.392709 5.463347 4.073620 3.787180 5.046583 6 7 8 9 10 6 C 0.000000 7 H 2.160852 0.000000 8 H 3.406401 2.483111 0.000000 9 H 2.153628 4.304191 4.975078 0.000000 10 H 1.089293 2.487724 4.304908 2.477940 0.000000 11 S 5.137148 6.381175 5.096041 4.339228 6.088273 12 C 4.300126 4.678311 2.732390 4.673910 5.389257 13 H 4.858813 5.301261 3.378210 5.056401 5.931764 14 H 4.843078 4.749868 2.445095 5.553132 5.911448 15 C 3.785305 5.380362 4.672305 2.713248 4.656962 16 H 4.031290 5.895717 5.544358 2.405652 4.716298 17 H 4.295464 5.824519 5.045727 3.231344 5.141241 18 O 4.923562 5.606042 3.862141 4.857481 5.973557 19 O 6.216365 7.442577 5.984634 5.297818 7.173875 11 12 13 14 15 11 S 0.000000 12 C 2.686796 0.000000 13 H 2.932875 1.107110 0.000000 14 H 3.565221 1.108644 1.803937 0.000000 15 C 1.842393 2.902580 3.045552 3.980862 0.000000 16 H 2.413017 3.959139 4.148474 5.008375 1.105925 17 H 2.434496 3.203164 2.948591 4.309124 1.112877 18 O 1.676842 1.433351 2.086033 1.997352 2.733250 19 O 1.465246 3.337936 3.088611 4.195268 2.600268 16 17 18 19 16 H 0.000000 17 H 1.758420 0.000000 18 O 3.611321 3.293579 0.000000 19 O 3.143940 2.568184 2.570201 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 -3.168627 0.458976 0.077173 2 6 0 -2.058445 1.285259 -0.105148 3 6 0 -0.777336 0.730483 -0.223033 4 6 0 -0.604891 -0.665866 -0.158486 5 6 0 -1.726700 -1.488079 0.045723 6 6 0 -2.999614 -0.927886 0.159836 7 1 0 -4.163371 0.892815 0.160881 8 1 0 -2.189292 2.365820 -0.153927 9 1 0 -1.604719 -2.567889 0.107201 10 1 0 -3.864528 -1.572238 0.312458 11 16 0 2.092745 -0.325899 0.469335 12 6 0 0.429482 1.614030 -0.360791 13 1 0 0.861086 1.588464 -1.379985 14 1 0 0.235827 2.668113 -0.077065 15 6 0 0.736371 -1.272223 -0.342537 16 1 0 0.785981 -2.308569 0.040340 17 1 0 0.968558 -1.357783 -1.427554 18 8 0 1.417300 1.203866 0.593398 19 8 0 3.145839 -0.316681 -0.549416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255054 0.6887717 0.5677455 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 341.1535907197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000682 -0.000021 -0.000093 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789594116532E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9977 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 -0.000045460 -0.000024657 0.000017892 2 6 0.000068816 -0.000026573 0.000075741 3 6 -0.000049068 0.000056977 -0.000431602 4 6 -0.000230190 -0.000116097 0.000025202 5 6 0.000027502 0.000065007 0.000097003 6 6 -0.000031566 0.000007587 -0.000008707 7 1 0.000012475 0.000012509 -0.000008446 8 1 -0.000014277 0.000006872 -0.000017061 9 1 0.000004479 -0.000010465 0.000020045 10 1 0.000017461 0.000009351 0.000008896 11 16 -0.000440702 0.000595102 0.000227210 12 6 0.000126770 0.000008825 0.000168961 13 1 0.000035379 0.000007059 -0.000014772 14 1 0.000053503 -0.000024508 -0.000005759 15 6 0.000311650 0.000090641 -0.000336855 16 1 0.000009932 -0.000020277 0.000064751 17 1 -0.000134626 -0.000044801 0.000090790 18 8 0.000097364 -0.000669457 0.000133124 19 8 0.000180559 0.000076903 -0.000106412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669457 RMS 0.000173583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629828 RMS 0.000090364 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 DE= -1.60D-05 DEPred=-1.17D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 2.0182D+00 8.8446D-02 Trust test= 1.36D+00 RLast= 2.95D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 0 1 1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00399 0.00708 0.00932 0.01090 0.01225 Eigenvalues --- 0.01929 0.02195 0.02421 0.02514 0.02701 Eigenvalues --- 0.03092 0.03633 0.03956 0.04367 0.04880 Eigenvalues --- 0.06200 0.09057 0.09614 0.10448 0.10840 Eigenvalues --- 0.10949 0.11087 0.11116 0.11448 0.12520 Eigenvalues --- 0.14893 0.15458 0.15712 0.16234 0.17095 Eigenvalues --- 0.19053 0.20051 0.23381 0.25832 0.26032 Eigenvalues --- 0.27104 0.27470 0.28558 0.29055 0.29327 Eigenvalues --- 0.31586 0.33433 0.44986 0.45604 0.47975 Eigenvalues --- 0.51578 0.53467 0.58393 0.59106 0.62060 Eigenvalues --- 0.70083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.34148279D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58144 -0.54560 -0.04177 0.00594 Iteration 1 RMS(Cart)= 0.00305255 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63784 0.00006 0.00012 0.00009 0.00021 2.63805 R2 2.64480 0.00003 -0.00025 0.00018 -0.00007 2.64472 R3 2.05689 -0.00002 0.00002 -0.00005 -0.00003 2.05685 R4 2.64758 0.00001 -0.00022 0.00008 -0.00014 2.64744 R5 2.05895 -0.00001 0.00000 -0.00005 -0.00004 2.05890 R6 2.66156 0.00007 0.00023 -0.00030 -0.00007 2.66149 R7 2.83839 0.00015 0.00038 0.00019 0.00057 2.83896 R8 2.65652 -0.00006 -0.00026 -0.00002 -0.00028 2.65624 R9 2.80325 0.00012 0.00112 -0.00016 0.00095 2.80421 R10 2.63693 0.00000 0.00028 -0.00006 0.00021 2.63714 R11 2.05681 -0.00001 0.00000 -0.00004 -0.00005 2.05676 R12 2.05847 -0.00002 -0.00001 -0.00005 -0.00006 2.05840 R13 3.48162 -0.00014 -0.00072 -0.00056 -0.00127 3.48035 R14 3.16877 0.00063 0.00213 0.00166 0.00380 3.17257 R15 2.76891 0.00007 -0.00057 0.00017 -0.00040 2.76851 R16 2.09214 0.00000 -0.00008 -0.00001 -0.00009 2.09204 R17 2.09503 0.00005 0.00024 0.00002 0.00027 2.09530 R18 2.70864 -0.00015 -0.00084 -0.00003 -0.00088 2.70776 R19 2.08990 -0.00004 -0.00016 0.00007 -0.00009 2.08981 R20 2.10303 0.00006 0.00048 -0.00009 0.00040 2.10343 A1 2.09236 0.00001 0.00004 0.00005 0.00009 2.09246 A2 2.09550 -0.00001 -0.00014 0.00000 -0.00014 2.09536 A3 2.09530 0.00000 0.00010 -0.00005 0.00005 2.09535 A4 2.09884 -0.00001 0.00002 -0.00007 -0.00005 2.09878 A5 2.09139 0.00000 -0.00019 0.00006 -0.00013 2.09126 A6 2.09296 0.00002 0.00018 0.00001 0.00018 2.09314 A7 2.09518 -0.00004 -0.00003 -0.00011 -0.00014 2.09504 A8 2.10537 -0.00002 0.00003 0.00015 0.00019 2.10556 A9 2.08177 0.00006 0.00007 0.00003 0.00009 2.08185 A10 2.08153 0.00006 0.00004 0.00033 0.00038 2.08191 A11 2.10629 0.00001 0.00009 -0.00037 -0.00029 2.10600 A12 2.09495 -0.00006 -0.00012 0.00000 -0.00010 2.09484 A13 2.10021 -0.00001 -0.00003 -0.00017 -0.00019 2.10002 A14 2.09328 0.00001 0.00004 0.00013 0.00018 2.09345 A15 2.08967 0.00001 -0.00001 0.00003 0.00002 2.08968 A16 2.09803 0.00000 -0.00002 -0.00003 -0.00004 2.09799 A17 2.09272 0.00001 0.00012 0.00001 0.00012 2.09285 A18 2.09243 -0.00001 -0.00010 0.00002 -0.00008 2.09235 A19 1.77689 -0.00012 0.00016 -0.00009 0.00006 1.77696 A20 1.79873 0.00032 -0.00002 0.00156 0.00153 1.80027 A21 1.91262 -0.00005 0.00170 -0.00200 -0.00029 1.91233 A22 1.96500 0.00008 0.00014 -0.00028 -0.00013 1.96487 A23 1.97738 0.00005 -0.00004 0.00039 0.00035 1.97773 A24 1.90111 -0.00015 -0.00035 0.00002 -0.00034 1.90077 A25 1.90250 -0.00003 0.00015 -0.00029 -0.00014 1.90236 A26 1.91512 0.00002 0.00078 0.00009 0.00088 1.91600 A27 1.79475 0.00002 -0.00072 0.00009 -0.00062 1.79413 A28 1.98343 0.00006 0.00021 0.00002 0.00022 1.98365 A29 1.96129 -0.00004 0.00004 -0.00021 -0.00017 1.96112 A30 1.91881 -0.00010 -0.00112 -0.00065 -0.00177 1.91704 A31 1.87103 0.00001 -0.00155 0.00119 -0.00036 1.87067 A32 1.89180 0.00010 0.00292 -0.00006 0.00286 1.89466 A33 1.82982 -0.00002 -0.00043 -0.00027 -0.00070 1.82912 A34 2.08221 0.00008 0.00007 -0.00005 0.00001 2.08222 D1 0.01441 -0.00001 -0.00026 -0.00047 -0.00073 0.01368 D2 -3.12510 -0.00002 -0.00051 -0.00028 -0.00079 -3.12589 D3 -3.13356 0.00000 -0.00008 -0.00031 -0.00039 -3.13395 D4 0.01011 -0.00001 -0.00033 -0.00012 -0.00045 0.00966 D5 -0.01243 0.00001 0.00075 0.00043 0.00118 -0.01125 D6 3.13053 0.00001 0.00060 0.00065 0.00125 3.13178 D7 3.13554 0.00000 0.00058 0.00026 0.00084 3.13638 D8 -0.00469 0.00000 0.00042 0.00049 0.00091 -0.00377 D9 0.00053 0.00000 -0.00095 -0.00009 -0.00104 -0.00051 D10 -3.09592 -0.00008 -0.00287 -0.00188 -0.00475 -3.10067 D11 3.14004 0.00001 -0.00070 -0.00028 -0.00098 3.13906 D12 0.04360 -0.00007 -0.00262 -0.00207 -0.00469 0.03891 D13 -0.01730 0.00002 0.00165 0.00069 0.00234 -0.01496 D14 3.09326 0.00000 0.00207 -0.00031 0.00176 3.09502 D15 3.07976 0.00010 0.00354 0.00246 0.00600 3.08576 D16 -0.09287 0.00008 0.00397 0.00145 0.00542 -0.08745 D17 -1.88746 0.00001 -0.00016 0.00003 -0.00013 -1.88759 D18 0.28149 0.00007 0.00012 -0.00027 -0.00015 0.28135 D19 2.26736 0.00003 -0.00100 0.00008 -0.00092 2.26644 D20 1.29894 -0.00007 -0.00207 -0.00174 -0.00381 1.29513 D21 -2.81529 -0.00001 -0.00178 -0.00204 -0.00382 -2.81912 D22 -0.82943 -0.00005 -0.00291 -0.00169 -0.00460 -0.83403 D23 0.01932 -0.00002 -0.00116 -0.00074 -0.00190 0.01742 D24 -3.13109 -0.00002 -0.00071 -0.00097 -0.00168 -3.13277 D25 -3.09144 -0.00001 -0.00158 0.00027 -0.00132 -3.09276 D26 0.04134 -0.00001 -0.00114 0.00004 -0.00110 0.04023 D27 0.69811 0.00001 -0.00208 0.00113 -0.00095 0.69715 D28 2.82670 0.00003 -0.00395 0.00256 -0.00139 2.82531 D29 -1.42565 -0.00008 -0.00518 0.00168 -0.00350 -1.42915 D30 -2.47476 -0.00001 -0.00165 0.00012 -0.00153 -2.47629 D31 -0.34617 0.00002 -0.00352 0.00155 -0.00197 -0.34814 D32 1.68467 -0.00010 -0.00475 0.00067 -0.00407 1.68059 D33 -0.00455 0.00001 -0.00004 0.00019 0.00015 -0.00440 D34 3.13568 0.00000 0.00012 -0.00004 0.00008 3.13576 D35 -3.13734 0.00001 -0.00048 0.00041 -0.00006 -3.13740 D36 0.00289 0.00000 -0.00033 0.00019 -0.00014 0.00275 D37 -0.39289 -0.00003 -0.00073 -0.00306 -0.00379 -0.39668 D38 -2.57081 -0.00003 0.00024 -0.00370 -0.00345 -2.57427 D39 1.74583 -0.00005 0.00010 -0.00393 -0.00382 1.74200 D40 -2.37525 -0.00004 -0.00261 -0.00139 -0.00400 -2.37926 D41 1.73001 -0.00003 -0.00164 -0.00203 -0.00367 1.72635 D42 -0.23653 -0.00006 -0.00177 -0.00226 -0.00404 -0.24057 D43 -0.48818 -0.00007 0.00161 0.00318 0.00480 -0.48339 D44 1.40772 0.00022 0.00223 0.00420 0.00644 1.41416 D45 1.11251 0.00003 -0.00040 -0.00141 -0.00182 1.11069 D46 -1.04581 0.00001 -0.00085 -0.00115 -0.00200 -1.04781 D47 -3.06832 0.00002 -0.00100 -0.00090 -0.00190 -3.07022 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011696 0.001800 NO RMS Displacement 0.003053 0.001200 NO Predicted change in Energy=-4.565540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.723908 3.947314 -0.269705 2 6 0 5.113374 4.017398 -0.154486 3 6 0 5.753071 5.261183 -0.073888 4 6 0 4.994850 6.447533 -0.109544 5 6 0 3.598054 6.366998 -0.244629 6 6 0 2.968150 5.124102 -0.321410 7 1 0 3.229630 2.979150 -0.324914 8 1 0 5.701850 3.100821 -0.129117 9 1 0 3.002416 7.277184 -0.281664 10 1 0 1.884762 5.069954 -0.420541 11 16 0 7.259157 7.897418 -0.856391 12 6 0 7.251147 5.348468 -0.002467 13 1 0 7.612037 5.650534 0.999580 14 1 0 7.760189 4.409973 -0.301648 15 6 0 5.651940 7.770287 0.033906 16 1 0 5.013194 8.598570 -0.325142 17 1 0 5.825211 7.991174 1.111008 18 8 0 7.709027 6.285119 -0.985418 19 8 0 8.125018 8.572318 0.113721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395995 0.000000 3 C 2.425304 1.400967 0.000000 4 C 2.809277 2.433438 1.408402 0.000000 5 C 2.423085 2.797309 2.428184 1.405622 0.000000 6 C 1.399527 2.419637 2.799258 2.429788 1.395516 7 H 1.088439 2.157659 3.411516 3.897700 3.408767 8 H 2.156054 1.089524 2.161675 3.420630 3.886799 9 H 3.407159 3.885682 3.416656 2.165119 1.088391 10 H 2.159984 3.406257 3.888515 3.415712 2.156070 11 S 5.333433 4.489054 3.135337 2.790526 4.014986 12 C 3.804742 2.522881 1.502315 2.512028 3.800149 13 H 4.430530 3.200362 2.181670 2.952123 4.263031 14 H 4.062836 2.679814 2.192021 3.440298 4.599626 15 C 4.292390 3.796013 2.513453 1.483922 2.503048 16 H 4.826958 4.585444 3.427638 2.161893 2.643675 17 H 4.761790 4.230730 2.976917 2.135901 3.071796 18 O 4.675334 3.545479 2.388534 2.856622 4.177986 19 O 6.395893 5.467104 4.077369 3.789790 5.048292 6 7 8 9 10 6 C 0.000000 7 H 2.160834 0.000000 8 H 3.406429 2.482943 0.000000 9 H 2.153721 4.304253 4.975161 0.000000 10 H 1.089260 2.487825 4.304947 2.477964 0.000000 11 S 5.137142 6.380353 5.095241 4.339913 6.088402 12 C 4.300712 4.678700 2.732816 4.674356 5.389846 13 H 4.856731 5.300572 3.379913 5.053334 5.929207 14 H 4.844998 4.751185 2.445487 5.554971 5.913573 15 C 3.785667 5.380644 4.672577 2.713432 4.657247 16 H 4.031643 5.895675 5.544179 2.406487 4.716707 17 H 4.293567 5.824027 5.046651 3.227614 5.138707 18 O 4.925930 5.606308 3.860281 4.861239 5.976435 19 O 6.218747 7.445854 5.988989 5.298562 7.175847 11 12 13 14 15 11 S 0.000000 12 C 2.688196 0.000000 13 H 2.935582 1.107062 0.000000 14 H 3.566657 1.108786 1.803923 0.000000 15 C 1.841721 2.902411 3.044316 3.981082 0.000000 16 H 2.412092 3.959257 4.147263 5.009080 1.105878 17 H 2.436319 3.202657 2.946822 4.308681 1.113087 18 O 1.678850 1.432886 2.086223 1.996580 2.734291 19 O 1.465034 3.342208 3.095919 4.198898 2.601103 16 17 18 19 16 H 0.000000 17 H 1.758075 0.000000 18 O 3.613244 3.294599 0.000000 19 O 3.142728 2.573212 2.571465 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 -3.168838 0.458485 0.079562 2 6 0 -2.058705 1.285186 -0.102016 3 6 0 -0.777746 0.730618 -0.221641 4 6 0 -0.605341 -0.665758 -0.158343 5 6 0 -1.726954 -1.488567 0.043500 6 6 0 -2.999960 -0.928552 0.158841 7 1 0 -4.163425 0.892304 0.164984 8 1 0 -2.189758 2.365783 -0.148871 9 1 0 -1.605005 -2.568500 0.102394 10 1 0 -3.864850 -1.573296 0.309699 11 16 0 2.092183 -0.325605 0.469907 12 6 0 0.428793 1.614208 -0.364751 13 1 0 0.857820 1.585849 -1.384906 14 1 0 0.235946 2.669252 -0.083504 15 6 0 0.736686 -1.271737 -0.342128 16 1 0 0.786545 -2.307918 0.041030 17 1 0 0.966449 -1.358658 -1.427769 18 8 0 1.417963 1.207315 0.588739 19 8 0 3.148755 -0.319620 -0.544954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4248834 0.6885848 0.5674278 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 341.1168448874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 0.000013 -0.000018 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789648390893E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 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 -0.000010691 -0.000003765 0.000005579 2 6 0.000018013 -0.000022046 0.000044347 3 6 0.000053285 -0.000019652 -0.000142535 4 6 -0.000018863 0.000140591 -0.000000477 5 6 -0.000011579 -0.000006637 0.000008332 6 6 0.000011733 0.000036162 0.000000887 7 1 0.000002954 0.000005566 -0.000003563 8 1 -0.000000242 0.000005173 -0.000006279 9 1 0.000001063 -0.000005191 0.000008796 10 1 0.000006055 0.000002851 0.000002786 11 16 -0.000241132 -0.000053079 0.000086448 12 6 -0.000045397 -0.000039111 -0.000030174 13 1 0.000015797 0.000033346 -0.000029355 14 1 -0.000018922 -0.000029102 0.000046371 15 6 0.000044707 -0.000193410 -0.000089926 16 1 -0.000031866 0.000004009 0.000031594 17 1 0.000029848 0.000000573 -0.000058010 18 8 0.000026979 0.000086446 0.000137805 19 8 0.000168259 0.000057277 -0.000012626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241132 RMS 0.000064862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189983 RMS 0.000038939 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 16 DE= -5.43D-06 DEPred=-4.57D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 2.0182D+00 6.1636D-02 Trust test= 1.19D+00 RLast= 2.05D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00392 0.00712 0.00788 0.01090 0.01222 Eigenvalues --- 0.01917 0.02149 0.02421 0.02513 0.02701 Eigenvalues --- 0.03091 0.03545 0.03926 0.04266 0.04881 Eigenvalues --- 0.06306 0.09059 0.09701 0.10593 0.10846 Eigenvalues --- 0.10949 0.11095 0.11112 0.11457 0.12395 Eigenvalues --- 0.14890 0.15427 0.15636 0.16062 0.17038 Eigenvalues --- 0.17870 0.20948 0.23415 0.25828 0.26031 Eigenvalues --- 0.27103 0.27470 0.28547 0.29146 0.29916 Eigenvalues --- 0.32165 0.33880 0.45048 0.45659 0.47975 Eigenvalues --- 0.51437 0.53552 0.58255 0.59055 0.62880 Eigenvalues --- 0.70252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.89618047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53749 -0.77870 0.21683 0.02537 -0.00099 Iteration 1 RMS(Cart)= 0.00193635 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00002 0.00006 0.00005 0.00011 2.63816 R2 2.64472 0.00002 0.00006 -0.00005 0.00000 2.64472 R3 2.05685 -0.00001 -0.00003 0.00001 -0.00002 2.05684 R4 2.64744 0.00000 0.00002 -0.00012 -0.00010 2.64735 R5 2.05890 0.00000 -0.00003 0.00000 -0.00003 2.05887 R6 2.66149 0.00002 -0.00011 0.00006 -0.00004 2.66145 R7 2.83896 -0.00003 0.00014 -0.00014 0.00000 2.83896 R8 2.65624 -0.00002 -0.00004 -0.00010 -0.00014 2.65610 R9 2.80421 -0.00013 0.00002 -0.00013 -0.00011 2.80410 R10 2.63714 -0.00003 -0.00001 0.00005 0.00004 2.63718 R11 2.05676 -0.00001 -0.00002 0.00000 -0.00002 2.05674 R12 2.05840 -0.00001 -0.00003 0.00001 -0.00002 2.05839 R13 3.48035 -0.00010 -0.00029 -0.00069 -0.00098 3.47936 R14 3.17257 -0.00004 0.00107 -0.00022 0.00084 3.17341 R15 2.76851 0.00012 0.00003 -0.00007 -0.00004 2.76848 R16 2.09204 -0.00001 -0.00001 0.00003 0.00002 2.09206 R17 2.09530 0.00000 0.00004 -0.00003 0.00001 2.09531 R18 2.70776 -0.00004 -0.00013 -0.00008 -0.00021 2.70755 R19 2.08981 0.00001 0.00001 0.00012 0.00013 2.08993 R20 2.10343 -0.00005 0.00000 0.00000 0.00000 2.10343 A1 2.09246 0.00001 0.00003 0.00003 0.00007 2.09252 A2 2.09536 0.00000 -0.00002 -0.00004 -0.00006 2.09530 A3 2.09535 0.00000 -0.00001 0.00001 -0.00001 2.09535 A4 2.09878 -0.00002 -0.00003 -0.00011 -0.00014 2.09865 A5 2.09126 0.00001 0.00000 0.00004 0.00005 2.09131 A6 2.09314 0.00001 0.00002 0.00007 0.00009 2.09323 A7 2.09504 0.00000 -0.00008 0.00010 0.00002 2.09506 A8 2.10556 0.00002 0.00005 0.00032 0.00037 2.10593 A9 2.08185 -0.00001 0.00007 -0.00040 -0.00032 2.08153 A10 2.08191 0.00002 0.00018 0.00000 0.00019 2.08209 A11 2.10600 -0.00002 -0.00015 -0.00035 -0.00050 2.10550 A12 2.09484 0.00000 -0.00004 0.00035 0.00030 2.09515 A13 2.10002 -0.00001 -0.00009 -0.00008 -0.00017 2.09985 A14 2.09345 0.00001 0.00008 0.00003 0.00010 2.09356 A15 2.08968 0.00000 0.00001 0.00005 0.00006 2.08975 A16 2.09799 0.00001 -0.00002 0.00005 0.00004 2.09802 A17 2.09285 0.00000 0.00002 -0.00001 0.00001 2.09286 A18 2.09235 -0.00001 0.00000 -0.00004 -0.00005 2.09230 A19 1.77696 -0.00005 0.00002 -0.00036 -0.00034 1.77662 A20 1.80027 0.00019 0.00080 0.00020 0.00100 1.80127 A21 1.91233 -0.00005 -0.00079 0.00085 0.00006 1.91238 A22 1.96487 0.00003 -0.00019 0.00008 -0.00011 1.96476 A23 1.97773 -0.00002 0.00024 -0.00018 0.00006 1.97779 A24 1.90077 -0.00002 0.00004 -0.00002 0.00002 1.90078 A25 1.90236 -0.00001 -0.00013 0.00000 -0.00013 1.90223 A26 1.91600 -0.00004 0.00009 -0.00036 -0.00027 1.91574 A27 1.79413 0.00006 -0.00003 0.00050 0.00047 1.79460 A28 1.98365 0.00006 0.00008 -0.00002 0.00006 1.98371 A29 1.96112 -0.00004 -0.00012 -0.00023 -0.00036 1.96077 A30 1.91704 0.00002 -0.00045 0.00026 -0.00019 1.91685 A31 1.87067 0.00001 0.00045 0.00021 0.00066 1.87133 A32 1.89466 -0.00005 0.00021 0.00003 0.00024 1.89490 A33 1.82912 0.00000 -0.00017 -0.00026 -0.00043 1.82869 A34 2.08222 0.00004 0.00005 0.00048 0.00053 2.08275 D1 0.01368 -0.00001 -0.00031 -0.00005 -0.00036 0.01332 D2 -3.12589 -0.00001 -0.00024 -0.00001 -0.00025 -3.12615 D3 -3.13395 0.00000 -0.00019 -0.00004 -0.00023 -3.13418 D4 0.00966 0.00000 -0.00012 0.00000 -0.00012 0.00954 D5 -0.01125 0.00000 0.00038 -0.00014 0.00024 -0.01102 D6 3.13178 0.00001 0.00048 -0.00017 0.00031 3.13209 D7 3.13638 0.00000 0.00025 -0.00015 0.00011 3.13649 D8 -0.00377 0.00000 0.00036 -0.00018 0.00018 -0.00360 D9 -0.00051 0.00001 -0.00022 0.00036 0.00014 -0.00037 D10 -3.10067 -0.00003 -0.00156 -0.00022 -0.00178 -3.10245 D11 3.13906 0.00001 -0.00029 0.00032 0.00003 3.13910 D12 0.03891 -0.00003 -0.00163 -0.00026 -0.00189 0.03701 D13 -0.01496 0.00000 0.00068 -0.00049 0.00019 -0.01476 D14 3.09502 -0.00001 0.00021 -0.00024 -0.00003 3.09498 D15 3.08576 0.00004 0.00200 0.00011 0.00211 3.08787 D16 -0.08745 0.00003 0.00153 0.00035 0.00188 -0.08557 D17 -1.88759 0.00000 0.00011 -0.00051 -0.00041 -1.88800 D18 0.28135 0.00000 -0.00003 -0.00059 -0.00062 0.28072 D19 2.26644 0.00005 0.00009 -0.00009 -0.00001 2.26643 D20 1.29513 -0.00004 -0.00122 -0.00111 -0.00233 1.29280 D21 -2.81912 -0.00004 -0.00136 -0.00118 -0.00254 -2.82166 D22 -0.83403 0.00001 -0.00124 -0.00069 -0.00193 -0.83595 D23 0.01742 -0.00001 -0.00062 0.00030 -0.00032 0.01711 D24 -3.13277 -0.00001 -0.00068 0.00026 -0.00041 -3.13319 D25 -3.09276 0.00001 -0.00014 0.00007 -0.00008 -3.09284 D26 0.04023 0.00000 -0.00021 0.00003 -0.00017 0.04006 D27 0.69715 0.00001 -0.00002 0.00159 0.00157 0.69872 D28 2.82531 0.00003 0.00055 0.00167 0.00222 2.82752 D29 -1.42915 0.00002 -0.00002 0.00137 0.00135 -1.42780 D30 -2.47629 -0.00001 -0.00049 0.00183 0.00134 -2.47495 D31 -0.34814 0.00002 0.00008 0.00191 0.00198 -0.34615 D32 1.68059 0.00001 -0.00049 0.00161 0.00112 1.68171 D33 -0.00440 0.00001 0.00009 0.00001 0.00010 -0.00429 D34 3.13576 0.00000 -0.00001 0.00004 0.00003 3.13579 D35 -3.13740 0.00001 0.00015 0.00005 0.00020 -3.13720 D36 0.00275 0.00000 0.00005 0.00008 0.00013 0.00288 D37 -0.39668 -0.00002 -0.00158 -0.00256 -0.00414 -0.40083 D38 -2.57427 -0.00002 -0.00181 -0.00241 -0.00422 -2.57849 D39 1.74200 0.00000 -0.00194 -0.00222 -0.00416 1.73784 D40 -2.37926 -0.00002 -0.00099 -0.00342 -0.00442 -2.38367 D41 1.72635 -0.00001 -0.00123 -0.00327 -0.00450 1.72185 D42 -0.24057 0.00001 -0.00136 -0.00308 -0.00444 -0.24501 D43 -0.48339 -0.00001 0.00201 0.00213 0.00414 -0.47924 D44 1.41416 0.00016 0.00264 0.00249 0.00513 1.41929 D45 1.11069 0.00001 -0.00103 -0.00062 -0.00165 1.10904 D46 -1.04781 0.00001 -0.00088 -0.00047 -0.00135 -1.04917 D47 -3.07022 0.00000 -0.00076 -0.00057 -0.00133 -3.07155 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010659 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-7.991428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.723697 3.947352 -0.270744 2 6 0 5.113240 4.017143 -0.155588 3 6 0 5.752981 5.260824 -0.074640 4 6 0 4.994841 6.447215 -0.109697 5 6 0 3.598050 6.367077 -0.244299 6 6 0 2.968039 5.124244 -0.321586 7 1 0 3.229314 2.979280 -0.326447 8 1 0 5.701591 3.100491 -0.130656 9 1 0 3.002503 7.277344 -0.280472 10 1 0 1.884620 5.070267 -0.420372 11 16 0 7.258080 7.897074 -0.858167 12 6 0 7.250925 5.348469 -0.000962 13 1 0 7.610083 5.651537 1.001416 14 1 0 7.760667 4.409752 -0.298264 15 6 0 5.652665 7.769487 0.034235 16 1 0 5.013107 8.598296 -0.322353 17 1 0 5.827434 7.988976 1.111378 18 8 0 7.710101 6.284630 -0.983615 19 8 0 8.125050 8.576041 0.108081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396052 0.000000 3 C 2.425214 1.400915 0.000000 4 C 2.809103 2.433387 1.408378 0.000000 5 C 2.423129 2.797474 2.428232 1.405548 0.000000 6 C 1.399528 2.419734 2.799203 2.429624 1.395535 7 H 1.088430 2.157668 3.411414 3.897517 3.408795 8 H 2.156122 1.089509 2.161669 3.420598 3.886950 9 H 3.407207 3.885835 3.416701 2.165107 1.088379 10 H 2.159984 3.406342 3.888453 3.415549 2.156052 11 S 5.332657 4.488632 3.135132 2.790081 4.014168 12 C 3.804898 2.523101 1.502313 2.511769 3.800036 13 H 4.430196 3.200645 2.181600 2.950791 4.261480 14 H 4.063459 2.680181 2.192061 3.440437 4.600154 15 C 4.292161 3.795668 2.513027 1.483864 2.503153 16 H 4.826647 4.585281 3.427462 2.161645 2.643259 17 H 4.761376 4.229744 2.975735 2.135712 3.072226 18 O 4.675733 3.545535 2.388458 2.857062 4.178798 19 O 6.398451 5.470290 4.080534 3.791772 5.049497 6 7 8 9 10 6 C 0.000000 7 H 2.160824 0.000000 8 H 3.406514 2.482978 0.000000 9 H 2.153767 4.304289 4.975300 0.000000 10 H 1.089252 2.487820 4.305023 2.477987 0.000000 11 S 5.136239 6.379528 5.095010 4.339093 6.087411 12 C 4.300719 4.678927 2.733251 4.674160 5.389855 13 H 4.855609 5.300501 3.381089 5.051363 5.927924 14 H 4.845650 4.751864 2.445823 5.555495 5.914315 15 C 3.785648 5.380409 4.672162 2.713780 4.657319 16 H 4.031295 5.895361 5.544061 2.406075 4.716357 17 H 4.293741 5.823627 5.045371 3.228607 5.139154 18 O 4.926655 5.606663 3.860103 4.862239 5.977303 19 O 6.220472 7.448542 5.992645 5.298874 7.177233 11 12 13 14 15 11 S 0.000000 12 C 2.688910 0.000000 13 H 2.936732 1.107071 0.000000 14 H 3.567562 1.108790 1.803850 0.000000 15 C 1.841200 2.901207 3.041815 3.980207 0.000000 16 H 2.412201 3.958851 4.144881 5.009348 1.105945 17 H 2.436042 3.199360 2.941691 4.305267 1.113085 18 O 1.679295 1.432776 2.085943 1.996855 2.733836 19 O 1.465015 3.345625 3.100962 4.201887 2.601667 16 17 18 19 16 H 0.000000 17 H 1.757835 0.000000 18 O 3.614428 3.292146 0.000000 19 O 3.141648 2.574934 2.571876 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 -3.169042 0.457710 0.081042 2 6 0 -2.059285 1.284999 -0.100598 3 6 0 -0.778279 0.730866 -0.221119 4 6 0 -0.605460 -0.665481 -0.158847 5 6 0 -1.726580 -1.488924 0.042637 6 6 0 -2.999703 -0.929345 0.159032 7 1 0 -4.163707 0.891146 0.167386 8 1 0 -2.190734 2.365567 -0.146682 9 1 0 -1.604271 -2.568869 0.100339 10 1 0 -3.864323 -1.574495 0.309642 11 16 0 2.091406 -0.325476 0.470329 12 6 0 0.428041 1.614364 -0.366618 13 1 0 0.856048 1.584494 -1.387169 14 1 0 0.235352 2.669856 -0.086938 15 6 0 0.736891 -1.270266 -0.343723 16 1 0 0.786722 -2.307519 0.036720 17 1 0 0.966600 -1.354813 -1.429561 18 8 0 1.418276 1.208645 0.586102 19 8 0 3.151264 -0.321307 -0.541081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252662 0.6884787 0.5672937 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 341.1073305934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000026 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789662171930E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9977 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 0.000009107 0.000004344 0.000001261 2 6 -0.000017345 -0.000021727 0.000001880 3 6 0.000055827 -0.000059925 0.000001235 4 6 0.000008727 0.000125314 -0.000022575 5 6 -0.000029445 -0.000023296 -0.000011427 6 6 0.000014695 0.000018934 0.000000556 7 1 -0.000000471 0.000001960 -0.000001808 8 1 0.000000449 0.000001771 -0.000003312 9 1 -0.000001348 -0.000003207 0.000001575 10 1 0.000001119 -0.000000789 0.000001546 11 16 -0.000069887 -0.000163860 -0.000051422 12 6 -0.000045832 -0.000006896 -0.000036940 13 1 0.000005546 0.000013215 -0.000016108 14 1 -0.000014192 0.000000513 0.000015603 15 6 -0.000090816 -0.000104372 0.000054017 16 1 0.000012592 0.000020430 0.000008650 17 1 0.000032705 0.000015251 -0.000033425 18 8 0.000042952 0.000174088 0.000088641 19 8 0.000085615 0.000008254 0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174088 RMS 0.000049093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159695 RMS 0.000025348 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 16 17 DE= -1.38D-06 DEPred=-7.99D-07 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 2.0182D+00 4.3946D-02 Trust test= 1.72D+00 RLast= 1.46D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00253 0.00666 0.00715 0.01090 0.01222 Eigenvalues --- 0.01910 0.02226 0.02420 0.02518 0.02701 Eigenvalues --- 0.03097 0.03577 0.03810 0.04131 0.04882 Eigenvalues --- 0.06133 0.09138 0.10087 0.10684 0.10949 Eigenvalues --- 0.11033 0.11099 0.11377 0.11699 0.12006 Eigenvalues --- 0.14874 0.15228 0.15595 0.16327 0.16955 Eigenvalues --- 0.17494 0.20936 0.23918 0.25839 0.26017 Eigenvalues --- 0.27113 0.27470 0.28549 0.29188 0.29646 Eigenvalues --- 0.32001 0.36098 0.44967 0.46038 0.47977 Eigenvalues --- 0.50570 0.53679 0.58430 0.59078 0.61540 Eigenvalues --- 0.70060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.74350447D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47802 -0.30028 -0.31797 0.12767 0.01256 Iteration 1 RMS(Cart)= 0.00231148 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63816 -0.00001 0.00006 0.00003 0.00009 2.63824 R2 2.64472 0.00000 0.00005 -0.00006 -0.00002 2.64471 R3 2.05684 0.00000 -0.00002 0.00001 -0.00001 2.05682 R4 2.64735 0.00001 -0.00002 -0.00007 -0.00009 2.64726 R5 2.05887 0.00000 -0.00002 0.00000 -0.00002 2.05885 R6 2.66145 0.00006 -0.00009 0.00020 0.00011 2.66156 R7 2.83896 -0.00002 0.00000 0.00002 0.00002 2.83899 R8 2.65610 0.00002 -0.00006 -0.00006 -0.00011 2.65599 R9 2.80410 -0.00006 -0.00016 -0.00006 -0.00022 2.80387 R10 2.63718 -0.00002 -0.00001 0.00005 0.00003 2.63721 R11 2.05674 0.00000 -0.00002 0.00000 -0.00002 2.05672 R12 2.05839 0.00000 -0.00002 0.00001 -0.00001 2.05838 R13 3.47936 0.00002 -0.00046 0.00007 -0.00039 3.47897 R14 3.17341 -0.00016 0.00052 -0.00017 0.00035 3.17376 R15 2.76848 0.00006 0.00005 -0.00006 -0.00001 2.76847 R16 2.09206 -0.00001 0.00001 -0.00001 0.00001 2.09207 R17 2.09531 -0.00001 -0.00001 -0.00001 -0.00002 2.09529 R18 2.70755 -0.00001 -0.00006 0.00007 0.00001 2.70757 R19 2.08993 0.00001 0.00008 0.00003 0.00011 2.09004 R20 2.10343 -0.00002 -0.00006 -0.00004 -0.00010 2.10333 A1 2.09252 0.00001 0.00004 0.00002 0.00006 2.09258 A2 2.09530 0.00000 -0.00002 -0.00003 -0.00005 2.09525 A3 2.09535 -0.00001 -0.00002 0.00000 -0.00002 2.09533 A4 2.09865 -0.00001 -0.00008 -0.00004 -0.00012 2.09853 A5 2.09131 0.00001 0.00004 0.00000 0.00005 2.09136 A6 2.09323 0.00000 0.00003 0.00004 0.00007 2.09330 A7 2.09506 0.00000 -0.00001 0.00005 0.00003 2.09509 A8 2.10593 0.00002 0.00019 0.00017 0.00036 2.10629 A9 2.08153 -0.00002 -0.00014 -0.00021 -0.00035 2.08118 A10 2.08209 -0.00001 0.00015 -0.00005 0.00010 2.08219 A11 2.10550 -0.00002 -0.00030 -0.00027 -0.00057 2.10493 A12 2.09515 0.00003 0.00014 0.00033 0.00047 2.09562 A13 2.09985 0.00000 -0.00011 -0.00002 -0.00013 2.09972 A14 2.09356 0.00000 0.00007 0.00001 0.00008 2.09364 A15 2.08975 0.00000 0.00004 0.00001 0.00004 2.08979 A16 2.09802 0.00001 0.00001 0.00004 0.00006 2.09808 A17 2.09286 -0.00001 0.00000 -0.00001 -0.00001 2.09285 A18 2.09230 -0.00001 -0.00001 -0.00003 -0.00004 2.09226 A19 1.77662 0.00002 -0.00018 0.00022 0.00004 1.77666 A20 1.80127 0.00007 0.00073 0.00001 0.00074 1.80201 A21 1.91238 -0.00006 -0.00040 -0.00031 -0.00071 1.91167 A22 1.96476 0.00001 -0.00013 0.00006 -0.00007 1.96469 A23 1.97779 -0.00001 0.00011 -0.00004 0.00008 1.97787 A24 1.90078 0.00001 0.00005 -0.00002 0.00003 1.90082 A25 1.90223 0.00000 -0.00012 0.00007 -0.00005 1.90217 A26 1.91574 -0.00002 -0.00018 0.00007 -0.00011 1.91563 A27 1.79460 0.00001 0.00029 -0.00015 0.00014 1.79474 A28 1.98371 -0.00002 0.00004 -0.00064 -0.00060 1.98311 A29 1.96077 0.00001 -0.00022 0.00042 0.00020 1.96097 A30 1.91685 0.00004 -0.00011 0.00034 0.00023 1.91708 A31 1.87133 -0.00001 0.00063 -0.00009 0.00054 1.87187 A32 1.89490 -0.00003 -0.00013 0.00022 0.00008 1.89499 A33 1.82869 -0.00001 -0.00021 -0.00023 -0.00044 1.82824 A34 2.08275 0.00001 0.00026 0.00004 0.00029 2.08304 D1 0.01332 0.00000 -0.00025 0.00001 -0.00024 0.01308 D2 -3.12615 0.00000 -0.00015 0.00002 -0.00013 -3.12628 D3 -3.13418 0.00000 -0.00017 -0.00001 -0.00018 -3.13435 D4 0.00954 0.00000 -0.00007 0.00000 -0.00006 0.00948 D5 -0.01102 0.00000 0.00016 0.00007 0.00024 -0.01078 D6 3.13209 0.00000 0.00025 0.00004 0.00029 3.13238 D7 3.13649 0.00000 0.00008 0.00009 0.00017 3.13665 D8 -0.00360 0.00000 0.00016 0.00006 0.00022 -0.00337 D9 -0.00037 0.00000 0.00010 -0.00011 -0.00002 -0.00039 D10 -3.10245 0.00000 -0.00112 -0.00010 -0.00122 -3.10367 D11 3.13910 0.00000 -0.00001 -0.00013 -0.00013 3.13896 D12 0.03701 0.00000 -0.00122 -0.00011 -0.00133 0.03568 D13 -0.01476 0.00000 0.00015 0.00013 0.00028 -0.01448 D14 3.09498 0.00000 -0.00016 0.00042 0.00025 3.09524 D15 3.08787 0.00000 0.00136 0.00013 0.00149 3.08935 D16 -0.08557 0.00000 0.00104 0.00042 0.00145 -0.08411 D17 -1.88800 -0.00001 -0.00014 -0.00104 -0.00118 -1.88918 D18 0.28072 -0.00001 -0.00032 -0.00093 -0.00125 0.27948 D19 2.26643 0.00000 0.00013 -0.00115 -0.00102 2.26541 D20 1.29280 -0.00001 -0.00135 -0.00103 -0.00238 1.29042 D21 -2.82166 -0.00001 -0.00153 -0.00092 -0.00245 -2.82411 D22 -0.83595 0.00000 -0.00108 -0.00114 -0.00222 -0.83817 D23 0.01711 0.00000 -0.00024 -0.00005 -0.00029 0.01681 D24 -3.13319 0.00000 -0.00036 -0.00001 -0.00037 -3.13355 D25 -3.09284 0.00000 0.00008 -0.00032 -0.00024 -3.09308 D26 0.04006 0.00000 -0.00003 -0.00028 -0.00032 0.03974 D27 0.69872 0.00001 0.00094 0.00161 0.00254 0.70126 D28 2.82752 0.00000 0.00163 0.00133 0.00296 2.83048 D29 -1.42780 0.00002 0.00116 0.00152 0.00268 -1.42512 D30 -2.47495 0.00000 0.00062 0.00189 0.00250 -2.47245 D31 -0.34615 -0.00001 0.00131 0.00161 0.00292 -0.34323 D32 1.68171 0.00002 0.00084 0.00180 0.00264 1.68435 D33 -0.00429 0.00000 0.00009 -0.00005 0.00004 -0.00426 D34 3.13579 0.00000 0.00000 -0.00002 -0.00002 3.13577 D35 -3.13720 0.00000 0.00020 -0.00009 0.00011 -3.13709 D36 0.00288 0.00000 0.00011 -0.00006 0.00005 0.00293 D37 -0.40083 -0.00003 -0.00243 -0.00282 -0.00525 -0.40607 D38 -2.57849 -0.00003 -0.00264 -0.00286 -0.00550 -2.58399 D39 1.73784 -0.00001 -0.00264 -0.00265 -0.00530 1.73254 D40 -2.38367 0.00000 -0.00218 -0.00256 -0.00473 -2.38841 D41 1.72185 0.00000 -0.00239 -0.00260 -0.00499 1.71686 D42 -0.24501 0.00002 -0.00239 -0.00239 -0.00478 -0.24980 D43 -0.47924 0.00002 0.00248 0.00253 0.00501 -0.47423 D44 1.41929 0.00009 0.00308 0.00254 0.00561 1.42490 D45 1.10904 0.00000 -0.00107 -0.00084 -0.00191 1.10713 D46 -1.04917 0.00000 -0.00083 -0.00094 -0.00177 -1.05094 D47 -3.07155 0.00000 -0.00076 -0.00098 -0.00173 -3.07328 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013520 0.001800 NO RMS Displacement 0.002312 0.001200 NO Predicted change in Energy=-5.863057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.723565 3.947374 -0.272062 2 6 0 5.113132 4.016968 -0.156522 3 6 0 5.752805 5.260576 -0.074743 4 6 0 4.994655 6.447043 -0.109364 5 6 0 3.597918 6.367128 -0.244022 6 6 0 2.967942 5.124310 -0.322152 7 1 0 3.229163 2.979366 -0.328584 8 1 0 5.701432 3.100286 -0.132055 9 1 0 3.002379 7.277412 -0.279513 10 1 0 1.884525 5.070411 -0.420960 11 16 0 7.256360 7.896163 -0.860855 12 6 0 7.250634 5.348684 0.000950 13 1 0 7.608224 5.653058 1.003497 14 1 0 7.761097 4.409759 -0.294414 15 6 0 5.653199 7.768756 0.035192 16 1 0 5.013090 8.598578 -0.318210 17 1 0 5.830687 7.986616 1.112169 18 8 0 7.710997 6.283933 -0.982026 19 8 0 8.125184 8.579078 0.100927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.425128 1.400867 0.000000 4 C 2.809001 2.433419 1.408437 0.000000 5 C 2.423176 2.797639 2.428302 1.405487 0.000000 6 C 1.399519 2.419810 2.799149 2.429499 1.395553 7 H 1.088425 2.157676 3.411323 3.897410 3.408821 8 H 2.156181 1.089496 2.161660 3.420648 3.887102 9 H 3.407245 3.885988 3.416783 2.165093 1.088368 10 H 2.159965 3.406402 3.888395 3.415423 2.156037 11 S 5.331065 4.487501 3.134481 2.789264 4.012808 12 C 3.805052 2.523327 1.502327 2.511574 3.799944 13 H 4.430235 3.201237 2.181565 2.949511 4.260135 14 H 4.063984 2.680488 2.192118 3.440635 4.600640 15 C 4.291952 3.795305 2.512563 1.483745 2.503337 16 H 4.826873 4.585553 3.427639 2.161726 2.643404 17 H 4.761464 4.228779 2.974243 2.135738 3.073638 18 O 4.675807 3.545347 2.388501 2.857736 4.179592 19 O 6.400472 5.472804 4.083075 3.793416 5.050529 6 7 8 9 10 6 C 0.000000 7 H 2.160802 0.000000 8 H 3.406578 2.483014 0.000000 9 H 2.153799 4.304305 4.975441 0.000000 10 H 1.089248 2.487781 4.305071 2.477995 0.000000 11 S 5.134578 6.377815 5.094054 4.337876 6.085638 12 C 4.300719 4.679155 2.733681 4.674005 5.389858 13 H 4.854805 5.300872 3.382600 5.049599 5.926996 14 H 4.846203 4.752433 2.446078 5.555993 5.914945 15 C 3.785682 5.380199 4.671713 2.714278 4.657471 16 H 4.031523 5.895595 5.544338 2.406228 4.716613 17 H 4.294808 5.823766 5.043910 3.230956 5.140713 18 O 4.927141 5.606602 3.859587 4.863292 5.977893 19 O 6.221861 7.450656 5.995499 5.299264 7.178365 11 12 13 14 15 11 S 0.000000 12 C 2.689310 0.000000 13 H 2.937880 1.107075 0.000000 14 H 3.568000 1.108780 1.803811 0.000000 15 C 1.840994 2.899951 3.039065 3.979288 0.000000 16 H 2.412491 3.958570 4.142188 5.009822 1.106001 17 H 2.435888 3.195269 2.935463 4.301031 1.113034 18 O 1.679482 1.432783 2.085873 1.996960 2.733855 19 O 1.465009 3.348175 3.105394 4.203816 2.602240 16 17 18 19 16 H 0.000000 17 H 1.757540 0.000000 18 O 3.616204 3.289430 0.000000 19 O 3.140253 2.576497 2.571386 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 -3.168941 0.457235 0.083064 2 6 0 -2.059516 1.284924 -0.099132 3 6 0 -0.778612 0.731028 -0.221259 4 6 0 -0.605526 -0.665391 -0.160038 5 6 0 -1.726244 -1.489221 0.041677 6 6 0 -2.999330 -0.929853 0.159691 7 1 0 -4.163575 0.890442 0.170833 8 1 0 -2.191192 2.365491 -0.144275 9 1 0 -1.603754 -2.569195 0.098228 10 1 0 -3.863731 -1.575253 0.310457 11 16 0 2.090040 -0.325544 0.471172 12 6 0 0.427629 1.614289 -0.368963 13 1 0 0.854807 1.582871 -1.389819 14 1 0 0.235242 2.670217 -0.090761 15 6 0 0.737009 -1.269024 -0.346394 16 1 0 0.787255 -2.307624 0.030464 17 1 0 0.967314 -1.350127 -1.432316 18 8 0 1.418695 1.209824 0.583435 19 8 0 3.153578 -0.322578 -0.536365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254749 0.6884854 0.5672589 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 341.1032990668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000040 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789669871590E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9977 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 0.000020454 0.000008405 -0.000002478 2 6 -0.000033697 -0.000009001 -0.000025994 3 6 0.000048983 -0.000049567 0.000089483 4 6 0.000014900 0.000056573 -0.000027606 5 6 -0.000026065 -0.000024526 -0.000022178 6 6 0.000012168 0.000003009 0.000001183 7 1 -0.000002694 -0.000001879 0.000000700 8 1 0.000001376 -0.000001745 0.000001249 9 1 -0.000001952 0.000000776 -0.000003897 10 1 -0.000003206 -0.000002436 -0.000000847 11 16 0.000062318 -0.000162621 -0.000109059 12 6 -0.000039717 0.000014157 -0.000076845 13 1 0.000001476 0.000008227 -0.000017662 14 1 -0.000011262 0.000009296 0.000002438 15 6 -0.000118098 -0.000017913 0.000114286 16 1 0.000041476 0.000001455 -0.000011483 17 1 0.000026292 0.000016267 0.000001043 18 8 -0.000002575 0.000139123 0.000076051 19 8 0.000009823 0.000012401 0.000011617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162621 RMS 0.000047314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152177 RMS 0.000022173 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 16 17 18 DE= -7.70D-07 DEPred=-5.86D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.73D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 0 0 1 1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00152 0.00685 0.00736 0.01091 0.01222 Eigenvalues --- 0.01911 0.02276 0.02436 0.02522 0.02705 Eigenvalues --- 0.03097 0.03610 0.04092 0.04157 0.04891 Eigenvalues --- 0.06177 0.09113 0.09856 0.10709 0.10949 Eigenvalues --- 0.11035 0.11098 0.11298 0.11579 0.12520 Eigenvalues --- 0.14870 0.15173 0.15592 0.16177 0.16973 Eigenvalues --- 0.18513 0.20062 0.23784 0.25841 0.26016 Eigenvalues --- 0.27115 0.27470 0.28567 0.29090 0.29228 Eigenvalues --- 0.31686 0.34332 0.44807 0.45807 0.47940 Eigenvalues --- 0.50564 0.53470 0.58855 0.59520 0.61657 Eigenvalues --- 0.70204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.10424939D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88690 -0.87388 -0.31325 0.42506 -0.12483 Iteration 1 RMS(Cart)= 0.00265637 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63824 -0.00002 0.00003 -0.00001 0.00002 2.63827 R2 2.64471 -0.00001 -0.00006 0.00008 0.00002 2.64473 R3 2.05682 0.00000 0.00001 0.00000 0.00001 2.05683 R4 2.64726 0.00001 -0.00009 0.00005 -0.00004 2.64721 R5 2.05885 0.00000 -0.00001 0.00000 0.00000 2.05884 R6 2.66156 0.00004 0.00020 -0.00015 0.00005 2.66161 R7 2.83899 -0.00003 -0.00007 0.00006 -0.00001 2.83897 R8 2.65599 0.00003 -0.00007 0.00003 -0.00004 2.65595 R9 2.80387 0.00000 -0.00026 0.00000 -0.00027 2.80360 R10 2.63721 -0.00001 0.00002 -0.00001 0.00001 2.63722 R11 2.05672 0.00000 -0.00001 0.00000 0.00000 2.05671 R12 2.05838 0.00000 0.00001 0.00000 0.00001 2.05839 R13 3.47897 0.00007 -0.00013 0.00037 0.00024 3.47921 R14 3.17376 -0.00015 -0.00042 0.00013 -0.00028 3.17348 R15 2.76847 0.00002 0.00001 -0.00004 -0.00003 2.76843 R16 2.09207 -0.00001 0.00002 -0.00003 -0.00001 2.09206 R17 2.09529 -0.00001 -0.00006 0.00003 -0.00003 2.09526 R18 2.70757 -0.00003 0.00011 -0.00006 0.00005 2.70762 R19 2.09004 -0.00002 0.00009 -0.00009 0.00000 2.09003 R20 2.10333 0.00001 -0.00011 -0.00001 -0.00012 2.10321 A1 2.09258 0.00001 0.00004 0.00001 0.00005 2.09263 A2 2.09525 0.00000 -0.00003 0.00002 -0.00001 2.09524 A3 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09530 A4 2.09853 0.00000 -0.00008 -0.00002 -0.00010 2.09843 A5 2.09136 0.00000 0.00004 0.00002 0.00006 2.09141 A6 2.09330 0.00000 0.00004 0.00000 0.00004 2.09334 A7 2.09509 0.00000 0.00005 0.00000 0.00005 2.09514 A8 2.10629 0.00002 0.00023 0.00014 0.00038 2.10667 A9 2.08118 -0.00002 -0.00027 -0.00016 -0.00043 2.08075 A10 2.08219 -0.00002 -0.00003 0.00008 0.00005 2.08225 A11 2.10493 -0.00001 -0.00035 -0.00026 -0.00062 2.10431 A12 2.09562 0.00003 0.00038 0.00019 0.00057 2.09619 A13 2.09972 0.00000 -0.00005 -0.00005 -0.00010 2.09963 A14 2.09364 0.00000 0.00002 0.00001 0.00003 2.09368 A15 2.08979 0.00000 0.00002 0.00004 0.00006 2.08985 A16 2.09808 0.00001 0.00006 -0.00001 0.00005 2.09813 A17 2.09285 -0.00001 -0.00002 -0.00001 -0.00003 2.09281 A18 2.09226 0.00000 -0.00004 0.00002 -0.00001 2.09224 A19 1.77666 0.00001 0.00012 -0.00031 -0.00020 1.77645 A20 1.80201 -0.00002 0.00022 -0.00009 0.00013 1.80214 A21 1.91167 -0.00001 -0.00014 0.00034 0.00020 1.91187 A22 1.96469 0.00000 -0.00006 0.00008 0.00002 1.96471 A23 1.97787 -0.00001 -0.00003 0.00001 -0.00002 1.97785 A24 1.90082 0.00003 0.00016 -0.00002 0.00014 1.90095 A25 1.90217 0.00001 0.00004 -0.00002 0.00001 1.90219 A26 1.91563 -0.00002 -0.00026 -0.00001 -0.00027 1.91535 A27 1.79474 -0.00001 0.00017 -0.00006 0.00011 1.79485 A28 1.98311 -0.00003 -0.00050 -0.00042 -0.00093 1.98218 A29 1.96097 0.00002 0.00022 0.00011 0.00033 1.96130 A30 1.91708 0.00004 0.00050 0.00005 0.00055 1.91763 A31 1.87187 -0.00002 0.00026 -0.00003 0.00024 1.87211 A32 1.89499 -0.00001 -0.00023 0.00017 -0.00005 1.89494 A33 1.82824 0.00000 -0.00025 0.00016 -0.00009 1.82815 A34 2.08304 0.00002 0.00036 0.00033 0.00069 2.08373 D1 0.01308 0.00000 -0.00006 0.00005 -0.00001 0.01307 D2 -3.12628 0.00001 0.00000 0.00005 0.00005 -3.12623 D3 -3.13435 0.00000 -0.00006 0.00004 -0.00002 -3.13438 D4 0.00948 0.00000 0.00000 0.00004 0.00004 0.00951 D5 -0.01078 0.00000 0.00006 -0.00008 -0.00002 -0.01080 D6 3.13238 0.00000 0.00005 -0.00007 -0.00002 3.13236 D7 3.13665 0.00000 0.00006 -0.00007 -0.00001 3.13665 D8 -0.00337 0.00000 0.00005 -0.00006 0.00000 -0.00338 D9 -0.00039 0.00000 0.00003 0.00005 0.00008 -0.00031 D10 -3.10367 0.00002 -0.00036 0.00053 0.00017 -3.10350 D11 3.13896 0.00000 -0.00003 0.00005 0.00002 3.13898 D12 0.03568 0.00002 -0.00043 0.00053 0.00011 0.03579 D13 -0.01448 0.00000 0.00000 -0.00012 -0.00012 -0.01460 D14 3.09524 0.00000 0.00027 -0.00006 0.00022 3.09545 D15 3.08935 -0.00002 0.00040 -0.00059 -0.00019 3.08916 D16 -0.08411 -0.00002 0.00067 -0.00053 0.00015 -0.08397 D17 -1.88918 -0.00002 -0.00093 -0.00073 -0.00165 -1.89083 D18 0.27948 -0.00002 -0.00095 -0.00068 -0.00163 0.27784 D19 2.26541 -0.00001 -0.00066 -0.00076 -0.00142 2.26399 D20 1.29042 0.00001 -0.00133 -0.00025 -0.00158 1.28884 D21 -2.82411 0.00000 -0.00135 -0.00021 -0.00156 -2.82567 D22 -0.83817 0.00001 -0.00106 -0.00028 -0.00134 -0.83952 D23 0.01681 0.00000 0.00000 0.00009 0.00009 0.01690 D24 -3.13355 0.00000 -0.00002 0.00008 0.00006 -3.13349 D25 -3.09308 0.00000 -0.00026 0.00004 -0.00022 -3.09330 D26 0.03974 0.00000 -0.00028 0.00003 -0.00025 0.03948 D27 0.70126 0.00001 0.00180 0.00199 0.00378 0.70504 D28 2.83048 -0.00003 0.00194 0.00172 0.00365 2.83413 D29 -1.42512 0.00001 0.00207 0.00201 0.00409 -1.42103 D30 -2.47245 0.00001 0.00207 0.00205 0.00411 -2.46834 D31 -0.34323 -0.00002 0.00221 0.00178 0.00399 -0.33925 D32 1.68435 0.00002 0.00234 0.00208 0.00442 1.68877 D33 -0.00426 0.00000 -0.00003 0.00001 -0.00002 -0.00428 D34 3.13577 0.00000 -0.00002 0.00000 -0.00002 3.13575 D35 -3.13709 0.00000 -0.00001 0.00002 0.00001 -3.13708 D36 0.00293 0.00000 0.00000 0.00001 0.00001 0.00294 D37 -0.40607 -0.00002 -0.00356 -0.00238 -0.00594 -0.41201 D38 -2.58399 -0.00002 -0.00369 -0.00221 -0.00591 -2.58989 D39 1.73254 0.00000 -0.00343 -0.00247 -0.00590 1.72664 D40 -2.38841 -0.00001 -0.00351 -0.00261 -0.00612 -2.39453 D41 1.71686 -0.00001 -0.00365 -0.00244 -0.00609 1.71077 D42 -0.24980 0.00001 -0.00338 -0.00270 -0.00608 -0.25587 D43 -0.47423 0.00003 0.00351 0.00180 0.00532 -0.46892 D44 1.42490 0.00001 0.00375 0.00168 0.00543 1.43033 D45 1.10713 0.00000 -0.00156 -0.00057 -0.00213 1.10500 D46 -1.05094 -0.00001 -0.00141 -0.00066 -0.00207 -1.05301 D47 -3.07328 0.00000 -0.00143 -0.00060 -0.00203 -3.07530 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.015511 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-2.951378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.723390 3.947368 -0.273310 2 6 0 5.112895 4.016728 -0.156729 3 6 0 5.752536 5.260258 -0.073895 4 6 0 4.994484 6.446823 -0.108398 5 6 0 3.597859 6.367161 -0.244153 6 6 0 2.967895 5.124400 -0.323368 7 1 0 3.228918 2.979441 -0.330680 8 1 0 5.701115 3.099996 -0.132332 9 1 0 3.002435 7.277520 -0.279618 10 1 0 1.884542 5.070602 -0.423005 11 16 0 7.254318 7.895116 -0.864009 12 6 0 7.250281 5.348858 0.002729 13 1 0 7.607121 5.654443 1.005171 14 1 0 7.761179 4.409756 -0.291257 15 6 0 5.653816 7.767884 0.037062 16 1 0 5.013257 8.598892 -0.312709 17 1 0 5.835057 7.983749 1.113753 18 8 0 7.711234 6.283358 -0.980721 19 8 0 8.124655 8.583146 0.092718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396111 0.000000 3 C 2.425052 1.400846 0.000000 4 C 2.808942 2.433458 1.408463 0.000000 5 C 2.423223 2.797770 2.428344 1.405467 0.000000 6 C 1.399530 2.419862 2.799093 2.429420 1.395559 7 H 1.088429 2.157682 3.411263 3.897355 3.408850 8 H 2.156226 1.089493 2.161664 3.420694 3.887230 9 H 3.407305 3.886117 3.416829 2.165094 1.088366 10 H 2.159960 3.406437 3.888344 3.415362 2.156040 11 S 5.329267 4.486405 3.134024 2.788431 4.011054 12 C 3.805172 2.523572 1.502319 2.511274 3.799748 13 H 4.430800 3.202075 2.181571 2.948520 4.259455 14 H 4.064218 2.680667 2.192087 3.440592 4.600748 15 C 4.291762 3.794907 2.512020 1.483603 2.503610 16 H 4.827213 4.585901 3.427834 2.161827 2.643610 17 H 4.761875 4.227635 2.972326 2.135967 3.076088 18 O 4.675487 3.545128 2.388632 2.858040 4.179642 19 O 6.402777 5.475865 4.086110 3.795035 5.051332 6 7 8 9 10 6 C 0.000000 7 H 2.160796 0.000000 8 H 3.406641 2.483070 0.000000 9 H 2.153841 4.304345 4.975568 0.000000 10 H 1.089254 2.487736 4.305114 2.478050 0.000000 11 S 5.132502 6.375903 5.093227 4.336063 6.083325 12 C 4.300646 4.679387 2.734143 4.673719 5.389790 13 H 4.854728 5.301773 3.384076 5.048583 5.926927 14 H 4.846372 4.752762 2.446342 5.556064 5.915144 15 C 3.785775 5.380014 4.671200 2.714878 4.657726 16 H 4.031838 5.895967 5.544686 2.406350 4.716974 17 H 4.296721 5.824212 5.041994 3.234808 5.143405 18 O 4.926922 5.606209 3.859291 4.863402 5.977638 19 O 6.223201 7.453121 5.999093 5.299097 7.179341 11 12 13 14 15 11 S 0.000000 12 C 2.689736 0.000000 13 H 2.939204 1.107071 0.000000 14 H 3.568289 1.108763 1.803803 0.000000 15 C 1.841120 2.898546 3.036324 3.978164 0.000000 16 H 2.412797 3.958094 4.139411 5.010030 1.105998 17 H 2.435919 3.190593 2.928765 4.296210 1.112973 18 O 1.679332 1.432809 2.085699 1.997057 2.733618 19 O 1.464992 3.351604 3.110902 4.206748 2.602460 16 17 18 19 16 H 0.000000 17 H 1.757428 0.000000 18 O 3.617599 3.286060 0.000000 19 O 3.137742 2.577606 2.571423 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 -3.168868 0.456344 0.085278 2 6 0 -2.060049 1.284599 -0.098132 3 6 0 -0.779150 0.731195 -0.222267 4 6 0 -0.605445 -0.665214 -0.161954 5 6 0 -1.725494 -1.489606 0.041039 6 6 0 -2.998608 -0.930721 0.161091 7 1 0 -4.163562 0.889098 0.174642 8 1 0 -2.192190 2.365135 -0.142596 9 1 0 -1.602489 -2.569552 0.096956 10 1 0 -3.862570 -1.576493 0.312821 11 16 0 2.088553 -0.325260 0.472200 12 6 0 0.426935 1.614466 -0.371107 13 1 0 0.853777 1.582283 -1.392076 14 1 0 0.234517 2.670573 -0.093675 15 6 0 0.737339 -1.267336 -0.350259 16 1 0 0.788378 -2.307393 0.022443 17 1 0 0.968721 -1.343893 -1.436219 18 8 0 1.418636 1.210815 0.581015 19 8 0 3.156191 -0.324310 -0.530969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256272 0.6884984 0.5672557 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 341.1003077572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000051 -0.000086 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789675673585E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9977 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 0.000017128 0.000012147 -0.000001529 2 6 -0.000028541 0.000000049 -0.000030134 3 6 0.000055306 -0.000044078 0.000088027 4 6 -0.000019907 0.000007872 -0.000029650 5 6 -0.000013272 -0.000017806 -0.000012576 6 6 0.000011614 -0.000006480 0.000001979 7 1 -0.000001685 -0.000001275 0.000000983 8 1 -0.000000063 -0.000001262 0.000001792 9 1 -0.000001158 0.000000213 -0.000004060 10 1 -0.000001997 -0.000001912 -0.000001198 11 16 0.000063977 -0.000078836 -0.000083992 12 6 -0.000023812 0.000025895 -0.000051301 13 1 -0.000004665 -0.000002209 -0.000012022 14 1 -0.000000734 0.000015410 -0.000009694 15 6 -0.000084908 0.000052845 0.000089353 16 1 0.000048026 -0.000004237 -0.000010415 17 1 0.000006572 0.000012420 0.000017005 18 8 -0.000003478 0.000036658 0.000042570 19 8 -0.000018401 -0.000005413 0.000004860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089353 RMS 0.000033331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069665 RMS 0.000017763 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 12 13 14 15 16 17 18 19 DE= -5.80D-07 DEPred=-2.95D-07 R= 1.97D+00 Trust test= 1.97D+00 RLast= 2.00D-02 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00109 0.00688 0.00725 0.01090 0.01222 Eigenvalues --- 0.01921 0.02213 0.02425 0.02516 0.02704 Eigenvalues --- 0.03094 0.03668 0.04014 0.04104 0.04892 Eigenvalues --- 0.06280 0.08814 0.09298 0.10653 0.10949 Eigenvalues --- 0.10999 0.11092 0.11196 0.11581 0.12490 Eigenvalues --- 0.14876 0.15212 0.15612 0.16279 0.17023 Eigenvalues --- 0.18540 0.20329 0.23614 0.25829 0.26028 Eigenvalues --- 0.27103 0.27470 0.28560 0.29182 0.30314 Eigenvalues --- 0.31079 0.33489 0.44554 0.45542 0.47888 Eigenvalues --- 0.51071 0.53125 0.58696 0.59166 0.62881 Eigenvalues --- 0.70284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.69885031D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.00324 -1.07231 -0.47922 0.64884 -0.10056 Iteration 1 RMS(Cart)= 0.00178205 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63827 -0.00002 -0.00002 0.00000 -0.00001 2.63825 R2 2.64473 -0.00001 0.00001 -0.00006 -0.00004 2.64469 R3 2.05683 0.00000 0.00001 0.00000 0.00002 2.05685 R4 2.64721 0.00000 0.00001 -0.00004 -0.00004 2.64718 R5 2.05884 0.00000 0.00001 0.00000 0.00001 2.05885 R6 2.66161 0.00004 0.00006 0.00012 0.00018 2.66179 R7 2.83897 -0.00003 0.00004 -0.00010 -0.00005 2.83892 R8 2.65595 0.00001 0.00002 -0.00007 -0.00005 2.65589 R9 2.80360 0.00005 -0.00010 0.00006 -0.00004 2.80356 R10 2.63722 0.00000 0.00001 0.00001 0.00002 2.63724 R11 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05839 0.00000 0.00001 0.00000 0.00001 2.05841 R13 3.47921 0.00006 0.00068 -0.00013 0.00055 3.47976 R14 3.17348 -0.00007 -0.00039 0.00002 -0.00037 3.17311 R15 2.76843 -0.00001 -0.00005 0.00001 -0.00005 2.76839 R16 2.09206 -0.00001 -0.00003 -0.00002 -0.00005 2.09201 R17 2.09526 -0.00001 -0.00001 0.00000 -0.00001 2.09525 R18 2.70762 -0.00004 0.00007 -0.00011 -0.00003 2.70759 R19 2.09003 -0.00003 -0.00009 -0.00007 -0.00016 2.08987 R20 2.10321 0.00002 -0.00007 -0.00001 -0.00007 2.10314 A1 2.09263 0.00001 0.00001 0.00001 0.00002 2.09265 A2 2.09524 0.00000 0.00001 -0.00002 -0.00001 2.09523 A3 2.09530 0.00000 -0.00002 0.00001 -0.00001 2.09529 A4 2.09843 0.00001 -0.00002 0.00002 0.00000 2.09842 A5 2.09141 0.00000 0.00001 -0.00002 0.00000 2.09141 A6 2.09334 0.00000 0.00001 0.00000 0.00001 2.09335 A7 2.09514 0.00000 0.00002 -0.00004 -0.00002 2.09512 A8 2.10667 0.00000 0.00017 0.00002 0.00019 2.10685 A9 2.08075 0.00000 -0.00022 0.00002 -0.00020 2.08055 A10 2.08225 -0.00002 -0.00002 0.00001 -0.00001 2.08224 A11 2.10431 -0.00001 -0.00034 -0.00005 -0.00039 2.10392 A12 2.09619 0.00002 0.00037 0.00004 0.00041 2.09660 A13 2.09963 0.00000 -0.00002 0.00000 -0.00002 2.09961 A14 2.09368 0.00000 -0.00001 0.00002 0.00001 2.09368 A15 2.08985 0.00000 0.00003 -0.00001 0.00001 2.08986 A16 2.09813 0.00001 0.00002 0.00001 0.00002 2.09815 A17 2.09281 -0.00001 -0.00003 0.00001 -0.00002 2.09280 A18 2.09224 0.00000 0.00001 -0.00002 -0.00001 2.09223 A19 1.77645 0.00002 -0.00001 0.00003 0.00001 1.77647 A20 1.80214 -0.00004 -0.00032 0.00009 -0.00023 1.80191 A21 1.91187 -0.00001 0.00019 -0.00004 0.00015 1.91201 A22 1.96471 0.00000 0.00007 -0.00001 0.00006 1.96478 A23 1.97785 0.00000 -0.00002 0.00004 0.00003 1.97787 A24 1.90095 0.00002 0.00009 -0.00004 0.00005 1.90100 A25 1.90219 0.00000 0.00007 -0.00001 0.00006 1.90225 A26 1.91535 0.00000 -0.00003 -0.00004 -0.00007 1.91529 A27 1.79485 -0.00002 -0.00022 0.00006 -0.00016 1.79469 A28 1.98218 -0.00005 -0.00090 -0.00008 -0.00098 1.98120 A29 1.96130 0.00003 0.00049 0.00004 0.00053 1.96182 A30 1.91763 0.00003 0.00046 0.00007 0.00053 1.91816 A31 1.87211 -0.00002 -0.00019 -0.00006 -0.00025 1.87186 A32 1.89494 0.00001 0.00010 0.00006 0.00016 1.89510 A33 1.82815 0.00000 0.00010 -0.00002 0.00008 1.82824 A34 2.08373 0.00001 0.00038 0.00001 0.00039 2.08412 D1 0.01307 0.00000 0.00013 0.00007 0.00020 0.01327 D2 -3.12623 0.00001 0.00012 0.00002 0.00013 -3.12609 D3 -3.13438 0.00000 0.00007 0.00006 0.00013 -3.13425 D4 0.00951 0.00000 0.00006 0.00000 0.00006 0.00957 D5 -0.01080 0.00000 -0.00005 -0.00001 -0.00006 -0.01086 D6 3.13236 0.00000 -0.00008 -0.00006 -0.00014 3.13222 D7 3.13665 0.00000 0.00001 0.00001 0.00002 3.13666 D8 -0.00338 0.00000 -0.00003 -0.00004 -0.00006 -0.00344 D9 -0.00031 0.00000 -0.00010 -0.00010 -0.00020 -0.00050 D10 -3.10350 0.00002 0.00076 0.00011 0.00086 -3.10264 D11 3.13898 0.00000 -0.00009 -0.00004 -0.00013 3.13886 D12 0.03579 0.00002 0.00077 0.00017 0.00093 0.03672 D13 -0.01460 0.00000 -0.00001 0.00006 0.00004 -0.01456 D14 3.09545 0.00000 0.00039 0.00004 0.00043 3.09588 D15 3.08916 -0.00002 -0.00085 -0.00014 -0.00099 3.08817 D16 -0.08397 -0.00002 -0.00044 -0.00016 -0.00060 -0.08457 D17 -1.89083 -0.00001 -0.00137 -0.00024 -0.00161 -1.89244 D18 0.27784 -0.00001 -0.00122 -0.00023 -0.00145 0.27639 D19 2.26399 -0.00002 -0.00144 -0.00015 -0.00160 2.26240 D20 1.28884 0.00001 -0.00052 -0.00004 -0.00056 1.28828 D21 -2.82567 0.00001 -0.00038 -0.00002 -0.00040 -2.82607 D22 -0.83952 0.00000 -0.00060 0.00005 -0.00055 -0.84007 D23 0.01690 0.00000 0.00010 0.00000 0.00010 0.01700 D24 -3.13349 0.00000 0.00014 0.00002 0.00016 -3.13333 D25 -3.09330 0.00000 -0.00030 0.00003 -0.00027 -3.09357 D26 0.03948 0.00000 -0.00025 0.00004 -0.00021 0.03928 D27 0.70504 0.00000 0.00267 0.00019 0.00285 0.70790 D28 2.83413 -0.00003 0.00211 0.00007 0.00218 2.83631 D29 -1.42103 0.00000 0.00282 0.00011 0.00294 -1.41809 D30 -2.46834 0.00001 0.00307 0.00017 0.00323 -2.46510 D31 -0.33925 -0.00002 0.00251 0.00005 0.00256 -0.33669 D32 1.68877 0.00001 0.00323 0.00009 0.00332 1.69209 D33 -0.00428 0.00000 -0.00007 -0.00003 -0.00009 -0.00437 D34 3.13575 0.00000 -0.00003 0.00002 -0.00002 3.13573 D35 -3.13708 0.00000 -0.00011 -0.00004 -0.00015 -3.13724 D36 0.00294 0.00000 -0.00008 0.00000 -0.00008 0.00286 D37 -0.41201 -0.00002 -0.00370 -0.00011 -0.00382 -0.41583 D38 -2.58989 -0.00001 -0.00358 -0.00006 -0.00364 -2.59353 D39 1.72664 -0.00001 -0.00365 -0.00004 -0.00369 1.72296 D40 -2.39453 -0.00001 -0.00379 -0.00011 -0.00390 -2.39843 D41 1.71077 0.00000 -0.00367 -0.00006 -0.00372 1.70705 D42 -0.25587 0.00000 -0.00374 -0.00003 -0.00377 -0.25965 D43 -0.46892 0.00002 0.00320 0.00000 0.00320 -0.46572 D44 1.43033 -0.00001 0.00290 0.00010 0.00300 1.43333 D45 1.10500 0.00000 -0.00128 0.00004 -0.00125 1.10376 D46 -1.05301 -0.00001 -0.00141 0.00010 -0.00131 -1.05432 D47 -3.07530 0.00000 -0.00137 0.00010 -0.00128 -3.07658 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010408 0.001800 NO RMS Displacement 0.001783 0.001200 NO Predicted change in Energy=-1.193428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.723342 3.947367 -0.274132 2 6 0 5.112763 4.016641 -0.156586 3 6 0 5.752357 5.260101 -0.072703 4 6 0 4.994291 6.446765 -0.107365 5 6 0 3.597804 6.367159 -0.244278 6 6 0 2.967909 5.124406 -0.324358 7 1 0 3.228885 2.979465 -0.332197 8 1 0 5.700944 3.099878 -0.132186 9 1 0 3.002419 7.277534 -0.280026 10 1 0 1.884630 5.070638 -0.424879 11 16 0 7.252784 7.894206 -0.866229 12 6 0 7.250062 5.348965 0.003868 13 1 0 7.606910 5.655309 1.006047 14 1 0 7.761121 4.409791 -0.289586 15 6 0 5.654079 7.767508 0.038696 16 1 0 5.013631 8.599370 -0.308977 17 1 0 5.837899 7.982213 1.115140 18 8 0 7.710953 6.282810 -0.980209 19 8 0 8.124201 8.585373 0.087211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396104 0.000000 3 C 2.425025 1.400825 0.000000 4 C 2.808934 2.433508 1.408559 0.000000 5 C 2.423230 2.797807 2.428398 1.405439 0.000000 6 C 1.399508 2.419853 2.799088 2.429391 1.395570 7 H 1.088437 2.157676 3.411239 3.897355 3.408857 8 H 2.156222 1.089499 2.161653 3.420764 3.887273 9 H 3.407313 3.886157 3.416896 2.165074 1.088368 10 H 2.159937 3.406426 3.888347 3.415338 2.156050 11 S 5.327765 4.485398 3.133604 2.787786 4.009685 12 C 3.805195 2.523664 1.502291 2.511183 3.799643 13 H 4.431481 3.202767 2.181572 2.948197 4.259456 14 H 4.064201 2.680682 2.192076 3.440613 4.600712 15 C 4.291746 3.794754 2.511804 1.483582 2.503861 16 H 4.827752 4.586334 3.428157 2.162112 2.644148 17 H 4.762500 4.227159 2.971226 2.136304 3.078058 18 O 4.674812 3.544639 2.388639 2.858144 4.179318 19 O 6.403844 5.477363 4.087621 3.795766 5.051597 6 7 8 9 10 6 C 0.000000 7 H 2.160774 0.000000 8 H 3.406629 2.483058 0.000000 9 H 2.153861 4.304348 4.975611 0.000000 10 H 1.089262 2.487693 4.305092 2.478069 0.000000 11 S 5.130845 6.374295 5.092407 4.334688 6.081481 12 C 4.300580 4.679458 2.734350 4.673591 5.389727 13 H 4.855117 5.302654 3.385042 5.048459 5.927384 14 H 4.846314 4.752769 2.446421 5.556014 5.915080 15 C 3.785935 5.380008 4.670992 2.715320 4.657978 16 H 4.032442 5.896541 5.545094 2.406878 4.717630 17 H 4.298378 5.824880 5.041010 3.237747 5.145606 18 O 4.926307 5.605438 3.858800 4.863129 5.976938 19 O 6.223747 7.454276 6.000914 5.298864 7.179683 11 12 13 14 15 11 S 0.000000 12 C 2.689857 0.000000 13 H 2.939980 1.107046 0.000000 14 H 3.568203 1.108757 1.803818 0.000000 15 C 1.841412 2.897883 3.034913 3.977644 0.000000 16 H 2.412798 3.957857 4.137858 5.010154 1.105914 17 H 2.436282 3.187967 2.925027 4.293511 1.112933 18 O 1.679139 1.432792 2.085616 1.996917 2.733719 19 O 1.464967 3.353417 3.114020 4.208240 2.602453 16 17 18 19 16 H 0.000000 17 H 1.757387 0.000000 18 O 3.618362 3.284325 0.000000 19 O 3.135731 2.578298 2.571372 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 -3.168651 0.455834 0.086830 2 6 0 -2.060229 1.284363 -0.097687 3 6 0 -0.779391 0.731257 -0.223528 4 6 0 -0.605322 -0.665218 -0.163576 5 6 0 -1.724937 -1.489830 0.040718 6 6 0 -2.998023 -0.931183 0.162290 7 1 0 -4.163341 0.888364 0.177400 8 1 0 -2.192655 2.364886 -0.141749 9 1 0 -1.601640 -2.569751 0.096519 10 1 0 -3.861685 -1.577135 0.315013 11 16 0 2.087410 -0.325047 0.472999 12 6 0 0.426599 1.614593 -0.372479 13 1 0 0.853566 1.582254 -1.393363 14 1 0 0.234128 2.670716 -0.095169 15 6 0 0.737636 -1.266485 -0.353199 16 1 0 0.789564 -2.307290 0.017034 17 1 0 0.969882 -1.340101 -1.439138 18 8 0 1.418301 1.211312 0.579774 19 8 0 3.157640 -0.325208 -0.527368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255023 0.6885774 0.5673159 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 341.1012343721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000041 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789678033738E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9977 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 0.000000259 -0.000000394 -0.000000862 2 6 -0.000000740 0.000000265 -0.000002331 3 6 0.000013562 0.000006541 0.000013601 4 6 -0.000002468 -0.000014773 -0.000004416 5 6 -0.000000920 0.000001141 0.000000024 6 6 -0.000000852 -0.000001037 -0.000000596 7 1 -0.000000191 -0.000000269 0.000000256 8 1 0.000000134 -0.000000124 0.000000425 9 1 -0.000000009 0.000000278 -0.000000267 10 1 -0.000000239 -0.000000107 0.000000005 11 16 0.000012539 0.000007075 -0.000009349 12 6 -0.000011049 0.000007357 -0.000011637 13 1 -0.000002232 -0.000002136 -0.000002041 14 1 0.000000213 0.000002680 -0.000001034 15 6 -0.000010811 0.000012223 0.000010604 16 1 0.000005968 -0.000003410 -0.000001913 17 1 -0.000000096 -0.000000935 0.000003473 18 8 0.000000689 -0.000014250 0.000006231 19 8 -0.000003756 -0.000000125 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014773 RMS 0.000005916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012933 RMS 0.000002911 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 15 16 17 18 19 20 DE= -2.36D-07 DEPred=-1.19D-07 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.31D-02 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 1 0 0 -1 0 1 0 Eigenvalues --- 0.00113 0.00666 0.00732 0.01088 0.01222 Eigenvalues --- 0.01911 0.02055 0.02401 0.02510 0.02697 Eigenvalues --- 0.03093 0.03599 0.03898 0.04175 0.04883 Eigenvalues --- 0.06288 0.08545 0.09217 0.10471 0.10927 Eigenvalues --- 0.10950 0.11091 0.11147 0.11546 0.11978 Eigenvalues --- 0.14872 0.15225 0.15599 0.16176 0.16971 Eigenvalues --- 0.17542 0.21553 0.23140 0.25834 0.26020 Eigenvalues --- 0.27098 0.27470 0.28542 0.29210 0.29916 Eigenvalues --- 0.31650 0.33956 0.44122 0.45058 0.47889 Eigenvalues --- 0.50919 0.53078 0.57438 0.59053 0.62155 Eigenvalues --- 0.70166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.61584495D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09207 -0.11284 -0.03641 0.08333 -0.02614 Iteration 1 RMS(Cart)= 0.00005389 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R2 2.64469 0.00000 0.00000 0.00001 0.00001 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64718 0.00000 0.00000 0.00001 0.00001 2.64719 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R6 2.66179 0.00000 0.00001 -0.00002 -0.00002 2.66177 R7 2.83892 -0.00001 -0.00001 -0.00002 -0.00002 2.83890 R8 2.65589 0.00000 0.00000 0.00001 0.00001 2.65590 R9 2.80356 0.00001 0.00001 0.00000 0.00002 2.80358 R10 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R11 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 3.47976 0.00001 0.00004 0.00004 0.00008 3.47985 R14 3.17311 0.00001 -0.00003 0.00004 0.00001 3.17313 R15 2.76839 0.00000 0.00000 0.00000 -0.00001 2.76838 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.09525 0.00000 0.00000 0.00000 0.00001 2.09525 R18 2.70759 -0.00001 -0.00001 -0.00001 -0.00002 2.70756 R19 2.08987 -0.00001 -0.00002 -0.00001 -0.00003 2.08985 R20 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A1 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A3 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A4 2.09842 0.00000 0.00000 0.00000 0.00001 2.09843 A5 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A6 2.09335 0.00000 0.00000 0.00000 0.00000 2.09334 A7 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09511 A8 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10685 A9 2.08055 0.00000 0.00000 0.00001 0.00001 2.08057 A10 2.08224 0.00000 0.00000 0.00002 0.00001 2.08225 A11 2.10392 0.00000 0.00000 -0.00001 -0.00001 2.10391 A12 2.09660 0.00000 0.00001 -0.00001 0.00000 2.09660 A13 2.09961 0.00000 0.00000 -0.00001 0.00000 2.09960 A14 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A15 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A18 2.09223 0.00000 0.00000 0.00000 0.00000 2.09224 A19 1.77647 0.00000 -0.00001 -0.00001 -0.00001 1.77646 A20 1.80191 0.00000 -0.00004 0.00000 -0.00004 1.80187 A21 1.91201 0.00000 0.00005 -0.00002 0.00003 1.91205 A22 1.96478 0.00000 0.00001 -0.00002 -0.00001 1.96477 A23 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A24 1.90100 0.00001 0.00000 0.00004 0.00004 1.90104 A25 1.90225 0.00000 0.00001 -0.00002 -0.00001 1.90224 A26 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A27 1.79469 0.00000 -0.00001 -0.00002 -0.00004 1.79466 A28 1.98120 0.00000 -0.00004 0.00000 -0.00003 1.98117 A29 1.96182 0.00000 0.00002 0.00000 0.00002 1.96184 A30 1.91816 0.00000 0.00002 -0.00002 0.00000 1.91816 A31 1.87186 0.00000 -0.00004 0.00000 -0.00005 1.87181 A32 1.89510 0.00000 0.00002 -0.00001 0.00000 1.89510 A33 1.82824 0.00000 0.00002 0.00003 0.00006 1.82829 A34 2.08412 0.00000 0.00002 0.00000 0.00001 2.08414 D1 0.01327 0.00000 0.00002 -0.00002 0.00000 0.01328 D2 -3.12609 0.00000 0.00001 -0.00001 0.00000 -3.12609 D3 -3.13425 0.00000 0.00002 -0.00001 0.00001 -3.13424 D4 0.00957 0.00000 0.00001 0.00000 0.00000 0.00957 D5 -0.01086 0.00000 -0.00001 0.00000 -0.00001 -0.01087 D6 3.13222 0.00000 -0.00002 0.00002 -0.00001 3.13222 D7 3.13666 0.00000 -0.00001 -0.00001 -0.00001 3.13665 D8 -0.00344 0.00000 -0.00001 0.00001 -0.00001 -0.00345 D9 -0.00050 0.00000 -0.00002 0.00001 0.00000 -0.00051 D10 -3.10264 0.00000 0.00010 0.00002 0.00012 -3.10252 D11 3.13886 0.00000 0.00000 0.00001 0.00000 3.13886 D12 0.03672 0.00000 0.00011 0.00001 0.00012 0.03684 D13 -0.01456 0.00000 0.00000 0.00001 0.00001 -0.01455 D14 3.09588 0.00000 0.00002 -0.00001 0.00001 3.09589 D15 3.08817 0.00000 -0.00012 0.00000 -0.00011 3.08806 D16 -0.08457 0.00000 -0.00009 -0.00002 -0.00011 -0.08468 D17 -1.89244 0.00000 -0.00006 0.00005 -0.00001 -1.89245 D18 0.27639 0.00000 -0.00004 0.00001 -0.00003 0.27636 D19 2.26240 0.00000 -0.00006 0.00001 -0.00005 2.26235 D20 1.28828 0.00000 0.00006 0.00005 0.00011 1.28839 D21 -2.82607 0.00000 0.00007 0.00002 0.00009 -2.82598 D22 -0.84007 0.00000 0.00005 0.00002 0.00007 -0.83999 D23 0.01700 0.00000 0.00002 -0.00003 -0.00001 0.01699 D24 -3.13333 0.00000 0.00002 -0.00002 0.00000 -3.13333 D25 -3.09357 0.00000 -0.00001 0.00000 -0.00001 -3.09358 D26 0.03928 0.00000 0.00000 0.00000 0.00000 0.03928 D27 0.70790 0.00000 0.00008 0.00002 0.00010 0.70800 D28 2.83631 0.00000 0.00001 0.00002 0.00003 2.83634 D29 -1.41809 0.00000 0.00007 0.00005 0.00012 -1.41798 D30 -2.46510 0.00000 0.00010 0.00000 0.00010 -2.46500 D31 -0.33669 0.00000 0.00004 0.00000 0.00003 -0.33665 D32 1.69209 0.00000 0.00009 0.00002 0.00012 1.69221 D33 -0.00437 0.00000 -0.00001 0.00002 0.00001 -0.00436 D34 3.13573 0.00000 0.00000 0.00001 0.00001 3.13574 D35 -3.13724 0.00000 -0.00002 0.00002 0.00000 -3.13724 D36 0.00286 0.00000 -0.00001 0.00000 0.00000 0.00286 D37 -0.41583 0.00000 -0.00004 -0.00004 -0.00007 -0.41590 D38 -2.59353 0.00000 -0.00001 -0.00004 -0.00005 -2.59358 D39 1.72296 0.00000 -0.00002 -0.00007 -0.00009 1.72287 D40 -2.39843 0.00000 -0.00008 -0.00002 -0.00010 -2.39853 D41 1.70705 0.00000 -0.00005 -0.00002 -0.00007 1.70698 D42 -0.25965 0.00000 -0.00006 -0.00005 -0.00011 -0.25976 D43 -0.46572 0.00000 0.00001 0.00007 0.00007 -0.46565 D44 1.43333 0.00000 -0.00002 0.00006 0.00004 1.43337 D45 1.10376 0.00000 0.00000 -0.00006 -0.00006 1.10369 D46 -1.05432 0.00000 -0.00001 -0.00008 -0.00009 -1.05441 D47 -3.07658 0.00000 -0.00001 -0.00005 -0.00006 -3.07664 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.252881D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,15) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,15) 1.8414 -DE/DX = 0.0 ! ! R14 R(11,18) 1.6791 -DE/DX = 0.0 ! ! R15 R(11,19) 1.465 -DE/DX = 0.0 ! ! R16 R(12,13) 1.107 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1088 -DE/DX = 0.0 ! ! R18 R(12,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1059 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9002 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0479 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0511 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2309 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.829 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.94 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0414 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.7138 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.2068 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3036 -DE/DX = 0.0 ! ! A11 A(3,4,15) 120.5459 -DE/DX = 0.0 ! ! A12 A(5,4,15) 120.1264 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2986 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9591 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7404 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2153 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9085 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8762 -DE/DX = 0.0 ! ! A19 A(15,11,18) 101.7841 -DE/DX = 0.0 ! ! A20 A(15,11,19) 103.2418 -DE/DX = 0.0 ! ! A21 A(18,11,19) 109.5503 -DE/DX = 0.0 ! ! A22 A(3,12,13) 112.5735 -DE/DX = 0.0 ! ! A23 A(3,12,14) 113.3238 -DE/DX = 0.0 ! ! A24 A(3,12,18) 108.9194 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.9909 -DE/DX = 0.0 ! ! A26 A(13,12,18) 109.7378 -DE/DX = 0.0 ! ! A27 A(14,12,18) 102.8283 -DE/DX = 0.0 ! ! A28 A(4,15,11) 113.5144 -DE/DX = 0.0 ! ! A29 A(4,15,16) 112.4041 -DE/DX = 0.0 ! ! A30 A(4,15,17) 109.9025 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.2496 -DE/DX = 0.0 ! ! A32 A(11,15,17) 108.5811 -DE/DX = 0.0 ! ! A33 A(16,15,17) 104.7502 -DE/DX = 0.0 ! ! A34 A(11,18,12) 119.4115 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7605 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.1119 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5792 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.5484 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6222 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4632 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7175 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1971 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0289 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -177.7682 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8433 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 2.1041 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8342 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) 177.3811 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 176.9391 -DE/DX = 0.0 ! ! D16 D(12,3,4,15) -4.8456 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -108.4288 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 15.8361 -DE/DX = 0.0 ! ! D19 D(2,3,12,18) 129.6257 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 73.8132 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -161.9218 -DE/DX = 0.0 ! ! D22 D(4,3,12,18) -48.1323 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9742 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5268 -DE/DX = 0.0 ! ! D25 D(15,4,5,6) -177.2487 -DE/DX = 0.0 ! ! D26 D(15,4,5,9) 2.2503 -DE/DX = 0.0 ! ! D27 D(3,4,15,11) 40.5595 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 162.5087 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) -81.2508 -DE/DX = 0.0 ! ! D30 D(5,4,15,11) -141.24 -DE/DX = 0.0 ! ! D31 D(5,4,15,16) -19.2908 -DE/DX = 0.0 ! ! D32 D(5,4,15,17) 96.9498 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2505 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.6641 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7505 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1641 -DE/DX = 0.0 ! ! D37 D(18,11,15,4) -23.8251 -DE/DX = 0.0 ! ! D38 D(18,11,15,16) -148.5983 -DE/DX = 0.0 ! ! D39 D(18,11,15,17) 98.7183 -DE/DX = 0.0 ! ! D40 D(19,11,15,4) -137.42 -DE/DX = 0.0 ! ! D41 D(19,11,15,16) 97.8068 -DE/DX = 0.0 ! ! D42 D(19,11,15,17) -14.8766 -DE/DX = 0.0 ! ! D43 D(15,11,18,12) -26.6839 -DE/DX = 0.0 ! ! D44 D(19,11,18,12) 82.1237 -DE/DX = 0.0 ! ! D45 D(3,12,18,11) 63.2406 -DE/DX = 0.0 ! ! D46 D(13,12,18,11) -60.4081 -DE/DX = 0.0 ! ! D47 D(14,12,18,11) -176.2751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.723342 3.947367 -0.274132 2 6 0 5.112763 4.016641 -0.156586 3 6 0 5.752357 5.260101 -0.072703 4 6 0 4.994291 6.446765 -0.107365 5 6 0 3.597804 6.367159 -0.244278 6 6 0 2.967909 5.124406 -0.324358 7 1 0 3.228885 2.979465 -0.332197 8 1 0 5.700944 3.099878 -0.132186 9 1 0 3.002419 7.277534 -0.280026 10 1 0 1.884630 5.070638 -0.424879 11 16 0 7.252784 7.894206 -0.866229 12 6 0 7.250062 5.348965 0.003868 13 1 0 7.606910 5.655309 1.006047 14 1 0 7.761121 4.409791 -0.289586 15 6 0 5.654079 7.767508 0.038696 16 1 0 5.013631 8.599370 -0.308977 17 1 0 5.837899 7.982213 1.115140 18 8 0 7.710953 6.282810 -0.980209 19 8 0 8.124201 8.585373 0.087211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396104 0.000000 3 C 2.425025 1.400825 0.000000 4 C 2.808934 2.433508 1.408559 0.000000 5 C 2.423230 2.797807 2.428398 1.405439 0.000000 6 C 1.399508 2.419853 2.799088 2.429391 1.395570 7 H 1.088437 2.157676 3.411239 3.897355 3.408857 8 H 2.156222 1.089499 2.161653 3.420764 3.887273 9 H 3.407313 3.886157 3.416896 2.165074 1.088368 10 H 2.159937 3.406426 3.888347 3.415338 2.156050 11 S 5.327765 4.485398 3.133604 2.787786 4.009685 12 C 3.805195 2.523664 1.502291 2.511183 3.799643 13 H 4.431481 3.202767 2.181572 2.948197 4.259456 14 H 4.064201 2.680682 2.192076 3.440613 4.600712 15 C 4.291746 3.794754 2.511804 1.483582 2.503861 16 H 4.827752 4.586334 3.428157 2.162112 2.644148 17 H 4.762500 4.227159 2.971226 2.136304 3.078058 18 O 4.674812 3.544639 2.388639 2.858144 4.179318 19 O 6.403844 5.477363 4.087621 3.795766 5.051597 6 7 8 9 10 6 C 0.000000 7 H 2.160774 0.000000 8 H 3.406629 2.483058 0.000000 9 H 2.153861 4.304348 4.975611 0.000000 10 H 1.089262 2.487693 4.305092 2.478069 0.000000 11 S 5.130845 6.374295 5.092407 4.334688 6.081481 12 C 4.300580 4.679458 2.734350 4.673591 5.389727 13 H 4.855117 5.302654 3.385042 5.048459 5.927384 14 H 4.846314 4.752769 2.446421 5.556014 5.915080 15 C 3.785935 5.380008 4.670992 2.715320 4.657978 16 H 4.032442 5.896541 5.545094 2.406878 4.717630 17 H 4.298378 5.824880 5.041010 3.237747 5.145606 18 O 4.926307 5.605438 3.858800 4.863129 5.976938 19 O 6.223747 7.454276 6.000914 5.298864 7.179683 11 12 13 14 15 11 S 0.000000 12 C 2.689857 0.000000 13 H 2.939980 1.107046 0.000000 14 H 3.568203 1.108757 1.803818 0.000000 15 C 1.841412 2.897883 3.034913 3.977644 0.000000 16 H 2.412798 3.957857 4.137858 5.010154 1.105914 17 H 2.436282 3.187967 2.925027 4.293511 1.112933 18 O 1.679139 1.432792 2.085616 1.996917 2.733719 19 O 1.464967 3.353417 3.114020 4.208240 2.602453 16 17 18 19 16 H 0.000000 17 H 1.757387 0.000000 18 O 3.618362 3.284325 0.000000 19 O 3.135731 2.578298 2.571372 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 -3.168651 0.455834 0.086830 2 6 0 -2.060229 1.284363 -0.097687 3 6 0 -0.779391 0.731257 -0.223528 4 6 0 -0.605322 -0.665218 -0.163576 5 6 0 -1.724937 -1.489830 0.040718 6 6 0 -2.998023 -0.931183 0.162290 7 1 0 -4.163341 0.888364 0.177400 8 1 0 -2.192655 2.364886 -0.141749 9 1 0 -1.601640 -2.569751 0.096519 10 1 0 -3.861685 -1.577135 0.315013 11 16 0 2.087410 -0.325047 0.472999 12 6 0 0.426599 1.614593 -0.372479 13 1 0 0.853566 1.582254 -1.393363 14 1 0 0.234128 2.670716 -0.095169 15 6 0 0.737636 -1.266485 -0.353199 16 1 0 0.789564 -2.307290 0.017034 17 1 0 0.969882 -1.340101 -1.439138 18 8 0 1.418301 1.211312 0.579774 19 8 0 3.157640 -0.325208 -0.527368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255023 0.6885774 0.5673159 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904292 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207568 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854125 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779643 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.020727 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861597 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845420 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611956 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811353 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.790841 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558798 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.703599 Mulliken charges: 1 1 C -0.166730 2 C -0.125092 3 C -0.100449 4 C 0.095708 5 C -0.207568 6 C -0.111164 7 H 0.150859 8 H 0.148907 9 H 0.153589 10 H 0.145875 11 S 1.220357 12 C -0.020727 13 H 0.138403 14 H 0.154580 15 C -0.611956 16 H 0.188647 17 H 0.209159 18 O -0.558798 19 O -0.703599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015871 2 C 0.023816 3 C -0.100449 4 C 0.095708 5 C -0.053979 6 C 0.034711 11 S 1.220357 12 C 0.272256 15 C -0.214150 18 O -0.558798 19 O -0.703599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9710 Y= -0.9225 Z= 0.8325 Tot= 4.1608 N-N= 3.411012343721D+02 E-N=-6.104200469198D+02 KE=-3.436850156896D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C8H8O2S1|VL915|19-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine|| xylylene minimum||0,1|C,3.7233424969,3.9473671701,-0.2741324273|C,5.11 27628901,4.0166407778,-0.1565857397|C,5.752357302,5.2601008632,-0.0727 029145|C,4.9942912682,6.4467650183,-0.1073649989|C,3.597804184,6.36715 90344,-0.2442778752|C,2.9679094976,5.124406256,-0.3243579427|H,3.22888 54055,2.9794647276,-0.332196731|H,5.7009440458,3.0998776707,-0.1321860 971|H,3.0024190351,7.2775343092,-0.2800264862|H,1.8846296431,5.0706377 998,-0.4248792608|S,7.2527844216,7.8942058705,-0.8662292854|C,7.250062 1284,5.3489645598,0.0038675493|H,7.6069098253,5.6553093586,1.006046631 8|H,7.7611211684,4.4097911489,-0.2895855036|C,5.6540794513,7.767507724 1,0.0386956197|H,5.0136314408,8.599370095,-0.3089766624|H,5.8378985997 ,7.9822130943,1.1151402026|O,7.710952567,6.2828098914,-0.9802092352|O, 8.1242013792,8.5853726401,0.0872109067||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0789678|RMSD=4.684e-009|RMSF=5.916e-006|Dipole=-1.4491287,- 0.718581,-0.2518854|PG=C01 [X(C8H8O2S1)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:28:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" ---------------- xylylene minimum ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.7233424969,3.9473671701,-0.2741324273 C,0,5.1127628901,4.0166407778,-0.1565857397 C,0,5.752357302,5.2601008632,-0.0727029145 C,0,4.9942912682,6.4467650183,-0.1073649989 C,0,3.597804184,6.3671590344,-0.2442778752 C,0,2.9679094976,5.124406256,-0.3243579427 H,0,3.2288854055,2.9794647276,-0.332196731 H,0,5.7009440458,3.0998776707,-0.1321860971 H,0,3.0024190351,7.2775343092,-0.2800264862 H,0,1.8846296431,5.0706377998,-0.4248792608 S,0,7.2527844216,7.8942058705,-0.8662292854 C,0,7.2500621284,5.3489645598,0.0038675493 H,0,7.6069098253,5.6553093586,1.0060466318 H,0,7.7611211684,4.4097911489,-0.2895855036 C,0,5.6540794513,7.7675077241,0.0386956197 H,0,5.0136314408,8.599370095,-0.3089766624 H,0,5.8378985997,7.9822130943,1.1151402026 O,0,7.710952567,6.2828098914,-0.9802092352 O,0,8.1242013792,8.5853726401,0.0872109067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.8414 calculate D2E/DX2 analytically ! ! R14 R(11,18) 1.6791 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.107 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.4328 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1059 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1129 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9002 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0479 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0511 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2309 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.829 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.94 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0414 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.7138 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.2068 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3036 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 120.5459 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 120.1264 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2986 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9591 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7404 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2153 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9085 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8762 calculate D2E/DX2 analytically ! ! A19 A(15,11,18) 101.7841 calculate D2E/DX2 analytically ! ! A20 A(15,11,19) 103.2418 calculate D2E/DX2 analytically ! ! A21 A(18,11,19) 109.5503 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 112.5735 calculate D2E/DX2 analytically ! ! A23 A(3,12,14) 113.3238 calculate D2E/DX2 analytically ! ! A24 A(3,12,18) 108.9194 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.9909 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 109.7378 calculate D2E/DX2 analytically ! ! A27 A(14,12,18) 102.8283 calculate D2E/DX2 analytically ! ! A28 A(4,15,11) 113.5144 calculate D2E/DX2 analytically ! ! A29 A(4,15,16) 112.4041 calculate D2E/DX2 analytically ! ! A30 A(4,15,17) 109.9025 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 107.2496 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 108.5811 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 104.7502 calculate D2E/DX2 analytically ! ! A34 A(11,18,12) 119.4115 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7605 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1119 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5792 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.5484 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6222 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4632 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7175 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1971 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0289 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -177.7682 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8433 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 2.1041 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8342 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) 177.3811 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 176.9391 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,15) -4.8456 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -108.4288 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 15.8361 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,18) 129.6257 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 73.8132 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -161.9218 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,18) -48.1323 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9742 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5268 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,6) -177.2487 calculate D2E/DX2 analytically ! ! D26 D(15,4,5,9) 2.2503 calculate D2E/DX2 analytically ! ! D27 D(3,4,15,11) 40.5595 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,16) 162.5087 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,17) -81.2508 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,11) -141.24 calculate D2E/DX2 analytically ! ! D31 D(5,4,15,16) -19.2908 calculate D2E/DX2 analytically ! ! D32 D(5,4,15,17) 96.9498 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2505 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.6641 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.7505 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1641 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,4) -23.8251 calculate D2E/DX2 analytically ! ! D38 D(18,11,15,16) -148.5983 calculate D2E/DX2 analytically ! ! D39 D(18,11,15,17) 98.7183 calculate D2E/DX2 analytically ! ! D40 D(19,11,15,4) -137.42 calculate D2E/DX2 analytically ! ! D41 D(19,11,15,16) 97.8068 calculate D2E/DX2 analytically ! ! D42 D(19,11,15,17) -14.8766 calculate D2E/DX2 analytically ! ! D43 D(15,11,18,12) -26.6839 calculate D2E/DX2 analytically ! ! D44 D(19,11,18,12) 82.1237 calculate D2E/DX2 analytically ! ! D45 D(3,12,18,11) 63.2406 calculate D2E/DX2 analytically ! ! D46 D(13,12,18,11) -60.4081 calculate D2E/DX2 analytically ! ! D47 D(14,12,18,11) -176.2751 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.723342 3.947367 -0.274132 2 6 0 5.112763 4.016641 -0.156586 3 6 0 5.752357 5.260101 -0.072703 4 6 0 4.994291 6.446765 -0.107365 5 6 0 3.597804 6.367159 -0.244278 6 6 0 2.967909 5.124406 -0.324358 7 1 0 3.228885 2.979465 -0.332197 8 1 0 5.700944 3.099878 -0.132186 9 1 0 3.002419 7.277534 -0.280026 10 1 0 1.884630 5.070638 -0.424879 11 16 0 7.252784 7.894206 -0.866229 12 6 0 7.250062 5.348965 0.003868 13 1 0 7.606910 5.655309 1.006047 14 1 0 7.761121 4.409791 -0.289586 15 6 0 5.654079 7.767508 0.038696 16 1 0 5.013631 8.599370 -0.308977 17 1 0 5.837899 7.982213 1.115140 18 8 0 7.710953 6.282810 -0.980209 19 8 0 8.124201 8.585373 0.087211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396104 0.000000 3 C 2.425025 1.400825 0.000000 4 C 2.808934 2.433508 1.408559 0.000000 5 C 2.423230 2.797807 2.428398 1.405439 0.000000 6 C 1.399508 2.419853 2.799088 2.429391 1.395570 7 H 1.088437 2.157676 3.411239 3.897355 3.408857 8 H 2.156222 1.089499 2.161653 3.420764 3.887273 9 H 3.407313 3.886157 3.416896 2.165074 1.088368 10 H 2.159937 3.406426 3.888347 3.415338 2.156050 11 S 5.327765 4.485398 3.133604 2.787786 4.009685 12 C 3.805195 2.523664 1.502291 2.511183 3.799643 13 H 4.431481 3.202767 2.181572 2.948197 4.259456 14 H 4.064201 2.680682 2.192076 3.440613 4.600712 15 C 4.291746 3.794754 2.511804 1.483582 2.503861 16 H 4.827752 4.586334 3.428157 2.162112 2.644148 17 H 4.762500 4.227159 2.971226 2.136304 3.078058 18 O 4.674812 3.544639 2.388639 2.858144 4.179318 19 O 6.403844 5.477363 4.087621 3.795766 5.051597 6 7 8 9 10 6 C 0.000000 7 H 2.160774 0.000000 8 H 3.406629 2.483058 0.000000 9 H 2.153861 4.304348 4.975611 0.000000 10 H 1.089262 2.487693 4.305092 2.478069 0.000000 11 S 5.130845 6.374295 5.092407 4.334688 6.081481 12 C 4.300580 4.679458 2.734350 4.673591 5.389727 13 H 4.855117 5.302654 3.385042 5.048459 5.927384 14 H 4.846314 4.752769 2.446421 5.556014 5.915080 15 C 3.785935 5.380008 4.670992 2.715320 4.657978 16 H 4.032442 5.896541 5.545094 2.406878 4.717630 17 H 4.298378 5.824880 5.041010 3.237747 5.145606 18 O 4.926307 5.605438 3.858800 4.863129 5.976938 19 O 6.223747 7.454276 6.000914 5.298864 7.179683 11 12 13 14 15 11 S 0.000000 12 C 2.689857 0.000000 13 H 2.939980 1.107046 0.000000 14 H 3.568203 1.108757 1.803818 0.000000 15 C 1.841412 2.897883 3.034913 3.977644 0.000000 16 H 2.412798 3.957857 4.137858 5.010154 1.105914 17 H 2.436282 3.187967 2.925027 4.293511 1.112933 18 O 1.679139 1.432792 2.085616 1.996917 2.733719 19 O 1.464967 3.353417 3.114020 4.208240 2.602453 16 17 18 19 16 H 0.000000 17 H 1.757387 0.000000 18 O 3.618362 3.284325 0.000000 19 O 3.135731 2.578298 2.571372 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 -3.168651 0.455834 0.086830 2 6 0 -2.060229 1.284363 -0.097687 3 6 0 -0.779391 0.731257 -0.223528 4 6 0 -0.605322 -0.665218 -0.163576 5 6 0 -1.724937 -1.489830 0.040718 6 6 0 -2.998023 -0.931183 0.162290 7 1 0 -4.163341 0.888364 0.177400 8 1 0 -2.192655 2.364886 -0.141749 9 1 0 -1.601640 -2.569751 0.096519 10 1 0 -3.861685 -1.577135 0.315013 11 16 0 2.087410 -0.325047 0.472999 12 6 0 0.426599 1.614593 -0.372479 13 1 0 0.853566 1.582254 -1.393363 14 1 0 0.234128 2.670716 -0.095169 15 6 0 0.737636 -1.266485 -0.353199 16 1 0 0.789564 -2.307290 0.017034 17 1 0 0.969882 -1.340101 -1.439138 18 8 0 1.418301 1.211312 0.579774 19 8 0 3.157640 -0.325208 -0.527368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255023 0.6885774 0.5673159 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 341.1012343721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\minimum xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789678033707E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125091 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904292 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207568 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854125 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779643 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.020727 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861597 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845420 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611956 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811353 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.790841 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558798 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.703599 Mulliken charges: 1 1 C -0.166730 2 C -0.125091 3 C -0.100449 4 C 0.095708 5 C -0.207568 6 C -0.111164 7 H 0.150859 8 H 0.148907 9 H 0.153589 10 H 0.145875 11 S 1.220357 12 C -0.020727 13 H 0.138403 14 H 0.154580 15 C -0.611956 16 H 0.188647 17 H 0.209159 18 O -0.558798 19 O -0.703599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015871 2 C 0.023816 3 C -0.100449 4 C 0.095708 5 C -0.053979 6 C 0.034711 11 S 1.220357 12 C 0.272256 15 C -0.214150 18 O -0.558798 19 O -0.703599 APT charges: 1 1 C -0.263751 2 C -0.105651 3 C -0.146039 4 C 0.210366 5 C -0.271613 6 C -0.104367 7 H 0.194150 8 H 0.173438 9 H 0.180914 10 H 0.181975 11 S 1.587674 12 C 0.101606 13 H 0.108380 14 H 0.129593 15 C -0.821058 16 H 0.214085 17 H 0.207814 18 O -0.760378 19 O -0.817161 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069601 2 C 0.067787 3 C -0.146039 4 C 0.210366 5 C -0.090699 6 C 0.077608 11 S 1.587674 12 C 0.339578 15 C -0.399159 18 O -0.760378 19 O -0.817161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9710 Y= -0.9225 Z= 0.8325 Tot= 4.1608 N-N= 3.411012343721D+02 E-N=-6.104200469271D+02 KE=-3.436850156965D+01 Exact polarizability: 142.010 -3.483 102.855 -8.204 0.304 38.573 Approx polarizability: 106.385 -5.825 95.495 -10.283 0.280 30.852 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0580 -0.7582 -0.0649 0.7080 0.9583 1.2600 Low frequencies --- 46.0890 115.6956 147.1360 Diagonal vibrational polarizability: 36.8527224 35.4151352 54.2593541 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.0890 115.6956 147.1360 Red. masses -- 5.4260 4.9222 3.6128 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5102 3.4700 5.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.19 -0.04 -0.03 0.03 0.07 0.06 0.17 2 6 -0.01 0.00 0.10 -0.02 -0.01 0.20 0.09 0.01 0.10 3 6 -0.02 0.02 -0.06 -0.02 0.00 0.14 0.04 -0.05 -0.08 4 6 0.00 0.02 -0.13 -0.02 0.00 0.06 0.00 -0.06 -0.09 5 6 0.03 -0.01 -0.05 -0.04 -0.02 -0.16 -0.04 -0.02 -0.16 6 6 0.04 -0.02 0.11 -0.06 -0.05 -0.21 0.00 0.04 -0.03 7 1 0.02 -0.04 0.32 -0.04 -0.04 0.06 0.11 0.11 0.36 8 1 -0.03 0.00 0.16 -0.02 0.00 0.36 0.15 0.02 0.19 9 1 0.05 -0.01 -0.12 -0.05 -0.03 -0.31 -0.10 -0.03 -0.28 10 1 0.06 -0.04 0.17 -0.08 -0.07 -0.42 -0.03 0.07 -0.05 11 16 -0.09 -0.01 0.04 0.04 0.08 0.01 -0.02 0.02 0.05 12 6 -0.02 0.01 -0.14 -0.06 0.03 -0.01 0.07 -0.10 -0.16 13 1 -0.05 -0.05 -0.15 -0.23 0.03 -0.08 0.17 -0.32 -0.11 14 1 -0.01 0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 -0.39 15 6 0.01 0.09 -0.25 -0.01 -0.01 0.18 0.01 -0.09 0.09 16 1 0.05 0.01 -0.49 -0.02 0.05 0.36 -0.03 -0.03 0.27 17 1 0.06 0.34 -0.25 0.00 -0.20 0.19 0.10 -0.26 0.12 18 8 -0.01 0.05 -0.15 0.13 0.12 -0.19 -0.08 -0.01 0.04 19 8 0.14 -0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 -0.02 4 5 6 A A A Frequencies -- 236.6966 270.8224 296.5514 Red. masses -- 3.9001 4.8845 5.1587 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4629 3.1967 19.9489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.11 0.09 -0.06 -0.09 0.08 0.02 -0.03 2 6 0.01 0.01 0.13 0.08 0.00 0.10 0.11 -0.05 -0.05 3 6 -0.02 -0.04 0.14 0.08 0.03 0.06 0.11 -0.08 0.03 4 6 -0.04 -0.05 0.15 0.05 0.03 0.05 0.02 -0.09 -0.02 5 6 -0.07 0.00 0.13 0.12 -0.03 0.10 -0.02 -0.04 -0.01 6 6 -0.08 0.03 -0.12 0.09 -0.06 -0.08 0.01 0.02 0.05 7 1 -0.05 0.06 -0.29 0.06 -0.09 -0.22 0.10 0.07 -0.06 8 1 0.07 0.03 0.23 0.05 0.00 0.21 0.15 -0.04 -0.10 9 1 -0.10 0.00 0.24 0.17 -0.02 0.20 -0.07 -0.05 -0.03 10 1 -0.13 0.05 -0.31 0.08 -0.07 -0.20 -0.01 0.07 0.13 11 16 0.02 -0.05 -0.03 -0.12 0.01 0.08 -0.15 -0.06 -0.01 12 6 0.02 -0.13 -0.09 0.09 0.00 -0.07 -0.03 0.12 0.13 13 1 -0.05 -0.37 -0.12 0.13 -0.21 -0.06 -0.17 0.49 0.05 14 1 0.11 -0.06 -0.31 0.12 0.06 -0.29 -0.19 0.02 0.46 15 6 -0.02 0.02 -0.08 0.01 0.06 -0.10 -0.03 -0.17 -0.01 16 1 0.05 -0.04 -0.27 0.07 -0.04 -0.41 -0.04 -0.14 0.10 17 1 -0.14 0.24 -0.12 0.04 0.37 -0.13 -0.03 -0.29 0.00 18 8 0.04 -0.02 -0.07 0.04 0.10 0.04 0.21 0.13 -0.16 19 8 0.11 0.21 0.07 -0.29 -0.10 -0.12 -0.07 0.19 0.08 7 8 9 A A A Frequencies -- 341.1216 351.3964 431.1445 Red. masses -- 3.8789 4.5254 3.4635 Frc consts -- 0.2659 0.3292 0.3793 IR Inten -- 7.6003 13.1032 39.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 -0.07 -0.07 0.07 -0.04 0.07 0.03 2 6 -0.07 0.05 0.10 -0.14 0.00 -0.15 -0.01 0.01 0.05 3 6 -0.03 0.16 -0.05 -0.06 0.11 0.06 -0.05 -0.07 -0.14 4 6 0.06 0.18 -0.01 -0.04 0.11 0.04 0.04 -0.05 -0.07 5 6 0.16 0.08 0.07 0.00 0.02 -0.15 0.00 0.03 0.08 6 6 0.10 -0.06 -0.07 -0.01 -0.07 0.08 -0.01 0.06 -0.07 7 1 -0.04 -0.17 -0.02 -0.08 -0.12 0.16 -0.02 0.07 0.12 8 1 -0.16 0.05 0.26 -0.26 -0.03 -0.40 0.08 0.03 0.21 9 1 0.29 0.10 0.20 0.05 0.01 -0.42 -0.03 0.04 0.30 10 1 0.15 -0.15 -0.19 0.04 -0.11 0.19 -0.02 0.05 -0.17 11 16 -0.05 -0.11 -0.03 0.06 -0.11 0.11 0.09 -0.03 0.13 12 6 0.01 0.11 -0.07 0.08 -0.06 -0.02 -0.13 0.03 0.01 13 1 0.01 0.12 -0.07 -0.01 -0.23 -0.06 -0.18 0.41 -0.01 14 1 0.13 0.10 0.01 0.23 -0.01 -0.12 -0.20 -0.08 0.41 15 6 -0.03 -0.08 0.09 -0.03 0.12 0.05 0.10 0.02 0.00 16 1 -0.23 0.00 0.37 -0.11 0.05 -0.15 0.09 -0.06 -0.27 17 1 -0.06 -0.42 0.12 -0.03 0.30 0.03 0.23 0.31 0.00 18 8 -0.08 -0.11 -0.07 0.19 0.00 -0.09 -0.03 -0.10 -0.15 19 8 0.02 0.07 0.05 -0.08 0.11 -0.05 -0.08 0.03 -0.06 10 11 12 A A A Frequencies -- 445.6598 468.6186 558.3134 Red. masses -- 3.0386 3.5943 4.0356 Frc consts -- 0.3556 0.4651 0.7412 IR Inten -- 9.9212 0.2462 5.8628 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.16 -0.01 0.07 -0.14 0.19 -0.07 -0.11 2 6 0.03 0.03 -0.15 -0.01 0.08 0.04 0.13 0.05 0.07 3 6 0.02 -0.02 0.06 -0.05 -0.03 0.22 0.08 0.04 -0.07 4 6 0.06 -0.01 0.26 0.10 -0.02 0.02 -0.15 0.01 0.09 5 6 0.04 -0.03 -0.02 0.08 0.01 -0.14 -0.09 -0.15 -0.06 6 6 0.05 0.02 -0.13 0.14 0.10 0.14 -0.03 -0.09 0.10 7 1 0.11 0.05 0.42 -0.08 -0.02 -0.45 0.18 -0.02 -0.30 8 1 0.01 0.01 -0.49 0.05 0.08 -0.04 0.08 0.04 0.24 9 1 -0.01 -0.04 -0.21 -0.02 -0.02 -0.43 -0.04 -0.15 -0.26 10 1 0.00 0.02 -0.42 0.19 0.10 0.43 -0.11 0.07 0.28 11 16 -0.04 -0.01 -0.03 -0.01 0.00 0.02 0.02 0.01 0.01 12 6 -0.06 0.04 -0.02 -0.13 -0.03 -0.01 0.03 0.11 -0.06 13 1 -0.08 0.11 -0.03 -0.27 -0.15 -0.07 0.05 0.36 -0.05 14 1 -0.07 0.02 0.05 -0.03 0.00 -0.08 0.02 0.04 0.22 15 6 0.02 0.00 0.01 0.09 -0.06 -0.01 -0.12 0.15 0.10 16 1 0.11 -0.07 -0.21 0.07 -0.07 -0.02 -0.07 0.09 -0.07 17 1 -0.17 0.21 -0.05 0.11 -0.06 0.00 -0.20 0.34 0.05 18 8 -0.10 -0.04 -0.03 -0.11 -0.07 -0.08 -0.08 -0.13 -0.07 19 8 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4893 643.4639 692.2075 Red. masses -- 5.4957 7.7065 4.5209 Frc consts -- 1.0836 1.8800 1.2763 IR Inten -- 5.6358 72.1929 23.6698 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 0.01 0.00 -0.03 0.05 0.14 -0.04 0.05 2 6 -0.05 0.28 -0.05 0.00 -0.03 -0.05 0.05 0.04 -0.06 3 6 -0.18 -0.03 -0.01 0.05 0.04 0.16 0.06 0.06 0.28 4 6 -0.14 -0.02 -0.13 0.00 0.02 -0.10 -0.08 0.01 -0.21 5 6 0.08 -0.25 0.06 0.00 0.06 0.05 -0.06 -0.02 0.08 6 6 0.22 0.02 -0.08 -0.05 -0.03 -0.03 -0.09 -0.08 -0.03 7 1 0.09 -0.15 0.20 0.01 0.01 0.08 0.16 0.02 0.03 8 1 -0.01 0.27 0.00 -0.06 -0.05 -0.32 -0.07 0.00 -0.50 9 1 0.11 -0.22 0.33 0.05 0.07 0.15 0.03 0.00 0.30 10 1 0.11 0.15 -0.10 -0.04 -0.07 -0.17 -0.16 0.01 -0.18 11 16 -0.02 0.00 -0.02 -0.09 0.25 0.01 0.10 -0.03 0.07 12 6 -0.09 -0.19 0.11 0.13 -0.11 0.06 -0.06 0.14 -0.04 13 1 -0.15 -0.26 0.07 0.00 -0.09 0.00 -0.21 -0.08 -0.10 14 1 -0.09 -0.17 0.03 0.46 -0.12 0.31 0.07 0.20 -0.21 15 6 -0.09 0.11 0.04 -0.02 -0.01 -0.08 -0.08 -0.10 -0.11 16 1 -0.11 0.16 0.24 0.03 0.09 0.17 -0.25 -0.04 0.05 17 1 -0.04 -0.10 0.06 0.12 -0.20 -0.01 0.14 -0.22 -0.03 18 8 0.09 0.02 0.01 0.13 -0.44 -0.12 -0.12 0.06 -0.03 19 8 0.01 0.01 0.01 -0.07 0.02 0.05 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8762 798.4077 831.0038 Red. masses -- 4.8010 1.2224 5.2344 Frc consts -- 1.5610 0.4591 2.1297 IR Inten -- 26.7590 49.9925 8.1606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.06 0.27 -0.12 -0.04 2 6 0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 0.15 -0.03 3 6 0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 -0.02 -0.08 4 6 0.01 -0.03 -0.14 -0.01 0.00 -0.02 0.10 0.08 0.06 5 6 -0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 0.27 0.01 6 6 -0.05 0.02 -0.03 0.02 0.01 0.06 -0.22 -0.17 0.06 7 1 0.07 0.15 0.11 -0.08 -0.04 -0.55 0.31 0.02 -0.02 8 1 0.14 -0.11 -0.14 -0.03 -0.02 -0.34 -0.02 0.14 0.22 9 1 0.01 0.06 0.35 -0.06 -0.04 -0.40 0.12 0.25 -0.28 10 1 -0.02 0.01 0.08 -0.06 -0.03 -0.54 -0.23 -0.13 -0.05 11 16 -0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 -0.01 0.00 12 6 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.14 -0.19 0.09 13 1 -0.13 -0.08 -0.04 0.05 0.10 0.01 -0.20 -0.20 0.05 14 1 -0.02 0.02 -0.08 -0.07 -0.05 0.08 -0.21 -0.18 0.04 15 6 0.20 0.37 0.16 0.01 0.05 -0.03 0.11 0.00 -0.05 16 1 0.20 0.39 0.39 -0.01 0.11 0.18 0.07 0.05 0.12 17 1 0.25 0.05 0.16 0.04 -0.15 0.00 0.09 -0.19 -0.03 18 8 -0.06 -0.01 -0.02 0.01 0.01 0.01 0.01 0.03 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7772 881.2927 902.3511 Red. masses -- 1.7941 2.9497 1.4700 Frc consts -- 0.7868 1.3498 0.7052 IR Inten -- 82.8321 5.0226 11.7159 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 -0.02 -0.01 -0.03 -0.01 0.00 -0.04 2 6 -0.02 0.07 0.03 -0.08 0.16 -0.04 0.02 -0.05 -0.10 3 6 -0.02 0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 0.02 4 6 0.00 -0.03 -0.08 0.01 -0.10 0.04 -0.02 0.00 -0.07 5 6 -0.01 0.01 -0.03 -0.06 -0.14 0.06 0.03 0.01 0.09 6 6 -0.03 -0.02 0.02 -0.09 -0.02 0.02 0.03 0.02 0.06 7 1 -0.03 -0.07 -0.35 -0.03 -0.07 0.20 0.04 0.05 0.24 8 1 -0.11 0.04 -0.25 -0.18 0.15 0.27 0.11 -0.01 0.53 9 1 0.01 0.02 0.19 -0.23 -0.17 -0.21 -0.06 -0.03 -0.54 10 1 -0.05 -0.03 -0.15 -0.18 0.09 -0.04 -0.01 -0.03 -0.41 11 16 -0.03 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 12 6 0.01 0.02 0.02 0.08 0.15 -0.02 -0.03 0.02 0.04 13 1 0.03 -0.07 0.03 0.10 0.00 -0.01 -0.09 -0.18 0.00 14 1 0.08 0.05 -0.07 0.30 0.19 -0.10 0.09 0.07 -0.13 15 6 0.05 -0.09 0.17 0.22 -0.02 -0.06 -0.04 -0.01 0.06 16 1 0.07 -0.29 -0.49 0.42 0.06 0.17 -0.11 -0.07 -0.13 17 1 0.21 0.51 0.11 0.24 -0.27 -0.02 0.08 0.19 0.05 18 8 0.01 0.00 0.01 0.02 -0.02 0.01 -0.01 -0.01 -0.01 19 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1344 971.6073 984.8582 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7950 6.7437 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 0.01 0.00 -0.01 -0.01 -0.15 2 6 -0.02 0.04 0.08 -0.05 0.04 -0.09 0.02 0.00 0.10 3 6 0.01 -0.01 0.04 0.01 -0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 0.01 -0.05 0.00 0.01 0.00 0.00 -0.01 0.02 5 6 0.00 0.02 0.11 -0.02 0.00 -0.08 -0.01 -0.01 -0.08 6 6 -0.01 -0.02 -0.05 0.01 -0.01 0.09 0.02 0.02 0.14 7 1 0.03 -0.02 0.46 -0.04 -0.07 0.03 0.08 0.06 0.57 8 1 -0.08 0.01 -0.38 0.01 0.06 0.40 -0.04 -0.03 -0.40 9 1 -0.03 -0.02 -0.47 0.07 0.03 0.35 0.02 0.02 0.28 10 1 0.03 0.00 0.24 -0.05 -0.05 -0.43 -0.07 -0.03 -0.55 11 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.05 -0.06 -0.07 0.08 -0.08 -0.10 -0.03 0.02 0.03 13 1 0.13 0.33 -0.02 0.13 0.46 -0.05 -0.03 -0.14 0.02 14 1 -0.20 -0.16 0.23 -0.24 -0.21 0.33 0.07 0.06 -0.10 15 6 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 16 1 -0.08 -0.05 -0.08 0.01 -0.01 -0.02 0.04 0.01 0.02 17 1 0.17 0.11 0.05 0.01 0.00 0.00 -0.07 -0.03 -0.02 18 8 -0.01 0.02 0.02 -0.02 0.03 0.02 0.01 -0.01 -0.01 19 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1847 1067.9951 1084.6521 Red. masses -- 1.8461 6.4726 2.4148 Frc consts -- 1.1950 4.3498 1.6738 IR Inten -- 79.1101 151.0137 78.7555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 -0.03 -0.11 0.01 -0.03 -0.03 0.01 2 6 0.06 0.02 0.00 0.12 -0.01 -0.01 0.04 -0.01 0.01 3 6 -0.04 0.06 0.01 -0.07 0.11 -0.02 -0.02 0.06 -0.04 4 6 -0.05 -0.08 -0.06 -0.08 -0.10 0.02 -0.02 0.00 0.06 5 6 0.08 0.04 0.01 0.11 0.03 -0.02 0.03 -0.05 -0.01 6 6 -0.03 0.06 -0.01 -0.03 0.11 -0.01 -0.02 0.03 0.00 7 1 0.03 0.05 0.00 0.11 0.21 -0.03 0.03 0.11 -0.02 8 1 -0.15 -0.01 -0.02 -0.24 -0.06 0.00 -0.08 -0.03 -0.01 9 1 -0.09 0.02 -0.08 -0.21 0.00 0.05 -0.11 -0.05 0.07 10 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 0.01 11 16 0.05 -0.01 -0.03 -0.15 0.00 0.15 0.03 0.00 -0.03 12 6 0.06 -0.04 0.02 0.03 -0.06 0.01 0.16 -0.10 0.14 13 1 -0.09 0.09 -0.04 -0.29 0.03 -0.12 -0.21 -0.01 -0.04 14 1 0.10 -0.04 0.15 0.36 -0.05 0.34 0.33 -0.05 0.23 15 6 -0.01 -0.02 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.03 16 1 0.60 0.03 0.04 0.20 0.03 0.10 -0.52 -0.04 -0.06 17 1 -0.65 0.06 -0.12 -0.10 -0.11 -0.03 0.59 -0.06 0.11 18 8 -0.04 0.03 -0.02 -0.04 0.04 -0.01 -0.13 0.08 -0.09 19 8 -0.09 0.00 0.07 0.33 0.00 -0.29 -0.05 0.00 0.05 28 29 30 A A A Frequencies -- 1104.0020 1131.3903 1150.4762 Red. masses -- 2.5032 1.3011 1.4232 Frc consts -- 1.7976 0.9813 1.1099 IR Inten -- 7.0985 20.5943 8.3953 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.01 0.01 -0.02 0.00 0.09 -0.03 -0.01 2 6 0.09 0.00 -0.02 0.01 0.00 0.00 -0.05 -0.08 0.01 3 6 -0.07 0.07 0.02 0.01 0.02 0.02 0.03 0.01 -0.01 4 6 -0.02 -0.11 0.05 -0.01 -0.01 0.00 0.02 0.03 -0.01 5 6 0.08 0.03 -0.03 0.01 0.01 0.00 -0.06 0.04 0.01 6 6 -0.02 0.11 -0.01 0.01 0.03 0.00 0.08 0.06 -0.01 7 1 0.12 0.14 -0.02 -0.01 -0.05 0.01 -0.08 -0.41 0.03 8 1 -0.39 -0.06 0.07 -0.18 -0.02 0.03 -0.46 -0.13 0.06 9 1 -0.43 -0.02 0.11 -0.13 0.00 0.02 -0.40 0.00 0.04 10 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 11 16 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 -0.12 0.04 -0.12 0.03 -0.01 0.09 0.01 -0.02 0.00 13 1 0.09 0.10 -0.01 0.68 -0.01 0.34 -0.15 -0.03 -0.07 14 1 -0.21 -0.02 -0.04 -0.48 0.01 -0.34 0.07 -0.02 0.08 15 6 -0.04 0.03 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 16 1 -0.34 0.01 0.03 0.00 0.01 0.01 0.03 -0.01 -0.03 17 1 0.50 0.01 0.11 -0.04 -0.03 -0.01 -0.12 -0.02 -0.03 18 8 0.10 -0.04 0.09 -0.04 -0.01 -0.09 -0.01 0.01 0.00 19 8 -0.05 0.00 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8462 1199.9580 1236.7625 Red. masses -- 1.4209 1.1320 1.2291 Frc consts -- 1.1204 0.9603 1.1077 IR Inten -- 9.0931 54.9290 25.8744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 0.01 3 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 -0.01 -0.02 0.00 0.02 0.06 0.02 -0.02 5 6 0.03 -0.09 0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.01 6 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 7 1 0.23 0.59 -0.07 -0.03 -0.08 0.01 0.22 0.50 -0.06 8 1 -0.32 -0.10 0.05 -0.05 -0.01 0.01 -0.30 -0.02 0.04 9 1 0.40 -0.04 -0.05 0.20 0.03 0.00 -0.37 -0.05 0.04 10 1 -0.29 0.37 0.01 -0.04 0.08 0.00 0.20 -0.28 -0.01 11 16 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 12 6 -0.04 -0.05 -0.01 0.00 -0.01 0.01 0.03 0.01 0.01 13 1 0.03 0.00 0.02 0.00 0.02 0.01 -0.06 0.00 -0.03 14 1 -0.15 -0.07 0.03 0.01 0.01 -0.03 0.03 0.01 -0.02 15 6 0.05 -0.03 0.00 -0.06 -0.06 -0.04 0.03 -0.02 -0.01 16 1 0.14 -0.05 -0.10 0.34 0.19 0.56 -0.26 0.07 0.26 17 1 -0.02 -0.08 -0.01 0.37 0.57 0.02 -0.26 0.33 -0.09 18 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9253 1265.1640 1268.6079 Red. masses -- 1.2917 1.2161 1.1289 Frc consts -- 1.1814 1.1468 1.0704 IR Inten -- 29.8300 18.2927 26.1569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.04 0.00 -0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 -0.02 -0.03 -0.02 0.02 -0.01 -0.02 0.01 4 6 -0.06 0.05 0.02 0.01 0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 7 1 0.00 0.00 0.00 0.12 0.20 -0.02 0.07 0.12 -0.02 8 1 -0.29 -0.04 0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 9 1 -0.07 -0.01 0.01 -0.17 0.00 0.03 0.01 0.02 0.00 10 1 0.34 -0.42 -0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 11 16 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.01 -0.01 0.02 -0.05 0.01 -0.04 -0.04 -0.06 0.03 13 1 -0.27 -0.11 -0.10 0.50 -0.27 0.21 0.06 0.67 0.03 14 1 -0.27 -0.05 -0.05 0.40 -0.03 0.47 0.45 0.17 -0.48 15 6 -0.02 0.00 0.00 -0.05 0.01 0.01 -0.04 0.02 0.01 16 1 0.45 -0.04 -0.21 0.28 -0.01 -0.09 0.14 -0.01 -0.10 17 1 0.31 -0.26 0.09 0.18 -0.11 0.06 0.10 -0.13 0.04 18 8 0.00 -0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8639 1294.1277 1354.1203 Red. masses -- 1.8490 1.5697 4.1432 Frc consts -- 1.7650 1.5489 4.4761 IR Inten -- 24.4608 39.5980 5.3527 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 0.01 2 6 -0.02 0.04 0.00 -0.06 -0.01 0.01 0.08 0.15 -0.02 3 6 -0.05 -0.16 0.01 -0.09 -0.03 0.00 0.20 0.03 -0.02 4 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 -0.04 5 6 0.00 0.06 0.00 0.05 0.03 -0.01 0.14 -0.09 -0.01 6 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 0.02 7 1 0.05 0.08 -0.01 0.17 0.33 -0.04 -0.22 -0.09 0.03 8 1 -0.63 -0.05 0.08 0.39 0.04 -0.05 -0.47 0.08 0.05 9 1 0.65 0.12 -0.09 -0.34 -0.01 0.04 -0.44 -0.15 0.07 10 1 -0.01 0.04 0.00 -0.21 0.28 0.01 -0.34 0.17 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.09 0.09 0.00 0.12 0.05 0.02 -0.09 -0.06 0.02 13 1 -0.01 -0.15 -0.03 -0.27 -0.01 -0.13 -0.01 -0.09 0.03 14 1 0.03 0.03 0.08 -0.40 -0.02 -0.16 0.07 -0.03 0.07 15 6 -0.09 0.06 0.01 -0.10 0.02 0.01 -0.20 0.07 0.02 16 1 -0.07 0.00 -0.10 0.30 0.01 -0.08 0.17 0.05 -0.03 17 1 0.05 -0.14 0.04 0.19 -0.09 0.07 0.05 -0.03 0.05 18 8 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1829 1532.3154 1638.7641 Red. masses -- 4.9344 5.0438 10.4080 Frc consts -- 6.4560 6.9776 16.4684 IR Inten -- 14.7182 38.9134 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.17 0.03 0.06 -0.18 0.01 0.16 0.45 -0.05 2 6 -0.03 0.18 -0.01 -0.21 0.02 0.02 -0.15 -0.21 0.03 3 6 0.26 -0.04 -0.03 0.16 0.23 -0.03 -0.04 0.38 -0.02 4 6 -0.23 -0.11 0.04 0.25 -0.20 -0.03 -0.13 -0.47 0.05 5 6 -0.04 0.18 -0.01 -0.21 -0.07 0.03 0.13 0.19 -0.03 6 6 0.24 -0.13 -0.02 0.01 0.19 -0.01 0.06 -0.33 0.01 7 1 0.13 0.52 -0.05 0.16 0.15 -0.03 -0.06 -0.12 0.02 8 1 0.04 0.16 -0.01 0.46 0.10 -0.06 0.10 -0.09 0.00 9 1 -0.04 0.15 0.00 0.49 0.01 -0.06 -0.03 0.08 0.00 10 1 -0.23 0.47 0.00 0.20 -0.13 -0.02 -0.11 0.02 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 -0.02 0.01 -0.04 -0.06 0.02 0.00 -0.03 0.00 13 1 -0.02 -0.08 0.00 -0.08 -0.06 -0.03 -0.04 0.00 -0.02 14 1 0.07 0.01 0.04 -0.15 -0.05 0.03 -0.17 -0.03 0.02 15 6 0.08 0.00 -0.01 -0.09 0.06 0.01 0.01 0.03 -0.01 16 1 -0.12 -0.01 0.00 -0.13 0.03 0.03 -0.23 -0.01 0.04 17 1 0.01 -0.04 0.00 -0.08 0.01 -0.02 -0.03 -0.04 -0.01 18 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9209 2652.9529 2655.3169 Red. masses -- 10.9563 1.0843 1.0856 Frc consts -- 17.5728 4.4961 4.5099 IR Inten -- 16.8009 67.1477 88.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.14 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.00 0.01 0.01 -0.02 -0.03 0.03 -0.04 -0.06 13 1 -0.02 -0.07 -0.02 -0.13 -0.01 0.31 -0.28 -0.01 0.68 14 1 0.12 0.02 0.01 -0.04 0.22 0.04 -0.09 0.52 0.10 15 6 0.03 -0.01 -0.01 -0.01 -0.04 0.07 0.00 0.02 -0.03 16 1 0.00 0.00 -0.02 -0.04 0.51 -0.15 0.02 -0.23 0.07 17 1 0.04 -0.02 0.03 0.16 -0.08 -0.71 -0.07 0.03 0.32 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9695 2734.2650 2747.4222 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.5197 89.8032 13.9861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 7 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 -0.04 8 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 -0.02 9 1 0.00 0.00 0.00 0.01 -0.12 0.01 -0.04 0.34 -0.02 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.22 -0.03 -0.54 -0.02 0.00 0.04 0.01 0.00 -0.02 14 1 -0.15 0.76 0.19 0.01 -0.05 -0.01 -0.01 0.03 0.01 15 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 16 1 0.00 0.06 -0.02 -0.04 0.74 -0.27 0.00 0.05 -0.02 17 1 -0.01 0.00 0.04 -0.12 0.03 0.57 -0.01 0.00 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0934 2757.7813 2766.7511 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7365 213.2305 135.8811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 7 1 0.15 -0.07 -0.01 -0.53 0.23 0.05 0.54 -0.24 -0.05 8 1 -0.09 0.70 -0.03 -0.04 0.31 -0.01 0.04 -0.35 0.01 9 1 0.04 -0.32 0.02 -0.08 0.71 -0.04 -0.06 0.48 -0.03 10 1 0.48 0.36 -0.09 0.15 0.11 -0.03 0.41 0.31 -0.07 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 14 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 0.06 -0.02 17 1 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.069042620.970793181.19253 X 0.99998 0.00026 -0.00617 Y -0.00032 0.99996 -0.00942 Z 0.00616 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42550 0.68858 0.56732 Zero-point vibrational energy 356047.7 (Joules/Mol) 85.09744 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.31 166.46 211.70 340.55 389.65 (Kelvin) 426.67 490.80 505.58 620.32 641.20 674.24 803.29 832.32 925.80 995.93 1068.83 1148.73 1195.63 1241.34 1267.98 1298.28 1365.59 1397.92 1416.99 1508.10 1536.60 1560.57 1588.41 1627.82 1655.28 1664.44 1726.47 1779.42 1792.61 1820.29 1825.24 1831.36 1861.96 1948.27 2144.04 2204.66 2357.81 2373.87 3817.00 3820.40 3913.42 3933.99 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.338 Vibration 1 0.595 1.979 4.979 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644669D-46 -46.190663 -106.357933 Total V=0 0.153504D+17 16.186120 37.269918 Vib (Bot) 0.844585D-60 -60.073357 -138.324016 Vib (Bot) 1 0.448693D+01 0.651950 1.501169 Vib (Bot) 2 0.176807D+01 0.247499 0.569888 Vib (Bot) 3 0.137923D+01 0.139638 0.321529 Vib (Bot) 4 0.829646D+00 -0.081107 -0.186757 Vib (Bot) 5 0.713310D+00 -0.146722 -0.337839 Vib (Bot) 6 0.642534D+00 -0.192104 -0.442336 Vib (Bot) 7 0.543951D+00 -0.264441 -0.608897 Vib (Bot) 8 0.524570D+00 -0.280196 -0.645176 Vib (Bot) 9 0.403770D+00 -0.393866 -0.906911 Vib (Bot) 10 0.386146D+00 -0.413248 -0.951539 Vib (Bot) 11 0.360358D+00 -0.443266 -1.020658 Vib (Bot) 12 0.278836D+00 -0.554652 -1.277133 Vib (Bot) 13 0.263812D+00 -0.578705 -1.332517 Vib (V=0) 0.201107D+03 2.303427 5.303836 Vib (V=0) 1 0.501471D+01 0.700245 1.612375 Vib (V=0) 2 0.233741D+01 0.368734 0.849042 Vib (V=0) 3 0.196707D+01 0.293819 0.676544 Vib (V=0) 4 0.146867D+01 0.166923 0.384354 Vib (V=0) 5 0.137110D+01 0.137068 0.315612 Vib (V=0) 6 0.131416D+01 0.118647 0.273194 Vib (V=0) 7 0.123884D+01 0.093015 0.214174 Vib (V=0) 8 0.122469D+01 0.088026 0.202687 Vib (V=0) 9 0.114267D+01 0.057922 0.133371 Vib (V=0) 10 0.113175D+01 0.053751 0.123766 Vib (V=0) 11 0.111633D+01 0.047791 0.110043 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891619D+06 5.950179 13.700794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000259 -0.000000395 -0.000000862 2 6 -0.000000740 0.000000265 -0.000002332 3 6 0.000013563 0.000006541 0.000013602 4 6 -0.000002469 -0.000014773 -0.000004415 5 6 -0.000000920 0.000001141 0.000000024 6 6 -0.000000852 -0.000001037 -0.000000596 7 1 -0.000000191 -0.000000269 0.000000256 8 1 0.000000134 -0.000000124 0.000000425 9 1 -0.000000009 0.000000278 -0.000000267 10 1 -0.000000239 -0.000000107 0.000000005 11 16 0.000012541 0.000007075 -0.000009349 12 6 -0.000011049 0.000007357 -0.000011637 13 1 -0.000002232 -0.000002135 -0.000002041 14 1 0.000000213 0.000002680 -0.000001034 15 6 -0.000010811 0.000012222 0.000010604 16 1 0.000005968 -0.000003410 -0.000001913 17 1 -0.000000096 -0.000000935 0.000003473 18 8 0.000000689 -0.000014250 0.000006230 19 8 -0.000003757 -0.000000126 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014773 RMS 0.000005916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012933 RMS 0.000002911 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08310 0.08370 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11839 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19373 0.21234 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33875 0.38441 0.40294 Eigenvalues --- 0.48161 0.49195 0.52695 0.53118 0.53611 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 63.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R2 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64718 0.00000 0.00000 0.00001 0.00001 2.64719 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66179 0.00000 0.00000 -0.00001 -0.00001 2.66178 R7 2.83892 -0.00001 0.00000 -0.00004 -0.00004 2.83888 R8 2.65589 0.00000 0.00000 0.00000 0.00000 2.65590 R9 2.80356 0.00001 0.00000 0.00002 0.00002 2.80359 R10 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R11 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 3.47976 0.00001 0.00000 0.00008 0.00008 3.47985 R14 3.17311 0.00001 0.00000 0.00002 0.00002 3.17314 R15 2.76839 0.00000 0.00000 -0.00001 -0.00001 2.76838 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.09525 0.00000 0.00000 0.00001 0.00001 2.09525 R18 2.70759 -0.00001 0.00000 -0.00003 -0.00003 2.70755 R19 2.08987 -0.00001 0.00000 -0.00003 -0.00003 2.08984 R20 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A1 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A3 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A4 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A5 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A6 2.09335 0.00000 0.00000 -0.00001 -0.00001 2.09334 A7 2.09512 0.00000 0.00000 -0.00002 -0.00002 2.09510 A8 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A9 2.08055 0.00000 0.00000 0.00002 0.00002 2.08057 A10 2.08224 0.00000 0.00000 0.00002 0.00002 2.08226 A11 2.10392 0.00000 0.00000 -0.00002 -0.00002 2.10391 A12 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A13 2.09961 0.00000 0.00000 0.00000 0.00000 2.09960 A14 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A15 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A18 2.09223 0.00000 0.00000 0.00000 0.00000 2.09224 A19 1.77647 0.00000 0.00000 -0.00001 -0.00001 1.77646 A20 1.80191 0.00000 0.00000 -0.00003 -0.00003 1.80188 A21 1.91201 0.00000 0.00000 0.00003 0.00003 1.91205 A22 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A23 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A24 1.90100 0.00001 0.00000 0.00005 0.00005 1.90105 A25 1.90225 0.00000 0.00000 -0.00002 -0.00002 1.90223 A26 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A27 1.79469 0.00000 0.00000 -0.00003 -0.00003 1.79466 A28 1.98120 0.00000 0.00000 -0.00003 -0.00003 1.98117 A29 1.96182 0.00000 0.00000 0.00002 0.00002 1.96184 A30 1.91816 0.00000 0.00000 0.00000 0.00000 1.91816 A31 1.87186 0.00000 0.00000 -0.00006 -0.00006 1.87180 A32 1.89510 0.00000 0.00000 0.00001 0.00001 1.89511 A33 1.82824 0.00000 0.00000 0.00006 0.00006 1.82830 A34 2.08412 0.00000 0.00000 0.00001 0.00001 2.08414 D1 0.01327 0.00000 0.00000 0.00001 0.00001 0.01328 D2 -3.12609 0.00000 0.00000 0.00000 0.00000 -3.12609 D3 -3.13425 0.00000 0.00000 0.00001 0.00001 -3.13424 D4 0.00957 0.00000 0.00000 0.00000 0.00000 0.00957 D5 -0.01086 0.00000 0.00000 -0.00001 -0.00001 -0.01087 D6 3.13222 0.00000 0.00000 -0.00001 -0.00001 3.13221 D7 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D8 -0.00344 0.00000 0.00000 -0.00001 -0.00001 -0.00345 D9 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00051 D10 -3.10264 0.00000 0.00000 0.00012 0.00012 -3.10252 D11 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D12 0.03672 0.00000 0.00000 0.00013 0.00013 0.03685 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.09588 0.00000 0.00000 -0.00001 -0.00001 3.09587 D15 3.08817 0.00000 0.00000 -0.00012 -0.00012 3.08805 D16 -0.08457 0.00000 0.00000 -0.00013 -0.00013 -0.08471 D17 -1.89244 0.00000 0.00000 0.00001 0.00001 -1.89243 D18 0.27639 0.00000 0.00000 -0.00002 -0.00002 0.27637 D19 2.26240 0.00000 0.00000 -0.00003 -0.00003 2.26237 D20 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D21 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D22 -0.84007 0.00000 0.00000 0.00009 0.00009 -0.83997 D23 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D24 -3.13333 0.00000 0.00000 0.00001 0.00001 -3.13333 D25 -3.09357 0.00000 0.00000 0.00001 0.00001 -3.09356 D26 0.03928 0.00000 0.00000 0.00002 0.00002 0.03930 D27 0.70790 0.00000 0.00000 0.00009 0.00009 0.70799 D28 2.83631 0.00000 0.00000 0.00001 0.00001 2.83632 D29 -1.41809 0.00000 0.00000 0.00010 0.00010 -1.41800 D30 -2.46510 0.00000 0.00000 0.00008 0.00008 -2.46502 D31 -0.33669 0.00000 0.00000 0.00000 0.00000 -0.33669 D32 1.69209 0.00000 0.00000 0.00008 0.00008 1.69218 D33 -0.00437 0.00000 0.00000 0.00001 0.00001 -0.00436 D34 3.13573 0.00000 0.00000 0.00001 0.00001 3.13574 D35 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D36 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D37 -0.41583 0.00000 0.00000 -0.00005 -0.00005 -0.41587 D38 -2.59353 0.00000 0.00000 -0.00002 -0.00002 -2.59354 D39 1.72296 0.00000 0.00000 -0.00006 -0.00006 1.72290 D40 -2.39843 0.00000 0.00000 -0.00007 -0.00007 -2.39850 D41 1.70705 0.00000 0.00000 -0.00004 -0.00004 1.70701 D42 -0.25965 0.00000 0.00000 -0.00008 -0.00008 -0.25973 D43 -0.46572 0.00000 0.00000 0.00005 0.00005 -0.46567 D44 1.43333 0.00000 0.00000 0.00003 0.00003 1.43336 D45 1.10376 0.00000 0.00000 -0.00006 -0.00006 1.10369 D46 -1.05432 0.00000 0.00000 -0.00009 -0.00009 -1.05441 D47 -3.07658 0.00000 0.00000 -0.00006 -0.00006 -3.07664 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.955088D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,15) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,15) 1.8414 -DE/DX = 0.0 ! ! R14 R(11,18) 1.6791 -DE/DX = 0.0 ! ! R15 R(11,19) 1.465 -DE/DX = 0.0 ! ! R16 R(12,13) 1.107 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1088 -DE/DX = 0.0 ! ! R18 R(12,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1059 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9002 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0479 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0511 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2309 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.829 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.94 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0414 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.7138 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.2068 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3036 -DE/DX = 0.0 ! ! A11 A(3,4,15) 120.5459 -DE/DX = 0.0 ! ! A12 A(5,4,15) 120.1264 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2986 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9591 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7404 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2153 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9085 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8762 -DE/DX = 0.0 ! ! A19 A(15,11,18) 101.7841 -DE/DX = 0.0 ! ! A20 A(15,11,19) 103.2418 -DE/DX = 0.0 ! ! A21 A(18,11,19) 109.5503 -DE/DX = 0.0 ! ! A22 A(3,12,13) 112.5735 -DE/DX = 0.0 ! ! A23 A(3,12,14) 113.3238 -DE/DX = 0.0 ! ! A24 A(3,12,18) 108.9194 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.9909 -DE/DX = 0.0 ! ! A26 A(13,12,18) 109.7378 -DE/DX = 0.0 ! ! A27 A(14,12,18) 102.8283 -DE/DX = 0.0 ! ! A28 A(4,15,11) 113.5144 -DE/DX = 0.0 ! ! A29 A(4,15,16) 112.4041 -DE/DX = 0.0 ! ! A30 A(4,15,17) 109.9025 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.2496 -DE/DX = 0.0 ! ! A32 A(11,15,17) 108.5811 -DE/DX = 0.0 ! ! A33 A(16,15,17) 104.7502 -DE/DX = 0.0 ! ! A34 A(11,18,12) 119.4115 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7605 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.1119 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5792 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.5484 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6222 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4632 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7175 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1971 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0289 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -177.7682 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8433 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 2.1041 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8342 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) 177.3811 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 176.9391 -DE/DX = 0.0 ! ! D16 D(12,3,4,15) -4.8456 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -108.4288 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 15.8361 -DE/DX = 0.0 ! ! D19 D(2,3,12,18) 129.6257 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 73.8132 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -161.9218 -DE/DX = 0.0 ! ! D22 D(4,3,12,18) -48.1323 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9742 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5268 -DE/DX = 0.0 ! ! D25 D(15,4,5,6) -177.2487 -DE/DX = 0.0 ! ! D26 D(15,4,5,9) 2.2503 -DE/DX = 0.0 ! ! D27 D(3,4,15,11) 40.5595 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 162.5087 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) -81.2508 -DE/DX = 0.0 ! ! D30 D(5,4,15,11) -141.24 -DE/DX = 0.0 ! ! D31 D(5,4,15,16) -19.2908 -DE/DX = 0.0 ! ! D32 D(5,4,15,17) 96.9498 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2505 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.6641 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7505 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1641 -DE/DX = 0.0 ! ! D37 D(18,11,15,4) -23.8251 -DE/DX = 0.0 ! ! D38 D(18,11,15,16) -148.5983 -DE/DX = 0.0 ! ! D39 D(18,11,15,17) 98.7183 -DE/DX = 0.0 ! ! D40 D(19,11,15,4) -137.42 -DE/DX = 0.0 ! ! D41 D(19,11,15,16) 97.8068 -DE/DX = 0.0 ! ! D42 D(19,11,15,17) -14.8766 -DE/DX = 0.0 ! ! D43 D(15,11,18,12) -26.6839 -DE/DX = 0.0 ! ! D44 D(19,11,18,12) 82.1237 -DE/DX = 0.0 ! ! D45 D(3,12,18,11) 63.2406 -DE/DX = 0.0 ! ! D46 D(13,12,18,11) -60.4081 -DE/DX = 0.0 ! ! D47 D(14,12,18,11) -176.2751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C8H8O2S1|VL915|19-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||xy lylene minimum||0,1|C,3.7233424969,3.9473671701,-0.2741324273|C,5.1127 628901,4.0166407778,-0.1565857397|C,5.752357302,5.2601008632,-0.072702 9145|C,4.9942912682,6.4467650183,-0.1073649989|C,3.597804184,6.3671590 344,-0.2442778752|C,2.9679094976,5.124406256,-0.3243579427|H,3.2288854 055,2.9794647276,-0.332196731|H,5.7009440458,3.0998776707,-0.132186097 1|H,3.0024190351,7.2775343092,-0.2800264862|H,1.8846296431,5.070637799 8,-0.4248792608|S,7.2527844216,7.8942058705,-0.8662292854|C,7.25006212 84,5.3489645598,0.0038675493|H,7.6069098253,5.6553093586,1.0060466318| H,7.7611211684,4.4097911489,-0.2895855036|C,5.6540794513,7.7675077241, 0.0386956197|H,5.0136314408,8.599370095,-0.3089766624|H,5.8378985997,7 .9822130943,1.1151402026|O,7.710952567,6.2828098914,-0.9802092352|O,8. 1242013792,8.5853726401,0.0872109067||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0789678|RMSD=5.783e-010|RMSF=5.916e-006|ZeroPoint=0.1356114|T hermal=0.1450001|Dipole=-1.4491287,-0.718581,-0.2518854|DipoleDeriv=-0 .3165698,-0.0432958,-0.0180349,-0.0252252,-0.2844786,0.0079191,-0.0096 409,-0.0105358,-0.1902053,-0.0548212,0.052272,0.0218654,0.1193865,-0.1 446881,0.0123272,0.0230535,0.0085517,-0.1174452,-0.0460533,0.0138237,0 .0295567,-0.1803372,-0.265373,0.0076301,-0.0302549,0.0198035,-0.126689 6,0.0340898,0.180098,0.0035999,0.4170074,0.4676044,0.0068296,0.0728657 ,0.0763887,0.1294042,-0.2404664,-0.0898002,0.0186282,0.050453,-0.34254 96,0.020984,-0.0058105,-0.016835,-0.2318224,-0.197394,-0.0159553,-0.00 50459,-0.1034089,-0.0114822,-0.0192688,-0.0170951,-0.0010913,-0.104226 1,0.142701,0.0987885,-0.001468,0.1190105,0.2812635,0.008199,-0.0008089 ,0.0120769,0.1584857,0.1203088,-0.0950632,-0.00045,-0.0765715,0.252185 ,-0.0084091,-0.0009132,-0.0051466,0.1478204,0.1759776,-0.0890249,-0.00 51783,-0.1166985,0.2050401,-0.0059198,-0.0000651,-0.0068032,0.1617235, 0.3201899,0.0300091,0.013179,0.0094666,0.07749,0.0008055,0.017274,0.00 45616,0.1482464,1.5963,0.5204085,-0.1631835,0.2403674,1.9046175,0.0578 912,0.2675052,0.3933429,1.2621039,0.2612277,0.401685,-0.1158365,0.3292 96,-0.0328938,-0.2124719,-0.1879271,-0.4174073,0.076484,0.0811269,-0.0 361614,0.044955,-0.0425648,0.084886,0.0250752,0.0954899,-0.0037735,0.1 591256,0.1558374,-0.1353212,0.0135051,-0.0757003,0.1225652,0.0392792,- 0.0118692,0.1234285,0.1103763,-0.8501389,-0.0739421,-0.0613091,-0.2311 126,-0.8200054,-0.0303957,0.2127121,-0.1004162,-0.793031,0.2009746,-0. 0502896,0.0062592,-0.1027069,0.2452044,0.0100571,0.0474807,0.0259427,0 .1960772,0.1126731,-0.0378274,0.0375972,-0.0268309,0.2050973,0.028758, -0.0488272,0.0526687,0.3056725,-0.6248854,-0.2276161,0.0573015,-0.1223 436,-1.0567278,-0.0683976,0.0676022,0.4144506,-0.5995212,-0.8710276,-0 .4028028,0.1240331,-0.1814434,-0.8878988,0.1190886,-0.490697,-0.569240 1,-0.6925553|Polar=123.0714674,20.1403727,122.2633698,1.8945914,3.7302 387,38.1035106|HyperPolar=-31.4855882,-87.9120966,-164.8787753,-66.203 698,-123.9847634,-56.9576198,-10.6087438,-9.2503313,-51.7291632,3.1646 199|PG=C01 [X(C8H8O2S1)]|NImag=0||0.64625503,-0.01529898,0.62024170,0. 04363261,0.00546012,0.14452134,-0.32362513,-0.07813971,-0.02331064,0.6 5107167,0.05399161,-0.09660230,0.00373772,0.01824865,0.61748130,-0.019 99333,-0.00792555,-0.06648466,0.04054434,0.01220607,0.14508878,-0.0388 7998,-0.03257427,-0.00491037,-0.13112953,-0.14782640,-0.00785205,0.676 61673,-0.14043107,0.04354493,-0.01084641,-0.02550234,-0.27192597,-0.00 664378,0.01602317,0.67260008,-0.00713312,-0.00133433,0.00464903,-0.005 79719,-0.01719057,-0.06432635,0.03037531,0.00884957,0.16584564,-0.0937 0320,0.04526533,-0.00650028,0.09819560,0.06132840,0.00982101,-0.150612 58,0.03739631,-0.00685936,0.66215019,0.04243033,-0.02820622,0.00292252 ,-0.04339021,-0.08885024,-0.00563100,0.15349540,-0.23683674,0.00866099 ,0.01060625,0.68303423,-0.00751498,0.00429383,-0.00388845,0.00803146,0 .00294945,0.00560803,-0.00504317,-0.00181919,-0.06540669,0.05053378,0. 02541939,0.16884937,0.10031980,-0.04412620,0.00691098,-0.08377504,-0.0 4805452,-0.00856479,-0.04870823,0.12664831,-0.00157032,-0.30121632,-0. 06523479,-0.02360619,0.62527774,0.06425521,-0.09413196,0.00351277,-0.0 5013267,-0.04012666,-0.00509251,0.02474995,0.05955230,0.00342928,0.056 49430,-0.09023011,0.00528471,0.02664391,0.63677841,0.00997198,-0.00606 992,0.00716145,-0.00858367,-0.00517349,-0.00369431,-0.00340226,0.01200 316,0.00516229,-0.02202490,-0.00497504,-0.06674848,0.04685974,0.012235 07,0.14437298,-0.15987996,0.16648435,-0.00618770,-0.05356759,0.0250880 7,-0.00445905,-0.00801771,0.00635688,-0.00055223,-0.03373310,-0.034528 47,-0.00468653,-0.14366412,-0.15906821,-0.00993900,0.60837526,0.033337 19,-0.25241779,0.00134439,0.13435686,0.06080820,0.01315921,0.00225534, -0.11512735,-0.00283518,-0.14251840,0.03968495,-0.01304640,-0.02763506 ,-0.27904606,-0.00599132,0.00053817,0.65984245,-0.00882928,0.01255404, -0.06609762,-0.00250150,0.00341337,0.00601686,-0.00026829,-0.00182372, -0.00315847,-0.00695305,-0.00231154,0.00394206,-0.00703230,-0.01825374 ,-0.06523254,0.04295421,0.00850598,0.14644454,-0.07240647,-0.07491346, -0.00389926,-0.02891461,-0.02797036,-0.00343128,-0.00302315,0.00049919 ,-0.00065414,0.00013204,-0.00015310,-0.00007893,-0.00101508,0.00157388 ,-0.00052166,0.00661508,0.01192937,0.00029505,0.09897257,-0.07485709,- 0.18082563,-0.00869715,-0.01357525,-0.00495355,-0.00123412,-0.00019182 ,0.00038707,-0.00012911,0.00008045,-0.00012094,-0.00012674,0.00186287, -0.00177772,0.00007760,-0.00245105,-0.04032665,-0.00088096,0.08852085, 0.22699331,-0.00386809,-0.00863554,-0.04185704,-0.00310153,-0.00252757 ,0.00506112,-0.00076401,-0.00005531,0.00539214,-0.00002031,-0.00012125 ,0.00027114,-0.00054871,0.00003436,0.00512826,0.00005158,0.00036199,0. 00550175,0.00792184,0.01078327,0.02428569,-0.03243583,0.02519982,-0.00 256508,-0.08767742,0.08373665,-0.00141477,0.00745823,-0.00771540,-0.00 022474,-0.00083937,-0.00067473,-0.00056632,0.00026595,-0.00034464,0.00 001806,-0.00310265,-0.00049021,-0.00073143,-0.00073608,0.00006911,0.00 005493,0.11791974,0.01075827,-0.00102902,0.00077112,0.08410219,-0.1650 5562,0.00366299,0.00667315,-0.04066865,-0.00058261,-0.00177714,-0.0022 3024,-0.00038117,-0.00008153,0.00060010,0.00001205,-0.00025777,-0.0000 6204,-0.00016057,-0.00023370,0.00091645,0.00001862,-0.09836321,0.20899 365,-0.00323476,0.00195240,0.00557213,-0.00090338,0.00414579,-0.041909 14,0.00001112,-0.00220939,0.00577327,-0.00075563,-0.00013409,0.0053120 3,0.00027910,0.00015245,0.00010801,-0.00070821,-0.00042891,0.00545089, 0.00003973,0.00003351,-0.00126990,0.00517066,-0.00337517,0.02373341,-0 .00056663,-0.00143405,-0.00059541,0.00015327,-0.00026703,0.00001620,-0 .00289218,-0.00048798,-0.00078424,-0.03278381,0.02424218,-0.00325484,- 0.08991077,0.08510594,-0.00272148,0.00716505,-0.00648596,0.00001756,0. 00021600,-0.00012180,0.00004866,-0.00007545,0.00011236,0.00007407,0.12 033835,-0.00188476,-0.00210916,-0.00030320,-0.00008503,0.00063136,-0.0 0004485,-0.00004128,-0.00033554,-0.00010211,0.01048983,0.00071295,0.00 102567,0.08507606,-0.16340347,0.00532900,0.00740983,-0.04158020,-0.000 27735,0.00019442,-0.00039577,0.00002834,0.00010761,-0.00016966,0.00002 989,-0.09965957,0.20743241,-0.00040391,-0.00035195,0.00543393,-0.00011 565,-0.00015108,0.00007451,-0.00088401,0.00001165,0.00510232,-0.003034 42,0.00209634,0.00566482,-0.00299547,0.00519807,-0.04141254,0.00032267 ,-0.00131355,0.00554831,0.00004675,-0.00001928,-0.00027722,0.00005977, 0.00002729,-0.00083721,0.00695804,-0.00549327,0.02365928,-0.02817472,0 .01322771,-0.00289118,-0.00070929,0.00141231,-0.00059376,0.00054608,0. 00022566,0.00011825,-0.00033432,-0.00165833,-0.00057461,-0.02422546,-0 .01534686,-0.00300657,-0.21717608,-0.00891600,-0.01626575,0.00040658,0 .00058120,0.00015765,-0.00027001,0.00009731,0.00002175,0.00055627,-0.0 0052432,0.00016947,0.26965225,0.02791145,-0.00496831,0.00240654,0.0012 2380,-0.00249252,-0.00002688,-0.00003556,0.00017934,0.00000494,-0.0006 4959,-0.00256004,-0.00021066,-0.03005304,-0.00955024,-0.00300623,-0.00 901557,-0.03451721,-0.00067031,0.00088695,-0.00023750,0.00009503,0.000 41725,0.00009358,0.00003332,-0.00084490,-0.00039198,-0.00006197,0.0107 9446,0.05458149,-0.00260607,0.00099137,0.00554175,-0.00052837,-0.00001 481,0.00523214,-0.00003155,0.00020432,0.00025291,-0.00046110,-0.000487 99,0.00560240,-0.00335837,-0.00177439,0.00522847,-0.01627421,-0.000534 84,-0.04359183,0.00015286,0.00006063,-0.00116471,0.00000401,0.00000903 ,-0.00037356,0.00016226,-0.00003078,-0.00129770,0.02282917,0.00149234, 0.02577763,-0.00079063,0.00158641,-0.00008100,-0.00008287,0.00129901,0 .00062120,-0.00281447,-0.00124137,0.00033135,-0.02280939,-0.02098605,0 .00432319,0.00289150,0.00202720,0.00136665,0.00009784,-0.00159611,-0.0 0019154,-0.00035125,-0.00065417,-0.00010375,0.00052969,-0.00031324,0.0 0001871,-0.00056673,0.00017820,0.00009615,-0.00037295,0.00008113,-0.00 011867,0.31627098,0.00197692,-0.00057397,0.00029646,-0.00038752,-0.001 11873,-0.00092858,0.00358331,0.00098794,-0.00143201,-0.01422083,0.0002 5600,0.00767980,-0.00154155,-0.00342703,-0.00054782,0.00022548,0.00172 114,-0.00025093,-0.00010792,-0.00032878,0.00010486,0.00003429,-0.00035 312,0.00013907,-0.00004332,0.00069814,0.00007762,-0.00059434,-0.000088 57,0.00000366,0.10157975,0.33713008,0.00041432,0.00003027,-0.00000558, 0.00012008,-0.00057755,-0.00029479,0.00011399,0.00131816,-0.00058009,0 .00595883,0.00344580,0.00071231,-0.00017395,-0.00082608,-0.00048332,-0 .00021066,0.00026600,0.00004710,-0.00005515,-0.00012421,0.00009674,-0. 00010373,-0.00015571,0.00014321,-0.00011692,0.00015311,0.00027968,-0.0 0011031,-0.00005310,0.00007525,0.08063074,0.08069645,0.34846383,0.0028 6237,-0.00254991,0.00087083,-0.03255856,-0.02141847,-0.00355386,-0.224 89437,-0.00290001,-0.01520879,-0.03474526,0.02199658,-0.00014469,-0.00 187296,0.00015163,-0.00090349,0.00048008,0.00232766,0.00001695,-0.0001 8768,-0.00009434,0.00000282,0.00003935,-0.00105512,-0.00010760,-0.0002 6784,0.00013251,-0.00001250,-0.00038685,-0.00003975,-0.00001034,0.0068 5760,-0.00277880,-0.01062808,0.46795007,0.00058855,-0.00301362,0.00012 543,-0.02938638,-0.00867806,-0.00271907,0.00275546,-0.05309614,-0.0025 2501,0.02655761,0.00146780,0.00273046,0.00026244,-0.00342248,-0.000149 31,0.00016677,0.00138513,-0.00000253,-0.00042989,-0.00007621,-0.000042 15,-0.00108767,-0.00134657,-0.00035263,0.00046733,0.00022152,0.0000205 6,-0.00023592,-0.00000948,-0.00003022,0.00696640,-0.05497057,0.0176822 9,-0.01681504,0.42870662,-0.00135731,0.00002243,0.00505343,-0.00301434 ,-0.00043622,0.00543798,-0.01935120,-0.00401195,-0.05970023,-0.0032405 1,-0.00270479,0.00374991,0.00057876,0.00109348,0.00524456,-0.00035903, -0.00092708,0.00004794,-0.00002871,0.00012259,-0.00032686,0.00012082,0 .00025049,-0.00133077,0.00002756,-0.00020198,-0.00030486,0.00033506,0. 00003927,-0.00082674,-0.00746276,0.01985535,0.00870740,0.00414698,0.00 049390,0.40648699,-0.00038772,-0.00018151,0.00072258,-0.00135358,0.000 41184,-0.00008639,-0.02469944,-0.00976506,-0.02510878,-0.00115354,-0.0 0051875,-0.00043132,0.00017392,0.00017932,0.00073529,0.00002087,-0.000 21659,0.00000994,-0.00005472,-0.00000142,-0.00004375,-0.00000658,0.000 06860,-0.00022971,-0.00000275,-0.00000586,-0.00005576,0.00000969,0.000 00404,-0.00011973,0.00074379,0.00229423,0.00003490,-0.04986603,-0.0152 0824,-0.05352810,0.06799474,-0.00011712,0.00023255,0.00007069,0.000361 32,-0.00008343,0.00003813,-0.00497010,0.00294333,-0.00309131,0.0004522 9,-0.00012534,-0.00005685,0.00017176,-0.00005929,0.00015564,-0.0000715 1,-0.00020948,-0.00001049,0.00002535,-0.00000306,-0.00000216,-0.000132 77,0.00001971,-0.00009724,0.00000551,0.00001764,0.00000827,0.00003831, 0.00000064,-0.00002080,0.00003061,0.00027570,0.00438476,-0.01640276,-0 .04938509,-0.05319439,0.02196037,0.05769245,0.00016344,-0.00017259,0.0 0000596,-0.00018171,0.00012911,-0.00029516,-0.01348615,-0.00395358,-0. 00450042,0.00052966,0.00040885,0.00030241,-0.00029564,-0.00023808,-0.0 0013879,0.00020856,0.00028554,0.00000789,-0.00001471,-0.00004568,0.000 02282,0.00004300,-0.00011357,0.00004724,-0.00000480,0.00004391,0.00002 938,-0.00011631,-0.00000672,0.00000514,0.00089718,0.00120239,0.0001819 4,-0.05090234,-0.04559561,-0.16873919,0.06396689,0.04705805,0.22158002 ,0.00029575,-0.00005236,-0.00016587,-0.00223401,0.00003338,0.00008185, -0.02872354,0.02313458,0.00730519,-0.00248992,-0.00091579,-0.00011823, -0.00048277,0.00051067,-0.00035649,0.00013420,0.00025284,0.00002335,0. 00001351,-0.00003539,0.00001526,-0.00043664,-0.00074346,0.00010415,-0. 00011849,-0.00002748,0.00000070,-0.00006429,-0.00000656,0.00003552,0.0 0082063,-0.00078001,0.00254659,-0.06999487,0.06776039,0.02219258,0.005 07240,-0.00198072,-0.00099504,0.09380119,0.00001029,-0.00023363,0.0000 7625,-0.00071978,0.00030191,0.00000418,0.01016291,0.00001877,-0.001328 25,-0.00045692,-0.00023507,-0.00029027,-0.00017125,0.00014401,-0.00002 711,-0.00011013,0.00004207,0.00000492,-0.00001775,0.00007946,-0.000001 74,-0.00033381,0.00007615,-0.00000354,-0.00001984,-0.00004663,-0.00000 934,0.00008956,0.00000076,-0.00000017,-0.00006232,-0.00332103,0.003372 14,0.06856610,-0.15410292,-0.04121591,0.00360758,-0.00878407,-0.010191 58,-0.08410791,0.20553586,-0.00004636,-0.00003117,-0.00008579,0.000268 50,0.00031108,0.00005759,0.00053662,-0.00034959,0.00383910,-0.00024483 ,-0.00014743,0.00041434,-0.00000257,-0.00002352,-0.00008048,0.00002178 ,-0.00004721,0.00000689,-0.00000808,0.00000997,0.00003211,-0.00001953, 0.00007221,0.00026150,-0.00000304,0.00002698,0.00000389,-0.00000957,-0 .00000186,0.00001286,0.00029861,0.00290547,-0.00393776,0.02449212,-0.0 4608674,-0.04795689,0.00584343,-0.01896888,-0.00923016,-0.02721008,0.0 4063500,0.05232077,0.00206816,-0.00167794,0.00010074,-0.00173690,0.000 22083,-0.00116414,0.00971757,0.00581932,0.00175277,-0.09058378,-0.0725 8276,-0.00820608,-0.03230210,-0.03411225,-0.00684542,-0.00307114,0.003 14797,-0.00078147,0.00015392,0.00024945,0.00017517,-0.00011637,0.00043 856,0.00006706,-0.00107083,-0.00020436,0.00001977,-0.00004242,-0.00062 813,0.00017089,-0.07359724,-0.01065914,0.03411821,-0.00723597,-0.00088 895,0.00382770,0.00044257,0.00002074,-0.00047977,0.00041964,-0.0000413 4,-0.00028991,0.36520745,0.00035291,-0.00127986,0.00000851,0.00212825, -0.00185126,-0.00085605,-0.00185567,-0.04745819,-0.00236930,-0.0802805 4,-0.21473947,-0.01428283,-0.02486630,-0.01200860,-0.00449536,-0.00029 786,0.00271536,-0.00020847,0.00025532,0.00053113,0.00014292,-0.0005812 2,-0.00017777,0.00004496,0.00018894,-0.00095262,0.00004980,0.00033908, -0.00015133,0.00012271,-0.01069025,-0.04195651,0.01507690,-0.00305866, -0.00234305,0.00212069,-0.00002616,0.00052082,-0.00032687,0.00014445,0 .00080411,-0.00082446,0.03711509,0.48948934,-0.00021235,-0.00045865,0. 00012077,-0.00071971,0.00075154,0.00496778,0.00105444,-0.00219871,0.00 562576,-0.00938648,-0.01666316,-0.06122258,-0.00565418,-0.00355112,0.0 0597227,-0.00028330,0.00031044,0.00514068,0.00014942,0.00016528,-0.000 88369,0.00014336,0.00006776,-0.00045329,0.00006235,-0.00031983,-0.0019 6070,0.00003414,-0.00001243,-0.00048946,0.04417564,0.01274880,-0.08003 372,0.00057997,-0.00013416,-0.00352006,-0.00008230,-0.00049383,-0.0007 7117,-0.00037436,-0.00024617,0.00055021,0.04361439,0.01005762,0.349493 33,-0.00001337,-0.00005939,0.00000414,0.00010685,-0.00023551,-0.000151 45,-0.00060447,-0.00148805,-0.00039467,0.00914061,-0.00371580,0.002453 54,-0.00085807,-0.00150296,-0.00004734,-0.00008842,0.00019862,0.000020 31,0.00000480,0.00002830,0.00000454,-0.00002060,-0.00006308,0.00000088 ,-0.00054051,-0.00054426,-0.00003096,0.00002445,-0.00002054,-0.0000008 9,-0.02508977,0.01483019,0.00057091,0.00022046,-0.00046811,-0.00031357 ,-0.00000422,0.00000192,-0.00004941,-0.00010777,-0.00008699,0.00018981 ,-0.09622701,0.08193576,-0.03545706,0.11783498,0.00010699,0.00014056,0 .00000813,0.00025462,-0.00038419,-0.00023005,-0.00122958,-0.00183741,- 0.00020321,0.00708773,-0.03818925,0.00793628,-0.00093561,-0.00163502,0 .00006421,0.00024513,-0.00000403,-0.00019350,-0.00005220,-0.00008969,0 .00003292,-0.00002034,-0.00010182,0.00001259,-0.00085367,0.00008873,0. 00005529,-0.00007329,0.00006503,0.00000976,0.01172786,0.00228303,-0.00 159784,0.00003996,-0.00010574,0.00008471,0.00003493,-0.00001990,0.0000 4520,0.00000794,-0.00006849,0.00000474,0.07571439,-0.13388591,0.043389 01,-0.09314070,0.17275149,0.00002508,0.00011460,-0.00001424,0.00007488 ,-0.00013595,0.00000401,-0.00063331,-0.00019267,0.00030015,0.00032003, 0.00044942,0.00431411,0.00040767,-0.00002142,-0.00012111,-0.00009078,- 0.00007362,-0.00007360,-0.00002206,-0.00004001,0.00001694,-0.00000364, -0.00002627,0.00000373,0.00000593,0.00008058,0.00038432,-0.00000795,-0 .00001059,0.00004409,0.00621406,-0.00500205,0.00627083,0.00013062,0.00 060684,0.00003313,0.00000174,0.00000380,0.00009401,0.00005319,0.000069 85,-0.00006719,-0.03382327,0.04398944,-0.04957382,0.03845121,-0.053037 24,0.05455122,-0.00039483,0.00017856,-0.00000476,0.00018144,0.00022178 ,0.00047719,-0.00071283,0.00003698,-0.00032847,-0.00250106,-0.01188118 ,-0.01329564,-0.00011813,-0.00016755,0.00031452,-0.00003384,-0.0003923 4,0.00038074,0.00001291,0.00001415,-0.00008334,0.00002088,-0.00002498, -0.00001515,-0.00006509,-0.00021783,-0.00027993,0.00000464,0.00000245, -0.00005968,-0.00819478,0.00192552,0.02760577,0.00105868,0.00039943,-0 .00032806,-0.00017552,0.00019803,0.00013611,-0.00004201,0.00003862,-0. 00002827,-0.03414104,-0.00445785,-0.02835144,-0.00149284,0.00263180,-0 .01453052,0.04559371,0.00004284,-0.00000030,0.00003268,-0.00005614,0.0 0009667,0.00065782,-0.00013804,-0.00111537,-0.00011072,-0.01246532,-0. 01554346,-0.02536914,-0.00041245,-0.00098716,0.00000679,-0.00008582,-0 .00001357,0.00065637,-0.00001151,-0.00004182,-0.00011369,0.00004560,-0 .00003369,-0.00007054,0.00002714,0.00017639,-0.00020464,-0.00007977,-0 .00000884,-0.00006381,0.00204519,0.00597407,-0.00111080,0.00009770,0.0 0012481,-0.00051077,0.00017963,-0.00019822,0.00000435,0.00000245,-0.00 009750,0.00007564,-0.00614617,-0.03820479,-0.03144992,0.00528942,0.001 89536,0.01350807,0.01182526,0.04972614,0.00022438,0.00009287,-0.000025 36,-0.00028479,-0.00010823,-0.00001664,0.00038061,0.00059184,-0.000077 34,-0.00971358,-0.01634578,-0.00895150,0.00027183,0.00011180,-0.000352 52,0.00003012,0.00001842,0.00006673,-0.00004189,-0.00008054,0.00001194 ,0.00004199,-0.00002340,0.00004175,-0.00010771,0.00006447,0.00010374,- 0.00006095,0.00002474,0.00003485,0.01945610,-0.00095707,-0.01991733,-0 .00035813,-0.00054216,0.00032574,0.00006768,0.00004940,0.00019184,0.00 006056,-0.00004002,-0.00002647,-0.03069041,-0.03230749,-0.19833562,-0. 00899551,0.00463717,-0.01374900,0.03212227,0.04442448,0.24342790,-0.00 032157,-0.00054156,-0.00106749,-0.00247209,-0.00013404,-0.00016624,-0. 02884821,-0.02615899,0.02458046,-0.00067767,0.00068738,0.00025960,0.00 008962,0.00004801,-0.00069549,-0.00029998,-0.00014082,0.00000392,0.000 01540,0.00026896,0.00004385,-0.00035791,0.00044779,0.00015144,0.000162 52,-0.00022455,0.00002351,0.00031979,0.00001726,0.00016232,-0.02806448 ,0.02452784,0.01580113,-0.05889865,-0.03897600,0.05977417,0.00381553,0 .00027012,0.00120446,0.00500965,0.00403199,-0.00469004,-0.00675945,0.0 1765033,0.00264144,-0.00193553,-0.00062654,0.00149559,-0.00048649,-0.0 0025894,-0.00050842,0.11886011,-0.00274527,0.00140332,-0.00087206,0.00 065909,0.00258520,0.00154788,-0.03043170,-0.01124419,0.01230953,-0.003 27863,-0.00886875,-0.00263660,0.00287143,0.00283031,0.00068500,-0.0004 8466,-0.00272089,0.00001669,-0.00009588,0.00005315,-0.00012632,0.00016 034,0.00039545,0.00011545,-0.00012647,-0.00032586,-0.00002184,0.000406 50,0.00007565,0.00002452,0.02522392,-0.13513739,-0.00568038,-0.0269843 6,-0.10244786,0.08248530,-0.00289169,-0.00394211,0.01173559,-0.0030630 9,-0.04052289,0.02232421,0.01731214,0.00007613,-0.00725465,-0.00037383 ,0.00074333,-0.00128837,-0.00064785,-0.00037090,0.00168388,0.02493113, 0.32053320,0.00100577,-0.00014645,0.00042345,0.00006767,-0.00140876,-0 .00060010,0.02403450,0.01192348,-0.00479125,0.00044537,0.00307832,0.00 104449,-0.00075398,-0.00102243,0.00000696,0.00021646,0.00085468,-0.000 00363,0.00002277,-0.00014362,-0.00002269,0.00004698,-0.00025395,-0.000 20476,-0.00002195,0.00020676,-0.00013500,-0.00024465,-0.00002529,-0.00 007171,0.01088427,0.00405325,-0.04493686,0.04884104,0.07748862,-0.1483 4944,0.00886292,0.02487688,-0.03757202,-0.00222967,0.00982903,0.002783 22,0.00168486,-0.01445197,0.00847539,0.00232684,0.00051484,-0.00176660 ,-0.00044045,0.00072055,-0.00026338,-0.09648963,-0.10178354,0.21816820 ,-0.00021837,-0.00039341,-0.00006284,0.00012441,-0.00008865,-0.0001313 1,0.00022296,-0.00044729,0.00015244,-0.00143217,0.00278210,0.00192094, -0.00087178,-0.00106815,-0.00021966,-0.00025430,0.00005140,-0.00016756 ,0.00014630,0.00030700,0.00005719,-0.00015922,0.00021507,0.00001583,0. 00026965,-0.00016932,0.00011580,0.00023706,-0.00004543,0.00005203,-0.1 6548175,-0.11986696,-0.15651760,0.00143973,-0.00242870,-0.00201734,-0. 00056914,0.00013767,-0.00062363,-0.00087249,-0.00037883,0.00090134,-0. 03112249,-0.01399450,-0.01193579,-0.00034982,-0.00091923,0.00193140,0. 00148605,0.00009937,-0.00189376,0.00084999,-0.00044159,0.00173966,0.19 655656,-0.00043099,-0.00017070,-0.00005521,0.00004240,0.00022050,0.000 05694,-0.00040365,-0.00057222,-0.00002182,-0.00011270,0.00158290,0.000 90126,-0.00042262,-0.00009857,-0.00013230,-0.00014271,-0.00017678,-0.0 0010795,0.00010011,0.00021699,0.00002358,-0.00002667,0.00013341,0.0000 1213,0.00019487,-0.00026824,0.00008221,0.00021669,-0.00002008,0.000039 40,-0.11720561,-0.10804752,-0.11630071,0.00078465,0.00109183,-0.003365 87,0.00007444,0.00110752,-0.00026876,-0.00013368,0.00040900,0.00011527 ,-0.01309635,0.00087094,-0.00470959,-0.00058468,-0.00164561,0.00100586 ,0.00031689,-0.00137719,-0.00129437,-0.00581769,-0.02311883,-0.0143083 0,0.13664978,0.12986283,-0.00024017,-0.00038468,-0.00002440,-0.0000629 6,0.00008136,0.00007588,0.00011954,-0.00080006,0.00059702,0.00158258,0 .00304059,0.00043204,-0.00074898,-0.00024710,-0.00012133,-0.00005429,0 .00008910,-0.00006271,0.00012747,0.00026864,-0.00001797,-0.00007420,0. 00018093,-0.00006956,0.00023779,-0.00021542,-0.00005902,0.00021602,-0. 00001022,0.00000784,-0.16136056,-0.12064647,-0.21478932,0.00274863,-0. 00096952,-0.00403409,-0.00055926,-0.00070953,-0.00122161,-0.00096922,- 0.00063728,0.00110210,-0.00324899,-0.00149007,0.01689423,0.00141873,-0 .00153303,-0.00065111,-0.00329091,-0.00108293,-0.00248948,-0.00252517, -0.01326424,0.00781492,0.16668640,0.13833081,0.19661941||-0.00000026,0 .00000039,0.00000086,0.00000074,-0.00000027,0.00000233,-0.00001356,-0. 00000654,-0.00001360,0.00000247,0.00001477,0.00000442,0.00000092,-0.00 000114,-0.00000002,0.00000085,0.00000104,0.00000060,0.00000019,0.00000 027,-0.00000026,-0.00000013,0.00000012,-0.00000043,0.,-0.00000028,0.00 000027,0.00000024,0.00000011,0.,-0.00001254,-0.00000708,0.00000935,0.0 0001105,-0.00000736,0.00001164,0.00000223,0.00000214,0.00000204,-0.000 00021,-0.00000268,0.00000103,0.00001081,-0.00001222,-0.00001060,-0.000 00597,0.00000341,0.00000191,0.00000010,0.00000093,-0.00000347,-0.00000 069,0.00001425,-0.00000623,0.00000376,0.00000013,0.00000017|||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:28:37 2018.