Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optm in_xylylene_exo.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27972 -1.75225 0.83136 C -0.88622 0.78109 0.06393 C 0.53468 -0.55204 1.59329 H 0.74584 -2.6783 1.15293 H 1.16539 -0.63931 2.47908 S 0.90005 -0.78839 -0.77749 O 0.89208 0.29107 0.09222 O 0.25526 -1.0625 -2.00479 C -1.26573 -0.48124 -0.62701 C -2.3278 -0.58648 -1.43875 H -3.0017 0.23064 -1.65148 H -2.60103 -1.50222 -1.94285 C -1.38743 1.97798 -0.28256 H -2.09498 2.12126 -1.08465 H -1.12972 2.89724 0.22071 C 0.07506 0.65115 1.17056 H -0.07208 1.31991 1.99276 C -0.54329 -1.7495 -0.29479 H -1.05261 -2.68591 -0.20184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4443 estimate D2E/DX2 ! ! R2 R(1,4) 1.0855 estimate D2E/DX2 ! ! R3 R(1,18) 1.3948 estimate D2E/DX2 ! ! R4 R(2,9) 1.4883 estimate D2E/DX2 ! ! R5 R(2,13) 1.3431 estimate D2E/DX2 ! ! R6 R(2,16) 1.4716 estimate D2E/DX2 ! ! R7 R(3,5) 1.0909 estimate D2E/DX2 ! ! R8 R(3,16) 1.3556 estimate D2E/DX2 ! ! R9 R(6,7) 1.3863 estimate D2E/DX2 ! ! R10 R(6,8) 1.4132 estimate D2E/DX2 ! ! R11 R(6,18) 1.8 estimate D2E/DX2 ! ! R12 R(7,16) 1.4 estimate D2E/DX2 ! ! R13 R(9,10) 1.3409 estimate D2E/DX2 ! ! R14 R(9,18) 1.4969 estimate D2E/DX2 ! ! R15 R(10,11) 1.0803 estimate D2E/DX2 ! ! R16 R(10,12) 1.0804 estimate D2E/DX2 ! ! R17 R(13,14) 1.0791 estimate D2E/DX2 ! ! R18 R(13,15) 1.0792 estimate D2E/DX2 ! ! R19 R(16,17) 1.07 estimate D2E/DX2 ! ! R20 R(18,19) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,4) 118.4806 estimate D2E/DX2 ! ! A2 A(3,1,18) 121.8997 estimate D2E/DX2 ! ! A3 A(4,1,18) 119.6196 estimate D2E/DX2 ! ! A4 A(9,2,13) 122.7476 estimate D2E/DX2 ! ! A5 A(9,2,16) 116.1556 estimate D2E/DX2 ! ! A6 A(13,2,16) 121.0956 estimate D2E/DX2 ! ! A7 A(1,3,5) 117.6414 estimate D2E/DX2 ! ! A8 A(1,3,16) 120.8778 estimate D2E/DX2 ! ! A9 A(5,3,16) 121.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 133.8893 estimate D2E/DX2 ! ! A11 A(7,6,18) 104.0592 estimate D2E/DX2 ! ! A12 A(8,6,18) 76.3178 estimate D2E/DX2 ! ! A13 A(6,7,16) 133.3833 estimate D2E/DX2 ! ! A14 A(2,9,10) 123.34 estimate D2E/DX2 ! ! A15 A(2,9,18) 119.5064 estimate D2E/DX2 ! ! A16 A(10,9,18) 116.7512 estimate D2E/DX2 ! ! A17 A(9,10,11) 123.637 estimate D2E/DX2 ! ! A18 A(9,10,12) 123.3172 estimate D2E/DX2 ! ! A19 A(11,10,12) 113.0446 estimate D2E/DX2 ! ! A20 A(2,13,14) 123.6947 estimate D2E/DX2 ! ! A21 A(2,13,15) 123.3427 estimate D2E/DX2 ! ! A22 A(14,13,15) 112.9602 estimate D2E/DX2 ! ! A23 A(2,16,3) 122.3 estimate D2E/DX2 ! ! A24 A(2,16,7) 79.9044 estimate D2E/DX2 ! ! A25 A(2,16,17) 115.6474 estimate D2E/DX2 ! ! A26 A(3,16,7) 79.2827 estimate D2E/DX2 ! ! A27 A(3,16,17) 111.2072 estimate D2E/DX2 ! ! A28 A(7,16,17) 146.3945 estimate D2E/DX2 ! ! A29 A(1,18,6) 75.1928 estimate D2E/DX2 ! ! A30 A(1,18,9) 117.7504 estimate D2E/DX2 ! ! A31 A(1,18,19) 102.0636 estimate D2E/DX2 ! ! A32 A(6,18,9) 82.824 estimate D2E/DX2 ! ! A33 A(6,18,19) 150.7226 estimate D2E/DX2 ! ! A34 A(9,18,19) 122.0747 estimate D2E/DX2 ! ! D1 D(4,1,3,5) -1.7248 estimate D2E/DX2 ! ! D2 D(4,1,3,16) 174.1547 estimate D2E/DX2 ! ! D3 D(18,1,3,5) 178.216 estimate D2E/DX2 ! ! D4 D(18,1,3,16) -5.9045 estimate D2E/DX2 ! ! D5 D(3,1,18,6) 67.9044 estimate D2E/DX2 ! ! D6 D(3,1,18,9) -5.5319 estimate D2E/DX2 ! ! D7 D(3,1,18,19) -142.0867 estimate D2E/DX2 ! ! D8 D(4,1,18,6) -112.1555 estimate D2E/DX2 ! ! D9 D(4,1,18,9) 174.4083 estimate D2E/DX2 ! ! D10 D(4,1,18,19) 37.8534 estimate D2E/DX2 ! ! D11 D(13,2,9,10) -14.8664 estimate D2E/DX2 ! ! D12 D(13,2,9,18) 172.6577 estimate D2E/DX2 ! ! D13 D(16,2,9,10) 164.7388 estimate D2E/DX2 ! ! D14 D(16,2,9,18) -7.7372 estimate D2E/DX2 ! ! D15 D(9,2,13,14) -0.3028 estimate D2E/DX2 ! ! D16 D(9,2,13,15) 179.1042 estimate D2E/DX2 ! ! D17 D(16,2,13,14) -179.8889 estimate D2E/DX2 ! ! D18 D(16,2,13,15) -0.4819 estimate D2E/DX2 ! ! D19 D(9,2,16,3) -3.6739 estimate D2E/DX2 ! ! D20 D(9,2,16,7) 66.6912 estimate D2E/DX2 ! ! D21 D(9,2,16,17) -144.7761 estimate D2E/DX2 ! ! D22 D(13,2,16,3) 175.9383 estimate D2E/DX2 ! ! D23 D(13,2,16,7) -113.6966 estimate D2E/DX2 ! ! D24 D(13,2,16,17) 34.8361 estimate D2E/DX2 ! ! D25 D(1,3,16,2) 10.6849 estimate D2E/DX2 ! ! D26 D(1,3,16,7) -60.0031 estimate D2E/DX2 ! ! D27 D(1,3,16,17) 153.2987 estimate D2E/DX2 ! ! D28 D(5,3,16,2) -173.5896 estimate D2E/DX2 ! ! D29 D(5,3,16,7) 115.7224 estimate D2E/DX2 ! ! D30 D(5,3,16,17) -30.9758 estimate D2E/DX2 ! ! D31 D(8,6,7,16) 87.4113 estimate D2E/DX2 ! ! D32 D(18,6,7,16) 3.0036 estimate D2E/DX2 ! ! D33 D(7,6,18,1) -62.0529 estimate D2E/DX2 ! ! D34 D(7,6,18,9) 59.1921 estimate D2E/DX2 ! ! D35 D(7,6,18,19) -150.3654 estimate D2E/DX2 ! ! D36 D(8,6,18,1) 165.5252 estimate D2E/DX2 ! ! D37 D(8,6,18,9) -73.2297 estimate D2E/DX2 ! ! D38 D(8,6,18,19) 77.2127 estimate D2E/DX2 ! ! D39 D(6,7,16,2) -67.0608 estimate D2E/DX2 ! ! D40 D(6,7,16,3) 58.8193 estimate D2E/DX2 ! ! D41 D(6,7,16,17) 171.1766 estimate D2E/DX2 ! ! D42 D(2,9,10,11) -0.6462 estimate D2E/DX2 ! ! D43 D(2,9,10,12) 179.7829 estimate D2E/DX2 ! ! D44 D(18,9,10,11) 172.0218 estimate D2E/DX2 ! ! D45 D(18,9,10,12) -7.5491 estimate D2E/DX2 ! ! D46 D(2,9,18,1) 12.149 estimate D2E/DX2 ! ! D47 D(2,9,18,6) -56.9163 estimate D2E/DX2 ! ! D48 D(2,9,18,19) 139.6245 estimate D2E/DX2 ! ! D49 D(10,9,18,1) -160.8143 estimate D2E/DX2 ! ! D50 D(10,9,18,6) 130.1203 estimate D2E/DX2 ! ! D51 D(10,9,18,19) -33.3388 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279720 -1.752253 0.831361 2 6 0 -0.886223 0.781087 0.063933 3 6 0 0.534679 -0.552042 1.593289 4 1 0 0.745839 -2.678299 1.152926 5 1 0 1.165393 -0.639311 2.479077 6 16 0 0.900055 -0.788386 -0.777494 7 8 0 0.892082 0.291069 0.092222 8 8 0 0.255263 -1.062500 -2.004787 9 6 0 -1.265731 -0.481236 -0.627014 10 6 0 -2.327802 -0.586480 -1.438754 11 1 0 -3.001699 0.230636 -1.651484 12 1 0 -2.601029 -1.502217 -1.942853 13 6 0 -1.387435 1.977980 -0.282564 14 1 0 -2.094983 2.121258 -1.084653 15 1 0 -1.129717 2.897237 0.220708 16 6 0 0.075058 0.651153 1.170559 17 1 0 -0.072081 1.319907 1.992762 18 6 0 -0.543294 -1.749500 -0.294789 19 1 0 -1.052607 -2.685909 -0.201845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.892435 0.000000 3 C 1.444315 2.476918 0.000000 4 H 1.085464 3.977045 2.181623 0.000000 5 H 2.176700 3.472690 1.090888 2.468233 0.000000 6 S 1.975416 2.522307 2.410387 2.705933 3.270761 7 O 2.257538 1.844800 1.758344 3.156521 2.576312 8 O 2.918919 2.996899 3.644831 3.580869 4.594830 9 C 2.476037 1.488252 2.859412 3.470113 3.947550 10 C 3.648509 2.491276 4.169924 4.532084 5.249248 11 H 4.567721 2.778649 4.862829 5.510958 5.931526 12 H 4.007181 3.490161 4.820767 4.708348 5.872308 13 C 4.234958 1.343066 3.689764 5.319062 4.581900 14 H 4.930965 2.139254 4.607931 6.009391 5.563359 15 H 4.896649 2.135874 4.068380 5.955950 4.782775 16 C 2.435837 1.471586 1.355592 3.396396 2.136901 17 H 3.303148 2.161836 2.007967 4.166530 2.367780 18 C 1.394838 2.578789 2.482090 2.149514 3.441869 19 H 1.927258 3.481147 3.208640 2.251637 4.036760 6 7 8 9 10 6 S 0.000000 7 O 1.386250 0.000000 8 O 1.413203 2.575875 0.000000 9 C 2.192627 2.402064 2.132966 0.000000 10 C 3.301074 3.671734 2.686859 1.340893 0.000000 11 H 4.126251 4.266813 3.522048 2.137729 1.080310 12 H 3.758351 4.422582 2.890603 2.134679 1.080437 13 C 3.623582 2.860478 3.861221 2.486202 2.966061 14 H 4.186959 3.695563 4.062833 2.769489 2.740700 15 H 4.324372 3.300954 4.748738 3.485859 4.040483 16 C 2.558867 1.400000 3.612741 2.512228 3.756859 17 H 3.614452 2.366468 4.665127 3.395901 4.527460 18 C 1.800000 2.524679 2.008421 1.496925 2.417797 19 H 2.782958 3.568009 2.756190 2.255388 2.750213 11 12 13 14 15 11 H 0.000000 12 H 1.802280 0.000000 13 C 2.744631 4.042418 0.000000 14 H 2.172069 3.757946 1.079120 0.000000 15 H 3.757683 5.118686 1.079229 1.799402 0.000000 16 C 4.196093 4.635923 2.451718 3.457784 2.720035 17 H 4.801010 5.463426 2.709303 3.768923 2.597449 18 C 3.435887 2.647931 3.821889 4.244337 4.711878 19 H 3.795610 2.613398 4.676589 4.997475 5.599645 16 17 18 19 16 C 0.000000 17 H 1.070000 0.000000 18 C 2.879712 3.856967 0.000000 19 H 3.780358 4.671648 1.070000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534209 -0.071526 1.000204 2 6 0 -1.057260 0.832818 0.087718 3 6 0 1.286561 1.323680 0.720711 4 1 0 2.525010 -0.364913 1.332572 5 1 0 2.104975 2.025876 0.885505 6 16 0 0.890995 -0.486584 -0.820859 7 8 0 0.554803 0.858229 -0.808883 8 8 0 0.155656 -1.678654 -1.008980 9 6 0 -0.841961 -0.575044 0.519533 10 6 0 -1.843707 -1.430840 0.768756 11 1 0 -2.888644 -1.169038 0.687294 12 1 0 -1.686946 -2.453847 1.078957 13 6 0 -2.239351 1.280951 -0.365783 14 1 0 -3.118810 0.662387 -0.457603 15 1 0 -2.409932 2.302816 -0.668154 16 6 0 0.105832 1.728336 0.191786 17 1 0 -0.111873 2.740921 0.460442 18 6 0 0.540674 -1.039829 0.855803 19 1 0 0.736641 -1.686733 1.685268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6091029 1.4904111 1.0919782 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 371.9008642622 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) = 0.379546156547 A.U. after 26 cycles NFock= 25 Conv=0.69D-08 -V/T= 1.0107 ********************************************************************** 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 -- -1.35251 -1.18581 -1.08098 -1.04260 -1.01219 Alpha occ. eigenvalues -- -0.93130 -0.86759 -0.80923 -0.76020 -0.72769 Alpha occ. eigenvalues -- -0.68939 -0.63629 -0.61712 -0.59224 -0.58727 Alpha occ. eigenvalues -- -0.55752 -0.53733 -0.50834 -0.50671 -0.48809 Alpha occ. eigenvalues -- -0.47355 -0.45509 -0.43711 -0.42635 -0.40813 Alpha occ. eigenvalues -- -0.37199 -0.34251 -0.31488 -0.28578 Alpha virt. eigenvalues -- -0.02787 0.01115 0.02267 0.03580 0.05014 Alpha virt. eigenvalues -- 0.07685 0.11626 0.12703 0.13432 0.14204 Alpha virt. eigenvalues -- 0.14995 0.16116 0.18279 0.19929 0.20374 Alpha virt. eigenvalues -- 0.21143 0.21481 0.21586 0.22090 0.22404 Alpha virt. eigenvalues -- 0.23065 0.23669 0.24451 0.30313 0.30605 Alpha virt. eigenvalues -- 0.31769 0.32745 0.34633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.340438 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.974607 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.266512 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.831720 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.837698 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.698033 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.465125 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.735294 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.003534 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.286193 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849567 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837718 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.399252 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834013 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841187 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.940546 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.831086 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.236019 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.791459 Mulliken charges: 1 1 C -0.340438 2 C 0.025393 3 C -0.266512 4 H 0.168280 5 H 0.162302 6 S 1.301967 7 O -0.465125 8 O -0.735294 9 C -0.003534 10 C -0.286193 11 H 0.150433 12 H 0.162282 13 C -0.399252 14 H 0.165987 15 H 0.158813 16 C 0.059454 17 H 0.168914 18 C -0.236019 19 H 0.208541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172158 2 C 0.025393 3 C -0.104210 6 S 1.301967 7 O -0.465125 8 O -0.735294 9 C -0.003534 10 C 0.026523 13 C -0.074453 16 C 0.228368 18 C -0.027478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3635 Y= 2.0005 Z= 1.2807 Tot= 2.7389 N-N= 3.719008642622D+02 E-N=-6.696583462268D+02 KE=-3.537269449482D+01 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 -0.000699608 -0.015799293 0.168462964 2 6 -0.112694005 0.031961485 -0.007796486 3 6 -0.001883060 -0.194477384 0.119609514 4 1 -0.000869695 -0.003320554 0.004846850 5 1 0.000214716 -0.000511915 -0.000783357 6 16 0.147769236 -0.050117462 -0.200418965 7 8 0.193364976 0.164946514 -0.060371042 8 8 0.037713011 0.013015218 -0.133396494 9 6 -0.095305882 -0.001161428 0.013076544 10 6 -0.009781390 0.004789254 0.001086720 11 1 0.001889356 0.001132139 -0.002746749 12 1 0.000534386 -0.000782208 0.000087352 13 6 -0.001538528 0.000354980 0.001549421 14 1 0.002531574 0.000202504 -0.002272180 15 1 -0.000375292 -0.000383357 -0.000058739 16 6 -0.094658896 0.066756699 0.044735953 17 1 0.020167479 0.036876902 -0.000718155 18 6 -0.075649614 -0.035171837 0.093852823 19 1 -0.010728764 -0.018310258 -0.038745974 ------------------------------------------------------------------- Cartesian Forces: Max 0.200418965 RMS 0.071455289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.269044820 RMS 0.054850480 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01069 0.01382 0.01623 0.01759 0.01891 Eigenvalues --- 0.02281 0.02482 0.02842 0.02842 0.02871 Eigenvalues --- 0.02871 0.03229 0.03599 0.04811 0.06521 Eigenvalues --- 0.07289 0.08301 0.11867 0.14306 0.15105 Eigenvalues --- 0.15958 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18517 0.19869 0.22192 0.24718 Eigenvalues --- 0.24999 0.25539 0.29163 0.31485 0.33098 Eigenvalues --- 0.34381 0.34710 0.35342 0.35942 0.35957 Eigenvalues --- 0.36088 0.36101 0.37230 0.37230 0.41422 Eigenvalues --- 0.43505 0.50210 0.56523 0.57005 1.11749 Eigenvalues --- 1.14440 RFO step: Lambda=-4.21742935D-01 EMin= 1.06881650D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.05523397 RMS(Int)= 0.00132760 Iteration 2 RMS(Cart)= 0.00086512 RMS(Int)= 0.00055394 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00055393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72936 -0.04219 0.00000 -0.02951 -0.03038 2.69898 R2 2.05123 0.00390 0.00000 0.00222 0.00222 2.05345 R3 2.63586 0.11881 0.00000 0.05533 0.05480 2.69066 R4 2.81239 0.02329 0.00000 0.00415 0.00318 2.81557 R5 2.53803 0.00013 0.00000 0.00006 0.00006 2.53808 R6 2.78089 0.08604 0.00000 0.04500 0.04425 2.82515 R7 2.06148 -0.00047 0.00000 -0.00027 -0.00027 2.06121 R8 2.56170 0.18511 0.00000 0.08314 0.08277 2.64447 R9 2.61963 0.15795 0.00000 0.04801 0.04980 2.66944 R10 2.67057 0.09612 0.00000 0.02709 0.02709 2.69766 R11 3.40151 0.26904 0.00000 0.17563 0.17643 3.57794 R12 2.64562 0.21679 0.00000 0.12138 0.12225 2.76787 R13 2.53392 0.00638 0.00000 0.00284 0.00284 2.53676 R14 2.82878 0.06849 0.00000 0.03508 0.03491 2.86368 R15 2.04149 0.00022 0.00000 0.00012 0.00012 2.04161 R16 2.04173 0.00049 0.00000 0.00028 0.00028 2.04200 R17 2.03924 0.00006 0.00000 0.00003 0.00003 2.03927 R18 2.03945 -0.00044 0.00000 -0.00025 -0.00025 2.03920 R19 2.02201 0.01972 0.00000 0.01097 0.01097 2.03297 R20 2.02201 0.01777 0.00000 0.00988 0.00988 2.03188 A1 2.06788 0.00448 0.00000 0.00417 0.00428 2.07216 A2 2.12755 -0.01245 0.00000 -0.01098 -0.01125 2.11631 A3 2.08776 0.00797 0.00000 0.00682 0.00693 2.09469 A4 2.14235 0.00740 0.00000 0.00635 0.00664 2.14899 A5 2.02730 -0.01584 0.00000 -0.01334 -0.01392 2.01338 A6 2.11352 0.00843 0.00000 0.00701 0.00730 2.12081 A7 2.05323 0.00816 0.00000 0.00617 0.00624 2.05947 A8 2.10972 -0.01883 0.00000 -0.01473 -0.01499 2.09473 A9 2.11794 0.01029 0.00000 0.00788 0.00800 2.12593 A10 2.33681 -0.00614 0.00000 0.00155 0.00275 2.33956 A11 1.81618 -0.08552 0.00000 -0.05335 -0.05222 1.76396 A12 1.33200 0.14469 0.00000 0.10528 0.10458 1.43658 A13 2.32798 -0.03575 0.00000 -0.01853 -0.01805 2.30993 A14 2.15269 -0.00580 0.00000 0.00050 0.00066 2.15335 A15 2.08578 -0.00430 0.00000 -0.00951 -0.00968 2.07610 A16 2.03769 0.01006 0.00000 0.00957 0.00961 2.04730 A17 2.15787 0.00049 0.00000 0.00037 0.00037 2.15825 A18 2.15229 -0.00107 0.00000 -0.00081 -0.00081 2.15148 A19 1.97300 0.00060 0.00000 0.00045 0.00045 1.97345 A20 2.15888 -0.00038 0.00000 -0.00029 -0.00029 2.15859 A21 2.15274 0.00027 0.00000 0.00021 0.00021 2.15294 A22 1.97153 0.00013 0.00000 0.00010 0.00010 1.97163 A23 2.13454 0.01145 0.00000 0.01519 0.01515 2.14968 A24 1.39459 0.03915 0.00000 0.03162 0.03117 1.42576 A25 2.01843 -0.00984 0.00000 -0.01230 -0.01242 2.00600 A26 1.38374 0.05106 0.00000 0.04335 0.04304 1.42678 A27 1.94093 -0.02185 0.00000 -0.02021 -0.02021 1.92073 A28 2.55507 -0.05665 0.00000 -0.04197 -0.04133 2.51374 A29 1.31236 0.07710 0.00000 0.05469 0.05446 1.36683 A30 2.05513 0.02802 0.00000 0.02221 0.02183 2.07696 A31 1.78135 -0.05130 0.00000 -0.03376 -0.03304 1.74831 A32 1.44555 0.03993 0.00000 0.02599 0.02522 1.47077 A33 2.63061 -0.04497 0.00000 -0.02396 -0.02347 2.60714 A34 2.13060 -0.01214 0.00000 -0.01464 -0.01512 2.11549 D1 -0.03010 0.00423 0.00000 0.00165 0.00173 -0.02837 D2 3.03957 -0.00119 0.00000 -0.00846 -0.00871 3.03087 D3 3.11046 0.00647 0.00000 0.01071 0.01110 3.12156 D4 -0.10305 0.00104 0.00000 0.00060 0.00066 -0.10240 D5 1.18516 0.03805 0.00000 0.01194 0.01120 1.19635 D6 -0.09655 -0.04653 0.00000 -0.04423 -0.04453 -0.14108 D7 -2.47988 -0.00270 0.00000 -0.00918 -0.00928 -2.48916 D8 -1.95748 0.04031 0.00000 0.02109 0.02068 -1.93680 D9 3.04400 -0.04427 0.00000 -0.03507 -0.03505 3.00895 D10 0.66067 -0.00044 0.00000 -0.00002 0.00020 0.66087 D11 -0.25947 -0.00315 0.00000 -0.00068 -0.00055 -0.26002 D12 3.01344 -0.00350 0.00000 -0.00663 -0.00679 3.00665 D13 2.87523 -0.00487 0.00000 0.00304 0.00348 2.87872 D14 -0.13504 -0.00521 0.00000 -0.00291 -0.00276 -0.13780 D15 -0.00528 -0.00383 0.00000 -0.00092 -0.00073 -0.00601 D16 3.12596 -0.00120 0.00000 0.00166 0.00185 3.12780 D17 -3.13965 -0.00194 0.00000 -0.00474 -0.00492 3.13861 D18 -0.00841 0.00069 0.00000 -0.00216 -0.00235 -0.01076 D19 -0.06412 -0.04104 0.00000 -0.04138 -0.04157 -0.10569 D20 1.16398 0.04699 0.00000 0.02990 0.02905 1.19303 D21 -2.52682 -0.00043 0.00000 -0.00581 -0.00614 -2.53296 D22 3.07070 -0.04273 0.00000 -0.03773 -0.03761 3.03310 D23 -1.98438 0.04531 0.00000 0.03355 0.03301 -1.95137 D24 0.60800 -0.00211 0.00000 -0.00216 -0.00218 0.60583 D25 0.18649 0.04789 0.00000 0.04646 0.04667 0.23315 D26 -1.04725 -0.03405 0.00000 -0.01876 -0.01778 -1.06503 D27 2.67557 0.01229 0.00000 0.01425 0.01458 2.69015 D28 -3.02971 0.04211 0.00000 0.03585 0.03569 -2.99402 D29 2.01974 -0.03983 0.00000 -0.02937 -0.02875 1.99098 D30 -0.54063 0.00651 0.00000 0.00364 0.00361 -0.53702 D31 1.52562 0.08533 0.00000 0.06932 0.06995 1.59557 D32 0.05242 -0.03520 0.00000 -0.02769 -0.02715 0.02527 D33 -1.08303 0.02161 0.00000 0.01791 0.01659 -1.06644 D34 1.03310 0.01274 0.00000 0.01503 0.01617 1.04926 D35 -2.62437 -0.02468 0.00000 -0.01785 -0.01742 -2.64179 D36 2.88896 0.00245 0.00000 -0.00138 -0.00235 2.88661 D37 -1.27810 -0.00643 0.00000 -0.00426 -0.00277 -1.28087 D38 1.34762 -0.04385 0.00000 -0.03714 -0.03635 1.31126 D39 -1.17043 0.02800 0.00000 0.01947 0.01844 -1.15199 D40 1.02659 0.00794 0.00000 0.00893 0.01078 1.03737 D41 2.98760 0.02309 0.00000 0.02125 0.02114 3.00874 D42 -0.01128 0.00330 0.00000 0.00068 0.00052 -0.01076 D43 3.13780 0.00029 0.00000 -0.00227 -0.00243 3.13537 D44 3.00235 0.00267 0.00000 0.00516 0.00533 3.00768 D45 -0.13176 -0.00034 0.00000 0.00221 0.00238 -0.12938 D46 0.21204 0.05330 0.00000 0.04751 0.04796 0.26000 D47 -0.99338 -0.05259 0.00000 -0.02539 -0.02487 -1.01825 D48 2.43691 -0.01143 0.00000 0.00180 0.00270 2.43960 D49 -2.80674 0.05408 0.00000 0.04251 0.04266 -2.76408 D50 2.27103 -0.05182 0.00000 -0.03039 -0.03017 2.24085 D51 -0.58187 -0.01066 0.00000 -0.00321 -0.00261 -0.58448 Item Value Threshold Converged? Maximum Force 0.269045 0.000450 NO RMS Force 0.054850 0.000300 NO Maximum Displacement 0.272109 0.001800 NO RMS Displacement 0.055219 0.001200 NO Predicted change in Energy=-1.698305D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270224 -1.776175 0.884026 2 6 0 -0.910002 0.792932 0.055568 3 6 0 0.529877 -0.589875 1.635783 4 1 0 0.715668 -2.711053 1.213214 5 1 0 1.146965 -0.675794 2.531073 6 16 0 0.976316 -0.779792 -0.856282 7 8 0 0.963611 0.306199 0.046999 8 8 0 0.399257 -1.008255 -2.141848 9 6 0 -1.295634 -0.475852 -0.623685 10 6 0 -2.366492 -0.588473 -1.425309 11 1 0 -3.043483 0.226148 -1.638116 12 1 0 -2.641429 -1.508168 -1.921525 13 6 0 -1.410181 1.991035 -0.288345 14 1 0 -2.124787 2.135136 -1.084027 15 1 0 -1.142821 2.910552 0.209104 16 6 0 0.081780 0.649423 1.164987 17 1 0 -0.056785 1.328393 1.987879 18 6 0 -0.546178 -1.747899 -0.282166 19 1 0 -1.060411 -2.686281 -0.176738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.946114 0.000000 3 C 1.428239 2.546073 0.000000 4 H 1.086638 4.032476 2.170825 0.000000 5 H 2.166167 3.537852 1.090745 2.462733 0.000000 6 S 2.126033 2.619757 2.538850 2.842625 3.393245 7 O 2.348974 1.935823 1.874915 3.244278 2.677415 8 O 3.124462 3.128429 3.802972 3.775722 4.744026 9 C 2.532972 1.489936 2.907007 3.523586 3.994843 10 C 3.700803 2.494522 4.214172 4.578959 5.291972 11 H 4.620731 2.782364 4.914592 5.557738 5.979590 12 H 4.052242 3.493107 4.853337 4.748012 5.905117 13 C 4.288367 1.343096 3.758616 5.374342 4.647590 14 H 4.990758 2.139133 4.676568 6.068859 5.628022 15 H 4.941419 2.135906 4.133560 6.005386 4.847322 16 C 2.449077 1.495004 1.399393 3.420079 2.181057 17 H 3.311158 2.179111 2.036639 4.184963 2.400174 18 C 1.423838 2.588871 2.485446 2.180844 3.454049 19 H 1.929794 3.490203 3.195179 2.255446 4.030733 6 7 8 9 10 6 S 0.000000 7 O 1.412605 0.000000 8 O 1.427541 2.614830 0.000000 9 C 2.303961 2.483064 2.336862 0.000000 10 C 3.396286 3.749363 2.887735 1.342395 0.000000 11 H 4.216866 4.347738 3.691877 2.139357 1.080375 12 H 3.841009 4.490359 3.089373 2.135703 1.080582 13 C 3.700730 2.930191 3.962989 2.492209 2.976757 14 H 4.262101 3.763301 4.167816 2.777888 2.755529 15 H 4.386847 3.353504 4.823072 3.490647 4.051155 16 C 2.632181 1.464693 3.712660 2.522471 3.773071 17 H 3.687952 2.419319 4.766817 3.407391 4.545216 18 C 1.893364 2.570434 2.213445 1.515396 2.442251 19 H 2.871365 3.619622 2.967838 2.267398 2.768678 11 12 13 14 15 11 H 0.000000 12 H 1.802726 0.000000 13 C 2.757604 4.053106 0.000000 14 H 2.189806 3.773855 1.079136 0.000000 15 H 3.772368 5.129375 1.079096 1.799366 0.000000 16 C 4.219457 4.647324 2.477508 3.483438 2.743367 17 H 4.825262 5.478130 2.729831 3.789997 2.616628 18 C 3.460057 2.671151 3.837469 4.267663 4.722128 19 H 3.814505 2.632841 4.691704 5.020172 5.610723 16 17 18 19 16 C 0.000000 17 H 1.075803 0.000000 18 C 2.869797 3.854372 0.000000 19 H 3.772500 4.670165 1.075227 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521718 0.065386 1.121049 2 6 0 -1.115171 0.814681 0.041715 3 6 0 1.255356 1.418096 0.748098 4 1 0 2.501719 -0.183287 1.519221 5 1 0 2.042575 2.156783 0.904149 6 16 0 0.946709 -0.544351 -0.832819 7 8 0 0.579184 0.818209 -0.894532 8 8 0 0.254242 -1.770657 -1.066350 9 6 0 -0.873870 -0.553841 0.579143 10 6 0 -1.859525 -1.417762 0.869230 11 1 0 -2.908949 -1.191841 0.747251 12 1 0 -1.682316 -2.411958 1.253715 13 6 0 -2.294117 1.205107 -0.469715 14 1 0 -3.158557 0.562844 -0.538840 15 1 0 -2.476564 2.198891 -0.848602 16 6 0 0.053243 1.744794 0.110531 17 1 0 -0.196779 2.773891 0.299743 18 6 0 0.535469 -0.950423 0.970183 19 1 0 0.725515 -1.532351 1.854125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5143578 1.3872875 1.0628337 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 365.8893745810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.026297 0.010874 -0.012679 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.229789892853 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0066 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 -0.007680749 0.013059690 0.115371461 2 6 -0.077087635 0.014345527 0.004176983 3 6 -0.016784262 -0.134844717 0.066544637 4 1 -0.002264777 -0.001868024 0.001446229 5 1 -0.001681427 0.002732784 -0.002144852 6 16 0.067516557 -0.058184853 -0.153138001 7 8 0.133364355 0.130098095 -0.015883221 8 8 0.029979603 0.014755334 -0.069625459 9 6 -0.055138419 -0.016571325 0.012363554 10 6 -0.002141125 0.003436555 0.002851829 11 1 0.001955721 0.000913772 -0.002553410 12 1 0.000525090 -0.000667989 0.000306807 13 6 0.000967595 -0.002976484 0.003734524 14 1 0.002108933 -0.000048428 -0.002228758 15 1 -0.000137939 -0.000158938 0.000093838 16 6 -0.059158053 0.013574835 0.008081816 17 1 0.022018941 0.031948493 -0.005442963 18 6 -0.027461360 0.004049195 0.075102923 19 1 -0.008901050 -0.013593522 -0.039057939 ------------------------------------------------------------------- Cartesian Forces: Max 0.153138001 RMS 0.048117202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160111728 RMS 0.034289994 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.50D-01 DEPred=-1.70D-01 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0317D+00 Trust test= 8.82D-01 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09440882 RMS(Int)= 0.01468587 Iteration 2 RMS(Cart)= 0.01891010 RMS(Int)= 0.00297771 Iteration 3 RMS(Cart)= 0.00009290 RMS(Int)= 0.00297702 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00297702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69898 -0.04879 -0.06076 0.00000 -0.06467 2.63431 R2 2.05345 0.00112 0.00444 0.00000 0.00444 2.05788 R3 2.69066 0.06633 0.10960 0.00000 0.10724 2.79790 R4 2.81557 0.00673 0.00636 0.00000 0.00163 2.81720 R5 2.53808 -0.00434 0.00011 0.00000 0.00011 2.53820 R6 2.82515 0.04365 0.08851 0.00000 0.08464 2.90979 R7 2.06121 -0.00293 -0.00054 0.00000 -0.00054 2.06067 R8 2.64447 0.10605 0.16554 0.00000 0.16402 2.80849 R9 2.66944 0.11779 0.09961 0.00000 0.10803 2.77746 R10 2.69766 0.04822 0.05419 0.00000 0.05419 2.75185 R11 3.57794 0.16011 0.35286 0.00000 0.35633 3.93427 R12 2.76787 0.13117 0.24451 0.00000 0.24789 3.01575 R13 2.53676 -0.00094 0.00568 0.00000 0.00568 2.54243 R14 2.86368 0.02186 0.06981 0.00000 0.06933 2.93301 R15 2.04161 -0.00003 0.00025 0.00000 0.00025 2.04186 R16 2.04200 0.00029 0.00055 0.00000 0.00055 2.04255 R17 2.03927 0.00024 0.00006 0.00000 0.00006 2.03934 R18 2.03920 -0.00013 -0.00050 0.00000 -0.00050 2.03870 R19 2.03297 0.01316 0.02193 0.00000 0.02193 2.05490 R20 2.03188 0.01229 0.01975 0.00000 0.01975 2.05164 A1 2.07216 0.00309 0.00857 0.00000 0.00915 2.08131 A2 2.11631 -0.00471 -0.02249 0.00000 -0.02395 2.09235 A3 2.09469 0.00159 0.01387 0.00000 0.01447 2.10916 A4 2.14899 0.00628 0.01329 0.00000 0.01490 2.16389 A5 2.01338 -0.00990 -0.02784 0.00000 -0.03113 1.98224 A6 2.12081 0.00362 0.01459 0.00000 0.01622 2.13703 A7 2.05947 0.00698 0.01249 0.00000 0.01280 2.07227 A8 2.09473 -0.00996 -0.02998 0.00000 -0.03145 2.06327 A9 2.12593 0.00255 0.01599 0.00000 0.01664 2.14257 A10 2.33956 -0.00463 0.00551 0.00000 0.01061 2.35017 A11 1.76396 -0.04841 -0.10443 0.00000 -0.09732 1.66664 A12 1.43658 0.08755 0.20917 0.00000 0.20422 1.64080 A13 2.30993 -0.03382 -0.03610 0.00000 -0.03316 2.27677 A14 2.15335 -0.00288 0.00132 0.00000 0.00208 2.15543 A15 2.07610 -0.00246 -0.01936 0.00000 -0.02023 2.05587 A16 2.04730 0.00548 0.01922 0.00000 0.01940 2.06671 A17 2.15825 0.00043 0.00074 0.00000 0.00074 2.15898 A18 2.15148 -0.00107 -0.00162 0.00000 -0.00163 2.14985 A19 1.97345 0.00066 0.00091 0.00000 0.00090 1.97435 A20 2.15859 -0.00060 -0.00058 0.00000 -0.00058 2.15801 A21 2.15294 0.00025 0.00041 0.00000 0.00041 2.15335 A22 1.97163 0.00036 0.00020 0.00000 0.00020 1.97182 A23 2.14968 0.00171 0.03029 0.00000 0.02973 2.17941 A24 1.42576 0.02632 0.06233 0.00000 0.05901 1.48477 A25 2.00600 -0.00437 -0.02485 0.00000 -0.02523 1.98077 A26 1.42678 0.03731 0.08608 0.00000 0.08356 1.51034 A27 1.92073 -0.01146 -0.04041 0.00000 -0.04030 1.88043 A28 2.51374 -0.04486 -0.08266 0.00000 -0.07877 2.43497 A29 1.36683 0.05135 0.10893 0.00000 0.10712 1.47395 A30 2.07696 0.01433 0.04366 0.00000 0.04108 2.11804 A31 1.74831 -0.02770 -0.06607 0.00000 -0.06201 1.68630 A32 1.47077 0.02504 0.05044 0.00000 0.04516 1.51593 A33 2.60714 -0.03170 -0.04693 0.00000 -0.04383 2.56331 A34 2.11549 -0.00895 -0.03023 0.00000 -0.03261 2.08287 D1 -0.02837 0.00242 0.00347 0.00000 0.00401 -0.02436 D2 3.03087 -0.00317 -0.01741 0.00000 -0.01858 3.01228 D3 3.12156 0.00579 0.02220 0.00000 0.02436 -3.13727 D4 -0.10240 0.00020 0.00132 0.00000 0.00177 -0.10062 D5 1.19635 0.02326 0.02240 0.00000 0.01857 1.21492 D6 -0.14108 -0.03350 -0.08906 0.00000 -0.09077 -0.23185 D7 -2.48916 -0.00602 -0.01856 0.00000 -0.01887 -2.50803 D8 -1.93680 0.02666 0.04136 0.00000 0.03928 -1.89752 D9 3.00895 -0.03009 -0.07009 0.00000 -0.07005 2.93890 D10 0.66087 -0.00261 0.00040 0.00000 0.00185 0.66271 D11 -0.26002 -0.00073 -0.00110 0.00000 -0.00031 -0.26033 D12 3.00665 -0.00248 -0.01358 0.00000 -0.01432 2.99233 D13 2.87872 0.00065 0.00697 0.00000 0.00951 2.88823 D14 -0.13780 -0.00111 -0.00551 0.00000 -0.00450 -0.14229 D15 -0.00601 -0.00185 -0.00146 0.00000 -0.00036 -0.00637 D16 3.12780 0.00056 0.00369 0.00000 0.00479 3.13260 D17 3.13861 -0.00328 -0.00985 0.00000 -0.01095 3.12766 D18 -0.01076 -0.00088 -0.00470 0.00000 -0.00580 -0.01656 D19 -0.10569 -0.03164 -0.08313 0.00000 -0.08420 -0.18989 D20 1.19303 0.03300 0.05810 0.00000 0.05346 1.24649 D21 -2.53296 -0.00579 -0.01228 0.00000 -0.01413 -2.54709 D22 3.03310 -0.03029 -0.07521 0.00000 -0.07455 2.95855 D23 -1.95137 0.03435 0.06602 0.00000 0.06311 -1.88826 D24 0.60583 -0.00443 -0.00436 0.00000 -0.00448 0.60135 D25 0.23315 0.03522 0.09334 0.00000 0.09457 0.32772 D26 -1.06503 -0.02369 -0.03556 0.00000 -0.03041 -1.09544 D27 2.69015 0.01263 0.02917 0.00000 0.03113 2.72127 D28 -2.99402 0.02959 0.07139 0.00000 0.07069 -2.92332 D29 1.99098 -0.02931 -0.05751 0.00000 -0.05429 1.93670 D30 -0.53702 0.00701 0.00722 0.00000 0.00725 -0.52977 D31 1.59557 0.05299 0.13990 0.00000 0.14426 1.73982 D32 0.02527 -0.02228 -0.05431 0.00000 -0.05123 -0.02596 D33 -1.06644 0.01666 0.03318 0.00000 0.02643 -1.04001 D34 1.04926 0.01165 0.03233 0.00000 0.03884 1.08810 D35 -2.64179 -0.02171 -0.03483 0.00000 -0.03206 -2.67385 D36 2.88661 0.00895 -0.00470 0.00000 -0.01021 2.87640 D37 -1.28087 0.00395 -0.00554 0.00000 0.00220 -1.27867 D38 1.31126 -0.02941 -0.07271 0.00000 -0.06870 1.24256 D39 -1.15199 0.02039 0.03689 0.00000 0.03138 -1.12060 D40 1.03737 0.00422 0.02156 0.00000 0.03170 1.06907 D41 3.00874 0.01853 0.04228 0.00000 0.04185 3.05058 D42 -0.01076 0.00223 0.00104 0.00000 0.00013 -0.01063 D43 3.13537 -0.00050 -0.00486 0.00000 -0.00577 3.12960 D44 3.00768 0.00344 0.01066 0.00000 0.01157 3.01925 D45 -0.12938 0.00071 0.00475 0.00000 0.00567 -0.12371 D46 0.26000 0.03659 0.09592 0.00000 0.09845 0.35845 D47 -1.01825 -0.03511 -0.04974 0.00000 -0.04669 -1.06494 D48 2.43960 -0.00153 0.00540 0.00000 0.01014 2.44975 D49 -2.76408 0.03550 0.08531 0.00000 0.08623 -2.67785 D50 2.24085 -0.03620 -0.06035 0.00000 -0.05892 2.18194 D51 -0.58448 -0.00262 -0.00521 0.00000 -0.00208 -0.58656 Item Value Threshold Converged? Maximum Force 0.160112 0.000450 NO RMS Force 0.034290 0.000300 NO Maximum Displacement 0.557680 0.001800 NO RMS Displacement 0.109713 0.001200 NO Predicted change in Energy=-9.240147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249306 -1.821533 0.990073 2 6 0 -0.959372 0.816266 0.040314 3 6 0 0.516209 -0.664970 1.721106 4 1 0 0.656850 -2.772216 1.330659 5 1 0 1.109952 -0.746004 2.632150 6 16 0 1.120549 -0.763875 -1.023062 7 8 0 1.103611 0.334540 -0.046629 8 8 0 0.694368 -0.908853 -2.407950 9 6 0 -1.355585 -0.463427 -0.613809 10 6 0 -2.442333 -0.591890 -1.396480 11 1 0 -3.125882 0.217036 -1.610706 12 1 0 -2.718876 -1.519765 -1.876958 13 6 0 -1.455753 2.017553 -0.298187 14 1 0 -2.184244 2.164559 -1.080682 15 1 0 -1.167910 2.936935 0.187365 16 6 0 0.093293 0.640407 1.150242 17 1 0 -0.024924 1.339791 1.974465 18 6 0 -0.549670 -1.740075 -0.253768 19 1 0 -1.074096 -2.682278 -0.127548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053020 0.000000 3 C 1.394017 2.682622 0.000000 4 H 1.088986 4.141784 2.147723 0.000000 5 H 2.143337 3.666116 1.090459 2.450452 0.000000 6 S 2.435245 2.820228 2.811666 3.128651 3.655271 7 O 2.540322 2.120264 2.113988 3.427601 2.888507 8 O 3.546495 3.421241 4.140087 4.177407 5.059826 9 C 2.644346 1.490797 2.999343 3.627859 4.085949 10 C 3.801654 2.499290 4.298564 4.668624 5.373299 11 H 4.723527 2.789033 5.014352 5.647683 6.072196 12 H 4.137757 3.496974 4.913503 4.822134 5.965793 13 C 4.393794 1.343156 3.893855 5.482529 4.775664 14 H 5.108730 2.138887 4.811309 6.185316 5.753975 15 H 5.029499 2.135965 4.261729 6.101744 4.972893 16 C 2.472073 1.539796 1.486188 3.463546 2.269754 17 H 3.322379 2.210930 2.091910 4.217572 2.463947 18 C 1.480587 2.605613 2.488387 2.243082 3.474341 19 H 1.934257 3.504447 3.164825 2.265090 4.016859 6 7 8 9 10 6 S 0.000000 7 O 1.469770 0.000000 8 O 1.456215 2.699878 0.000000 9 C 2.527647 2.646902 2.760372 0.000000 10 C 3.586523 3.905648 3.310956 1.345398 0.000000 11 H 4.397691 4.510959 4.061716 2.142611 1.080506 12 H 4.005208 4.626009 3.507906 2.137746 1.080874 13 C 3.859937 3.073460 4.199758 2.502981 2.998129 14 H 4.415960 3.902336 4.415191 2.794809 2.786459 15 H 4.516433 3.462227 4.999382 3.498509 4.072508 16 C 2.783975 1.595869 3.927115 2.535661 3.799178 17 H 3.837016 2.523676 4.977885 3.423656 4.575864 18 C 2.081925 2.660877 2.622797 1.552082 2.491243 19 H 3.049375 3.721578 3.387143 2.288883 2.802139 11 12 13 14 15 11 H 0.000000 12 H 1.803614 0.000000 13 C 2.784582 4.074385 0.000000 14 H 2.227208 3.807116 1.079170 0.000000 15 H 3.803230 5.150641 1.078832 1.799289 0.000000 16 C 4.262061 4.662465 2.528640 3.533728 2.791380 17 H 4.871341 5.501627 2.769762 3.831035 2.655374 18 C 3.508337 2.718224 3.865582 4.312979 4.738273 19 H 3.849104 2.667803 4.718388 5.062877 5.628812 16 17 18 19 16 C 0.000000 17 H 1.087408 0.000000 18 C 2.837488 3.837441 0.000000 19 H 3.746436 4.657924 1.085680 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414104 0.534861 1.328010 2 6 0 -1.263073 0.703207 -0.129835 3 6 0 1.074718 1.729087 0.694035 4 1 0 2.356557 0.469090 1.869624 5 1 0 1.754307 2.577888 0.776473 6 16 0 1.114569 -0.674384 -0.764459 7 8 0 0.630074 0.675900 -1.084176 8 8 0 0.614737 -2.022477 -0.995492 9 6 0 -0.939150 -0.493609 0.697922 10 6 0 -1.860532 -1.383793 1.108683 11 1 0 -2.914117 -1.303616 0.882796 12 1 0 -1.618318 -2.255703 1.699777 13 6 0 -2.422762 0.870258 -0.786557 14 1 0 -3.224195 0.147596 -0.778014 15 1 0 -2.650158 1.744359 -1.376569 16 6 0 -0.130291 1.745163 -0.175705 17 1 0 -0.486916 2.771054 -0.228836 18 6 0 0.512637 -0.635408 1.228171 19 1 0 0.677352 -1.006493 2.235080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3467509 1.2158087 0.9940103 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 354.9004815257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994441 0.086613 0.033273 -0.049783 Ang= 12.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100542080025 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.0029 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 -0.015483277 0.038129753 0.028440437 2 6 -0.020673987 -0.009985045 0.021051058 3 6 -0.027299096 -0.035444871 -0.004812805 4 1 -0.004904423 -0.000313483 -0.003753207 5 1 -0.004128245 0.008544965 -0.003966980 6 16 -0.016125046 -0.047485490 -0.074981138 7 8 0.049533720 0.070005986 0.026527537 8 8 0.015641231 0.009192188 0.006930951 9 6 -0.007987572 -0.034571605 0.016338215 10 6 0.007517942 0.001492314 0.005744685 11 1 0.002169054 0.000418875 -0.002023854 12 1 0.000382127 -0.000216408 0.000829877 13 6 0.005269454 -0.008039367 0.007027496 14 1 0.001219393 -0.000544315 -0.001869528 15 1 0.000325602 0.000190137 0.000295773 16 6 -0.022365212 -0.048256891 -0.021890047 17 1 0.023978935 0.022637782 -0.013069233 18 6 0.018976490 0.040773581 0.052989449 19 1 -0.006047092 -0.006528108 -0.039808684 ------------------------------------------------------------------- Cartesian Forces: Max 0.074981138 RMS 0.024797239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050075099 RMS 0.012217003 Search for a local minimum. Step number 3 out of a maximum of 114 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 --- 0.01079 0.01405 0.01755 0.01887 0.02011 Eigenvalues --- 0.02296 0.02595 0.02842 0.02842 0.02871 Eigenvalues --- 0.02871 0.03177 0.04412 0.05118 0.06863 Eigenvalues --- 0.07585 0.08122 0.12332 0.14713 0.15511 Eigenvalues --- 0.15863 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.18016 0.19590 0.22262 0.24785 Eigenvalues --- 0.24980 0.28306 0.30833 0.31744 0.33794 Eigenvalues --- 0.34710 0.35327 0.35637 0.35942 0.35957 Eigenvalues --- 0.36088 0.36101 0.37228 0.37287 0.42180 Eigenvalues --- 0.44539 0.53730 0.56683 0.57382 1.07068 Eigenvalues --- 1.15136 RFO step: Lambda=-7.22114601D-02 EMin= 1.07877374D-02 Quartic linear search produced a step of 0.42894. Iteration 1 RMS(Cart)= 0.09004919 RMS(Int)= 0.00729128 Iteration 2 RMS(Cart)= 0.00518300 RMS(Int)= 0.00409378 Iteration 3 RMS(Cart)= 0.00005860 RMS(Int)= 0.00409337 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00409337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 -0.03693 -0.02774 -0.08229 -0.10849 2.52582 R2 2.05788 -0.00274 0.00190 -0.00943 -0.00752 2.05036 R3 2.79790 -0.00892 0.04600 -0.06346 -0.01802 2.77988 R4 2.81720 -0.00954 0.00070 -0.03789 -0.04151 2.77569 R5 2.53820 -0.01140 0.00005 -0.02211 -0.02207 2.51613 R6 2.90979 -0.01644 0.03631 -0.07888 -0.04657 2.86322 R7 2.06067 -0.00620 -0.00023 -0.01782 -0.01805 2.04262 R8 2.80849 -0.00793 0.07035 -0.08022 -0.00778 2.80071 R9 2.77746 0.05008 0.04634 0.01741 0.06654 2.84400 R10 2.75185 -0.01208 0.02324 -0.02932 -0.00608 2.74577 R11 3.93427 0.02452 0.15284 -0.02150 0.13254 4.06681 R12 3.01575 0.02050 0.10633 -0.02369 0.08317 3.09893 R13 2.54243 -0.01094 0.00243 -0.02273 -0.02030 2.52214 R14 2.93301 -0.03653 0.02974 -0.14353 -0.11351 2.81950 R15 2.04186 -0.00066 0.00011 -0.00205 -0.00194 2.03992 R16 2.04255 -0.00028 0.00024 -0.00111 -0.00087 2.04169 R17 2.03934 0.00046 0.00003 0.00126 0.00128 2.04062 R18 2.03870 0.00038 -0.00021 0.00128 0.00107 2.03976 R19 2.05490 0.00205 0.00941 -0.00285 0.00656 2.06146 R20 2.05164 0.00396 0.00847 0.00364 0.01212 2.06375 A1 2.08131 0.00295 0.00393 0.01935 0.02478 2.10609 A2 2.09235 0.00440 -0.01028 0.01783 0.00218 2.09453 A3 2.10916 -0.00741 0.00621 -0.03867 -0.03074 2.07842 A4 2.16389 0.00352 0.00639 0.00720 0.01490 2.17879 A5 1.98224 0.00208 -0.01335 0.02107 0.00290 1.98515 A6 2.13703 -0.00563 0.00696 -0.02866 -0.02027 2.11676 A7 2.07227 0.00738 0.00549 0.04242 0.04799 2.12027 A8 2.06327 0.00137 -0.01349 -0.00158 -0.01799 2.04529 A9 2.14257 -0.00910 0.00714 -0.04635 -0.03873 2.10384 A10 2.35017 -0.00393 0.00455 -0.02859 -0.02286 2.32731 A11 1.66664 -0.00597 -0.04175 0.03810 -0.00304 1.66360 A12 1.64080 0.01984 0.08760 0.03622 0.12228 1.76307 A13 2.27677 -0.02695 -0.01422 -0.09046 -0.10462 2.17216 A14 2.15543 0.00104 0.00089 0.01318 0.01355 2.16898 A15 2.05587 -0.00115 -0.00868 -0.01093 -0.02052 2.03535 A16 2.06671 0.00044 0.00832 0.00380 0.01147 2.07818 A17 2.15898 0.00009 0.00032 0.00003 0.00027 2.15925 A18 2.14985 -0.00080 -0.00070 -0.00340 -0.00417 2.14568 A19 1.97435 0.00071 0.00039 0.00335 0.00366 1.97801 A20 2.15801 -0.00098 -0.00025 -0.00501 -0.00532 2.15269 A21 2.15335 0.00021 0.00017 0.00093 0.00105 2.15440 A22 1.97182 0.00078 0.00008 0.00411 0.00414 1.97596 A23 2.17941 -0.01056 0.01275 -0.05447 -0.04899 2.13042 A24 1.48477 0.01441 0.02531 0.07696 0.10419 1.58897 A25 1.98077 0.00178 -0.01082 0.00134 -0.00964 1.97114 A26 1.51034 0.01505 0.03584 0.07531 0.11655 1.62689 A27 1.88043 0.00350 -0.01728 0.03542 0.02330 1.90372 A28 2.43497 -0.03001 -0.03379 -0.16953 -0.20321 2.23176 A29 1.47395 0.01278 0.04595 0.05531 0.10552 1.57946 A30 2.11804 -0.00341 0.01762 -0.03049 -0.01973 2.09831 A31 1.68630 0.00351 -0.02660 0.08136 0.07029 1.75659 A32 1.51593 0.01157 0.01937 0.03575 0.05020 1.56613 A33 2.56331 -0.01626 -0.01880 -0.08059 -0.10757 2.45574 A34 2.08287 -0.00563 -0.01399 -0.04244 -0.06883 2.01405 D1 -0.02436 0.00000 0.00172 -0.00243 -0.00052 -0.02488 D2 3.01228 -0.00418 -0.00797 -0.06220 -0.07239 2.93990 D3 -3.13727 0.00288 0.01045 0.05731 0.06950 -3.06777 D4 -0.10062 -0.00129 0.00076 -0.00246 -0.00236 -0.10299 D5 1.21492 0.00723 0.00796 -0.04083 -0.03925 1.17568 D6 -0.23185 -0.01506 -0.03893 -0.12307 -0.16293 -0.39478 D7 -2.50803 -0.00832 -0.00809 -0.11848 -0.11936 -2.62739 D8 -1.89752 0.00999 0.01685 0.01889 0.02875 -1.86877 D9 2.93890 -0.01230 -0.03005 -0.06335 -0.09494 2.84396 D10 0.66271 -0.00557 0.00079 -0.05876 -0.05137 0.61135 D11 -0.26033 0.00150 -0.00013 0.02055 0.02029 -0.24004 D12 2.99233 -0.00203 -0.00614 -0.04427 -0.05080 2.94153 D13 2.88823 0.00532 0.00408 0.08258 0.08861 2.97683 D14 -0.14229 0.00179 -0.00193 0.01776 0.01752 -0.12478 D15 -0.00637 0.00029 -0.00015 0.01536 0.01590 0.00953 D16 3.13260 0.00211 0.00206 0.03463 0.03737 -3.11321 D17 3.12766 -0.00382 -0.00470 -0.05180 -0.05718 3.07048 D18 -0.01656 -0.00200 -0.00249 -0.03253 -0.03571 -0.05227 D19 -0.18989 -0.01638 -0.03612 -0.14104 -0.17582 -0.36571 D20 1.24649 0.01438 0.02293 0.01665 0.03622 1.28271 D21 -2.54709 -0.01132 -0.00606 -0.13488 -0.14246 -2.68955 D22 2.95855 -0.01267 -0.03198 -0.08025 -0.11037 2.84818 D23 -1.88826 0.01809 0.02707 0.07744 0.10167 -1.78659 D24 0.60135 -0.00761 -0.00192 -0.07409 -0.07701 0.52434 D25 0.32772 0.01628 0.04057 0.13397 0.17175 0.49948 D26 -1.09544 -0.01392 -0.01304 -0.02340 -0.03256 -1.12800 D27 2.72127 0.01126 0.01335 0.11826 0.12893 2.85020 D28 -2.92332 0.01302 0.03032 0.07745 0.10615 -2.81717 D29 1.93670 -0.01718 -0.02329 -0.07992 -0.09816 1.83854 D30 -0.52977 0.00799 0.00311 0.06174 0.06332 -0.46645 D31 1.73982 0.01536 0.06188 0.03291 0.09625 1.83608 D32 -0.02596 -0.00586 -0.02198 -0.04982 -0.06818 -0.09415 D33 -1.04001 0.01082 0.01134 0.06641 0.07768 -0.96233 D34 1.08810 0.00405 0.01666 0.02330 0.04786 1.13596 D35 -2.67385 -0.01516 -0.01375 -0.16704 -0.16636 -2.84021 D36 2.87640 0.01188 -0.00438 0.08055 0.06925 2.94565 D37 -1.27867 0.00511 0.00094 0.03744 0.03944 -1.23924 D38 1.24256 -0.01409 -0.02947 -0.15290 -0.17479 1.06777 D39 -1.12060 0.01372 0.01346 0.09129 0.09379 -1.02681 D40 1.06907 -0.00117 0.01360 0.01445 0.03683 1.10591 D41 3.05058 0.00994 0.01795 0.09018 0.10222 -3.13038 D42 -0.01063 0.00074 0.00006 -0.00523 -0.00597 -0.01660 D43 3.12960 -0.00129 -0.00248 -0.02662 -0.02989 3.09970 D44 3.01925 0.00420 0.00496 0.05909 0.06485 3.08410 D45 -0.12371 0.00216 0.00243 0.03770 0.04093 -0.08278 D46 0.35845 0.01327 0.04223 0.10525 0.14727 0.50572 D47 -1.06494 -0.00953 -0.02003 0.01323 -0.00745 -1.07239 D48 2.44975 0.00950 0.00435 0.15650 0.16574 2.61549 D49 -2.67785 0.00988 0.03699 0.04313 0.07978 -2.59807 D50 2.18194 -0.01292 -0.02527 -0.04889 -0.07494 2.10700 D51 -0.58656 0.00611 -0.00089 0.09439 0.09825 -0.48830 Item Value Threshold Converged? Maximum Force 0.050075 0.000450 NO RMS Force 0.012217 0.000300 NO Maximum Displacement 0.277939 0.001800 NO RMS Displacement 0.091145 0.001200 NO Predicted change in Energy=-4.635984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148381 -1.790938 1.054451 2 6 0 -0.979713 0.767116 0.075170 3 6 0 0.428629 -0.682169 1.746270 4 1 0 0.509771 -2.757908 1.388519 5 1 0 0.999316 -0.718260 2.663534 6 16 0 1.161923 -0.728625 -1.112220 7 8 0 1.232710 0.377770 -0.094452 8 8 0 0.811352 -0.766151 -2.521791 9 6 0 -1.380450 -0.497735 -0.554929 10 6 0 -2.448480 -0.639772 -1.342615 11 1 0 -3.129496 0.163619 -1.579366 12 1 0 -2.702385 -1.572278 -1.825583 13 6 0 -1.457376 1.965608 -0.253910 14 1 0 -2.201630 2.117595 -1.021413 15 1 0 -1.128033 2.884276 0.207258 16 6 0 0.129891 0.615543 1.095702 17 1 0 0.120890 1.400416 1.853272 18 6 0 -0.549799 -1.695629 -0.236845 19 1 0 -1.080007 -2.650280 -0.250458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.962301 0.000000 3 C 1.336608 2.622295 0.000000 4 H 1.085004 4.045892 2.107904 0.000000 5 H 2.112789 3.580855 1.080907 2.454685 0.000000 6 S 2.617296 2.869450 2.951413 3.285877 3.779268 7 O 2.683102 2.252815 2.271182 3.543207 2.976951 8 O 3.778786 3.507568 4.286009 4.398701 5.188952 9 C 2.569008 1.468831 2.932968 3.529633 4.008793 10 C 3.716826 2.479259 4.221465 4.549378 5.286084 11 H 4.636999 2.779077 4.943224 5.530635 5.985566 12 H 4.058235 3.471776 4.832564 4.696181 5.880825 13 C 4.289744 1.331479 3.816865 5.373903 4.663685 14 H 5.010827 2.125880 4.734660 6.077005 5.645083 15 H 4.919817 2.126455 4.184648 5.992663 4.851512 16 C 2.406906 1.515150 1.482073 3.407378 2.234509 17 H 3.289926 2.184957 2.107917 4.202247 2.432478 18 C 1.471049 2.519384 2.432523 2.211998 3.430336 19 H 1.987509 3.434340 3.183766 2.285875 4.067878 6 7 8 9 10 6 S 0.000000 7 O 1.504982 0.000000 8 O 1.452997 2.716261 0.000000 9 C 2.612957 2.794128 2.957125 0.000000 10 C 3.618837 4.018017 3.468851 1.334658 0.000000 11 H 4.408016 4.612989 4.157274 2.132140 1.079477 12 H 4.019144 4.720643 3.671634 2.125257 1.080413 13 C 3.854389 3.127814 4.213421 2.482858 2.992585 14 H 4.407119 3.959916 4.432289 2.780628 2.786965 15 H 4.476379 3.456401 4.953236 3.476009 4.069963 16 C 2.783307 1.639882 3.931886 2.499020 3.764200 17 H 3.796143 2.464868 4.930713 3.414151 4.580144 18 C 2.152062 2.737991 2.817382 1.492015 2.437734 19 H 3.075978 3.813408 3.505159 2.194634 2.666021 11 12 13 14 15 11 H 0.000000 12 H 1.804545 0.000000 13 C 2.792845 4.066551 0.000000 14 H 2.233891 3.809541 1.079849 0.000000 15 H 3.820976 5.145085 1.079396 1.802788 0.000000 16 C 4.240734 4.619768 2.482648 3.489172 2.742052 17 H 4.886479 5.508335 2.692690 3.764605 2.543817 18 C 3.451666 2.678233 3.772087 4.229038 4.637576 19 H 3.726181 2.505039 4.631289 4.958330 5.553658 16 17 18 19 16 C 0.000000 17 H 1.090879 0.000000 18 C 2.753031 3.795248 0.000000 19 H 3.733845 4.719743 1.092092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082593 0.924949 1.449656 2 6 0 -1.298320 0.552759 -0.273121 3 6 0 0.735603 1.931891 0.642074 4 1 0 1.926878 1.022200 2.124163 5 1 0 1.266938 2.873125 0.653097 6 16 0 1.266165 -0.692374 -0.599930 7 8 0 0.757696 0.593952 -1.193055 8 8 0 0.940565 -2.090752 -0.822919 9 6 0 -0.964217 -0.456245 0.740660 10 6 0 -1.808782 -1.394305 1.174324 11 1 0 -2.826947 -1.489933 0.828685 12 1 0 -1.528445 -2.149844 1.893953 13 6 0 -2.366410 0.508730 -1.066898 14 1 0 -3.100646 -0.282252 -1.030580 15 1 0 -2.576938 1.250308 -1.822434 16 6 0 -0.249409 1.635544 -0.424917 17 1 0 -0.658268 2.573503 -0.803184 18 6 0 0.398161 -0.372821 1.343218 19 1 0 0.477388 -0.727740 2.372985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927040 1.1840659 0.9973055 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 353.3246856031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995445 0.062365 0.049403 -0.052536 Ang= 10.94 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) = 0.442000331216E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0013 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 -0.012109014 -0.010778808 -0.013844346 2 6 -0.001080809 -0.005717711 0.016571110 3 6 -0.002478833 0.022285895 0.007719322 4 1 -0.004353386 -0.005011254 -0.000497192 5 1 -0.001398390 0.005731888 0.003149150 6 16 -0.019881844 -0.039656536 -0.040712371 7 8 0.008231087 0.042287979 0.039270357 8 8 0.005020153 0.004697252 0.015392278 9 6 -0.002875279 -0.019286445 0.006678010 10 6 -0.007526552 0.002194121 -0.006432438 11 1 0.000243604 0.000153936 -0.001374865 12 1 -0.001215711 -0.000351789 0.000311359 13 6 -0.002285604 0.007335283 0.000235507 14 1 -0.000859511 0.000415940 -0.001051497 15 1 -0.000208540 0.001199946 0.000374213 16 6 -0.004445433 -0.030644837 -0.016371279 17 1 0.021303039 0.015122609 -0.012491067 18 6 0.022449284 0.015178345 0.035853403 19 1 0.003471739 -0.005155812 -0.032779654 ------------------------------------------------------------------- Cartesian Forces: Max 0.042287979 RMS 0.015957523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037868189 RMS 0.007297875 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.63D-02 DEPred=-4.64D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 8.4853D-01 2.3572D+00 Trust test= 1.22D+00 RLast= 7.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01083 0.01407 0.01767 0.01885 0.02254 Eigenvalues --- 0.02298 0.02818 0.02842 0.02842 0.02868 Eigenvalues --- 0.02875 0.03195 0.04303 0.05361 0.06268 Eigenvalues --- 0.07030 0.08662 0.12078 0.13719 0.15334 Eigenvalues --- 0.15538 0.15918 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16906 0.19222 0.22237 0.24804 Eigenvalues --- 0.24994 0.27197 0.30768 0.31622 0.34715 Eigenvalues --- 0.35297 0.35702 0.35941 0.35957 0.36072 Eigenvalues --- 0.36095 0.36881 0.37237 0.38455 0.43566 Eigenvalues --- 0.44089 0.53155 0.56730 0.59835 1.05403 Eigenvalues --- 1.14531 RFO step: Lambda=-3.52892638D-02 EMin= 1.08251377D-02 Quartic linear search produced a step of 0.60678. Iteration 1 RMS(Cart)= 0.09187556 RMS(Int)= 0.01397840 Iteration 2 RMS(Cart)= 0.01135564 RMS(Int)= 0.00738734 Iteration 3 RMS(Cart)= 0.00033486 RMS(Int)= 0.00738174 Iteration 4 RMS(Cart)= 0.00000791 RMS(Int)= 0.00738174 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00738174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52582 0.02377 -0.06583 0.12161 0.06227 2.58809 R2 2.05036 0.00286 -0.00457 0.01321 0.00864 2.05901 R3 2.77988 -0.00793 -0.01094 -0.01063 -0.02093 2.75895 R4 2.77569 0.00916 -0.02519 0.04714 0.01881 2.79450 R5 2.51613 0.00937 -0.01339 0.02941 0.01602 2.53215 R6 2.86322 -0.00360 -0.02826 0.00775 -0.02481 2.83841 R7 2.04262 0.00174 -0.01095 0.01289 0.00194 2.04456 R8 2.80071 -0.00902 -0.00472 -0.01369 -0.01307 2.78765 R9 2.84400 0.03787 0.04038 0.01741 0.05465 2.89866 R10 2.74577 -0.01626 -0.00369 -0.01703 -0.02072 2.72504 R11 4.06681 -0.00755 0.08042 -0.06046 0.02013 4.08694 R12 3.09893 -0.01281 0.05047 -0.06101 -0.01341 3.08552 R13 2.52214 0.01101 -0.01232 0.03257 0.02026 2.54239 R14 2.81950 -0.00333 -0.06888 0.02890 -0.03826 2.78124 R15 2.03992 0.00026 -0.00118 0.00163 0.00045 2.04036 R16 2.04169 0.00045 -0.00053 0.00191 0.00139 2.04307 R17 2.04062 0.00140 0.00078 0.00448 0.00526 2.04588 R18 2.03976 0.00112 0.00065 0.00355 0.00420 2.04396 R19 2.06146 0.00203 0.00398 0.00536 0.00934 2.07080 R20 2.06375 0.00323 0.00735 0.00747 0.01483 2.07858 A1 2.10609 0.00420 0.01503 0.02292 0.04139 2.14748 A2 2.09453 -0.00064 0.00132 -0.01274 -0.02121 2.07332 A3 2.07842 -0.00376 -0.01865 -0.01255 -0.02803 2.05039 A4 2.17879 -0.00118 0.00904 -0.00732 0.00336 2.18215 A5 1.98515 0.00470 0.00176 0.01275 0.00753 1.99267 A6 2.11676 -0.00378 -0.01230 -0.00760 -0.01833 2.09842 A7 2.12027 0.00535 0.02912 0.02159 0.05098 2.17125 A8 2.04529 -0.00004 -0.01091 -0.00319 -0.01785 2.02744 A9 2.10384 -0.00572 -0.02350 -0.02167 -0.04438 2.05947 A10 2.32731 -0.00623 -0.01387 -0.03774 -0.04787 2.27944 A11 1.66360 0.00392 -0.00185 0.03171 0.02687 1.69046 A12 1.76307 0.00251 0.07419 -0.00597 0.06899 1.83206 A13 2.17216 -0.01036 -0.06348 -0.00982 -0.07549 2.09667 A14 2.16898 -0.00277 0.00822 -0.01356 -0.00720 2.16178 A15 2.03535 -0.00161 -0.01245 -0.00945 -0.02298 2.01237 A16 2.07818 0.00453 0.00696 0.02465 0.02978 2.10796 A17 2.15925 0.00027 0.00016 0.00190 0.00202 2.16127 A18 2.14568 0.00057 -0.00253 0.00570 0.00312 2.14879 A19 1.97801 -0.00084 0.00222 -0.00743 -0.00526 1.97275 A20 2.15269 -0.00008 -0.00323 0.00158 -0.00168 2.15101 A21 2.15440 0.00059 0.00063 0.00386 0.00446 2.15886 A22 1.97596 -0.00051 0.00251 -0.00523 -0.00276 1.97320 A23 2.13042 -0.00576 -0.02972 -0.02406 -0.06535 2.06507 A24 1.58897 0.00858 0.06322 0.04508 0.11291 1.70188 A25 1.97114 0.00163 -0.00585 0.01202 0.00913 1.98027 A26 1.62689 0.00394 0.07072 0.01439 0.09417 1.72106 A27 1.90372 0.00521 0.01414 0.04784 0.07020 1.97393 A28 2.23176 -0.01668 -0.12330 -0.12207 -0.24750 1.98426 A29 1.57946 0.00151 0.06402 0.01772 0.08930 1.66877 A30 2.09831 -0.00253 -0.01197 -0.01653 -0.03925 2.05907 A31 1.75659 0.00846 0.04265 0.09486 0.16694 1.92353 A32 1.56613 0.00479 0.03046 0.02149 0.04832 1.61446 A33 2.45574 -0.01180 -0.06527 -0.12589 -0.21002 2.24571 A34 2.01405 -0.00177 -0.04176 -0.00397 -0.07183 1.94222 D1 -0.02488 -0.00034 -0.00032 0.00339 0.00388 -0.02100 D2 2.93990 -0.00353 -0.04392 -0.01971 -0.06341 2.87649 D3 -3.06777 0.00227 0.04217 0.03221 0.07533 -2.99243 D4 -0.10299 -0.00092 -0.00143 0.00911 0.00805 -0.09494 D5 1.17568 -0.00056 -0.02381 -0.03914 -0.06901 1.10666 D6 -0.39478 -0.00696 -0.09886 -0.07421 -0.17140 -0.56618 D7 -2.62739 -0.01030 -0.07243 -0.14135 -0.19561 -2.82300 D8 -1.86877 0.00156 0.01744 -0.01279 -0.00546 -1.87424 D9 2.84396 -0.00483 -0.05760 -0.04785 -0.10785 2.73611 D10 0.61135 -0.00818 -0.03117 -0.11500 -0.13206 0.47929 D11 -0.24004 0.00173 0.01231 0.02799 0.03942 -0.20062 D12 2.94153 -0.00273 -0.03082 -0.02092 -0.05027 2.89126 D13 2.97683 0.00582 0.05376 0.06101 0.11570 3.09254 D14 -0.12478 0.00136 0.01063 0.01210 0.02601 -0.09876 D15 0.00953 0.00190 0.00965 0.02551 0.03544 0.04497 D16 -3.11321 0.00176 0.02268 0.01101 0.03397 -3.07924 D17 3.07048 -0.00213 -0.03470 -0.00905 -0.04403 3.02645 D18 -0.05227 -0.00227 -0.02167 -0.02355 -0.04550 -0.09777 D19 -0.36571 -0.00857 -0.10669 -0.07675 -0.18013 -0.54584 D20 1.28271 0.00110 0.02198 -0.03297 -0.01275 1.26996 D21 -2.68955 -0.01254 -0.08644 -0.14316 -0.23043 -2.91998 D22 2.84818 -0.00475 -0.06697 -0.04500 -0.10883 2.73935 D23 -1.78659 0.00492 0.06169 -0.00122 0.05855 -1.72803 D24 0.52434 -0.00872 -0.04673 -0.11142 -0.15913 0.36521 D25 0.49948 0.00740 0.10422 0.06498 0.16191 0.66138 D26 -1.12800 -0.00471 -0.01975 0.00476 -0.01530 -1.14330 D27 2.85020 0.01003 0.07823 0.11634 0.18794 3.03815 D28 -2.81717 0.00542 0.06441 0.04671 0.10916 -2.70802 D29 1.83854 -0.00669 -0.05956 -0.01351 -0.06805 1.77049 D30 -0.46645 0.00806 0.03842 0.09807 0.13520 -0.33125 D31 1.83608 0.00290 0.05840 -0.01624 0.04274 1.87882 D32 -0.09415 -0.00199 -0.04137 -0.02355 -0.05981 -0.15396 D33 -0.96233 0.00155 0.04713 0.01491 0.06306 -0.89927 D34 1.13596 -0.00095 0.02904 -0.00147 0.03178 1.16775 D35 -2.84021 -0.00947 -0.10094 -0.11236 -0.18053 -3.02074 D36 2.94565 0.00590 0.04202 0.04544 0.07702 3.02267 D37 -1.23924 0.00341 0.02393 0.02906 0.04574 -1.19350 D38 1.06777 -0.00511 -0.10606 -0.08183 -0.16657 0.90120 D39 -1.02681 0.00643 0.05691 0.03752 0.07928 -0.94753 D40 1.10591 0.00155 0.02235 0.01772 0.04548 1.15139 D41 -3.13038 0.00439 0.06203 0.03860 0.09264 -3.03774 D42 -0.01660 -0.00115 -0.00362 -0.01716 -0.02126 -0.03786 D43 3.09970 -0.00134 -0.01814 -0.00886 -0.02748 3.07223 D44 3.08410 0.00328 0.03935 0.03212 0.07194 -3.12714 D45 -0.08278 0.00308 0.02483 0.04042 0.06573 -0.01706 D46 0.50572 0.00569 0.08936 0.05975 0.14687 0.65259 D47 -1.07239 0.00115 -0.00452 0.02672 0.01971 -1.05268 D48 2.61549 0.01411 0.10057 0.18019 0.28520 2.90069 D49 -2.59807 0.00164 0.04841 0.01438 0.06103 -2.53704 D50 2.10700 -0.00290 -0.04547 -0.01866 -0.06613 2.04088 D51 -0.48830 0.01006 0.05962 0.13482 0.19936 -0.28894 Item Value Threshold Converged? Maximum Force 0.037868 0.000450 NO RMS Force 0.007298 0.000300 NO Maximum Displacement 0.478337 0.001800 NO RMS Displacement 0.097329 0.001200 NO Predicted change in Energy=-3.218009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057510 -1.803873 1.109038 2 6 0 -0.995988 0.727158 0.123586 3 6 0 0.363714 -0.655290 1.789254 4 1 0 0.368636 -2.793149 1.443276 5 1 0 0.918355 -0.624068 2.717681 6 16 0 1.179180 -0.729818 -1.130340 7 8 0 1.328364 0.389692 -0.092412 8 8 0 0.869785 -0.669825 -2.537511 9 6 0 -1.407704 -0.548631 -0.500643 10 6 0 -2.469437 -0.675368 -1.317159 11 1 0 -3.137699 0.135791 -1.564600 12 1 0 -2.723557 -1.600026 -1.816469 13 6 0 -1.475460 1.934356 -0.205446 14 1 0 -2.251675 2.083166 -0.945336 15 1 0 -1.118972 2.859688 0.226492 16 6 0 0.181147 0.607464 1.048839 17 1 0 0.340529 1.496525 1.669316 18 6 0 -0.529581 -1.696730 -0.223389 19 1 0 -1.011654 -2.644864 -0.503583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.913261 0.000000 3 C 1.369561 2.556248 0.000000 4 H 1.089579 3.999543 2.165679 0.000000 5 H 2.172723 3.495690 1.081933 2.575113 0.000000 6 S 2.725170 2.902838 3.032255 3.396736 3.858300 7 O 2.805402 2.358634 2.358645 3.661952 3.015367 8 O 3.904251 3.537529 4.356284 4.539419 5.255615 9 C 2.512679 1.478787 2.897054 3.460067 3.971630 10 C 3.680409 2.492765 4.204396 4.489951 5.268747 11 H 4.595649 2.790450 4.912640 5.469953 5.947007 12 H 4.041593 3.487706 4.839939 4.648778 5.896994 13 C 4.248790 1.339955 3.750687 5.335567 4.562954 14 H 4.966070 2.134971 4.670908 6.029091 5.549405 15 H 4.889968 2.138550 4.122578 5.970603 4.742708 16 C 2.415255 1.502020 1.475159 3.428542 2.201177 17 H 3.359559 2.183457 2.155279 4.295717 2.435131 18 C 1.459971 2.492621 2.435837 2.187853 3.449204 19 H 2.109721 3.429887 3.332738 2.391119 4.264398 6 7 8 9 10 6 S 0.000000 7 O 1.533902 0.000000 8 O 1.442031 2.703957 0.000000 9 C 2.668579 2.921159 3.057854 0.000000 10 C 3.653802 4.130091 3.555235 1.345377 0.000000 11 H 4.424172 4.709302 4.201845 2.143203 1.079713 12 H 4.057017 4.832124 3.781175 2.137358 1.081148 13 C 3.873031 3.203154 4.209567 2.501390 3.005753 14 H 4.440481 4.051174 4.456174 2.799356 2.791985 15 H 4.472924 3.491709 4.904317 3.496960 4.086959 16 C 2.744670 1.632785 3.868797 2.502378 3.777459 17 H 3.673965 2.303168 4.761363 3.456545 4.640265 18 C 2.162717 2.796833 2.892736 1.471768 2.450011 19 H 2.976571 3.853995 3.402566 2.133321 2.581851 11 12 13 14 15 11 H 0.000000 12 H 1.802224 0.000000 13 C 2.800923 4.079827 0.000000 14 H 2.227284 3.814112 1.082632 0.000000 15 H 3.834434 5.161146 1.081617 1.805321 0.000000 16 C 4.250561 4.638998 2.465404 3.474629 2.727466 17 H 4.940433 5.579242 2.646554 3.728281 2.463757 18 C 3.458216 2.713077 3.752304 4.215973 4.616353 19 H 3.657576 2.397075 4.612294 4.907857 5.553793 16 17 18 19 16 C 0.000000 17 H 1.095821 0.000000 18 C 2.726354 3.812650 0.000000 19 H 3.796107 4.868366 1.099937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783601 1.073719 1.575835 2 6 0 -1.311843 0.455543 -0.351355 3 6 0 0.432256 2.028038 0.658487 4 1 0 1.519061 1.246592 2.360944 5 1 0 0.831550 3.033401 0.638779 6 16 0 1.381677 -0.619840 -0.473730 7 8 0 0.883457 0.639488 -1.193958 8 8 0 1.183461 -2.015391 -0.778031 9 6 0 -0.992873 -0.493016 0.737362 10 6 0 -1.791970 -1.512209 1.101679 11 1 0 -2.754706 -1.710585 0.654950 12 1 0 -1.519127 -2.235771 1.857255 13 6 0 -2.301323 0.300202 -1.241455 14 1 0 -2.994938 -0.530749 -1.218835 15 1 0 -2.481083 0.979771 -2.063506 16 6 0 -0.298518 1.549713 -0.530323 17 1 0 -0.644352 2.362897 -1.178362 18 6 0 0.316269 -0.295531 1.380205 19 1 0 0.387829 -0.859644 2.321755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698122 1.1547351 0.9922377 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 351.7526504051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998105 0.012192 0.042752 -0.042549 Ang= 7.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.991595870323E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004091812 0.013216718 -0.000708064 2 6 -0.001737917 0.005295340 -0.001809282 3 6 0.001217741 -0.008201544 -0.014160116 4 1 -0.004927866 0.001334440 0.003529996 5 1 -0.004254961 -0.001234372 0.001651563 6 16 -0.012601741 -0.035042208 -0.016992951 7 8 -0.015897305 0.025178413 0.037751416 8 8 -0.002553006 0.002706016 0.007956362 9 6 -0.012753218 0.003783561 -0.006418809 10 6 0.002509313 0.002841993 0.001790182 11 1 0.000460271 -0.000365804 0.000362133 12 1 -0.000537772 0.000459182 0.001190500 13 6 -0.001693535 -0.002114111 0.001029918 14 1 -0.000652708 -0.000197863 0.000891742 15 1 -0.000267729 -0.000450957 0.000086323 16 6 0.007591465 -0.015492971 -0.010762745 17 1 0.013128807 0.004287892 -0.008511665 18 6 0.015253658 0.004733381 0.018264042 19 1 0.013624691 -0.000737107 -0.015140545 ------------------------------------------------------------------- Cartesian Forces: Max 0.037751416 RMS 0.010719510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027263344 RMS 0.005434477 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.43D-02 DEPred=-3.22D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-01 DXNew= 1.4270D+00 2.7376D+00 Trust test= 1.07D+00 RLast= 9.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01092 0.01378 0.01793 0.01839 0.02159 Eigenvalues --- 0.02386 0.02670 0.02841 0.02842 0.02866 Eigenvalues --- 0.02878 0.03106 0.05215 0.05421 0.05945 Eigenvalues --- 0.06945 0.09345 0.12671 0.13349 0.15109 Eigenvalues --- 0.15343 0.15814 0.15999 0.16000 0.16002 Eigenvalues --- 0.16008 0.16272 0.19049 0.22209 0.24603 Eigenvalues --- 0.24944 0.27760 0.30819 0.31967 0.34719 Eigenvalues --- 0.35315 0.35940 0.35957 0.36066 0.36095 Eigenvalues --- 0.36791 0.37064 0.37411 0.38395 0.43440 Eigenvalues --- 0.46614 0.53363 0.56732 0.61501 1.02713 Eigenvalues --- 1.13292 RFO step: Lambda=-1.72040499D-02 EMin= 1.09206545D-02 Quartic linear search produced a step of 0.50858. Iteration 1 RMS(Cart)= 0.08610535 RMS(Int)= 0.00879606 Iteration 2 RMS(Cart)= 0.00815935 RMS(Int)= 0.00428959 Iteration 3 RMS(Cart)= 0.00014028 RMS(Int)= 0.00428810 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00428810 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00428810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58809 -0.01375 0.03167 -0.07146 -0.03543 2.55267 R2 2.05901 -0.00154 0.00440 -0.00747 -0.00307 2.05594 R3 2.75895 -0.00632 -0.01065 -0.01544 -0.02526 2.73369 R4 2.79450 -0.00135 0.00957 -0.00594 0.00354 2.79804 R5 2.53215 -0.00205 0.00815 -0.00868 -0.00053 2.53162 R6 2.83841 0.00290 -0.01262 0.01699 0.00308 2.84149 R7 2.04456 -0.00080 0.00099 -0.00453 -0.00354 2.04102 R8 2.78765 -0.00363 -0.00664 -0.00334 -0.00693 2.78071 R9 2.89866 0.02433 0.02779 0.02009 0.04383 2.94248 R10 2.72504 -0.00710 -0.01054 -0.00608 -0.01662 2.70843 R11 4.08694 -0.02093 0.01024 -0.07477 -0.06521 4.02174 R12 3.08552 -0.02726 -0.00682 -0.06905 -0.07811 3.00740 R13 2.54239 -0.00422 0.01030 -0.01424 -0.00394 2.53845 R14 2.78124 0.01138 -0.01946 0.05197 0.03372 2.81496 R15 2.04036 -0.00064 0.00023 -0.00253 -0.00230 2.03806 R16 2.04307 -0.00082 0.00071 -0.00324 -0.00254 2.04054 R17 2.04588 -0.00017 0.00267 -0.00141 0.00126 2.04714 R18 2.04396 -0.00044 0.00213 -0.00227 -0.00014 2.04382 R19 2.07080 0.00057 0.00475 0.00189 0.00664 2.07744 R20 2.07858 -0.00148 0.00754 -0.00612 0.00142 2.08000 A1 2.14748 -0.00305 0.02105 -0.01906 0.00475 2.15223 A2 2.07332 0.00199 -0.01079 -0.00281 -0.01943 2.05389 A3 2.05039 0.00111 -0.01425 0.02585 0.01382 2.06421 A4 2.18215 -0.00169 0.00171 -0.00220 0.00111 2.18325 A5 1.99267 -0.00112 0.00383 -0.01787 -0.01801 1.97466 A6 2.09842 0.00281 -0.00932 0.02415 0.01599 2.11442 A7 2.17125 -0.00359 0.02593 -0.02385 0.00327 2.17452 A8 2.02744 0.00337 -0.00908 0.00750 -0.00442 2.02302 A9 2.05947 0.00039 -0.02257 0.02375 0.00236 2.06182 A10 2.27944 -0.00118 -0.02435 -0.03247 -0.05319 2.22625 A11 1.69046 -0.00251 0.01366 -0.01602 -0.00519 1.68527 A12 1.83206 -0.00105 0.03509 -0.01378 0.02110 1.85316 A13 2.09667 -0.00138 -0.03839 0.00671 -0.03268 2.06399 A14 2.16178 -0.00261 -0.00366 -0.00850 -0.01243 2.14934 A15 2.01237 -0.00271 -0.01169 -0.01810 -0.03109 1.98128 A16 2.10796 0.00529 0.01515 0.02734 0.04204 2.15000 A17 2.16127 -0.00039 0.00102 -0.00316 -0.00222 2.15905 A18 2.14879 0.00033 0.00159 0.00164 0.00313 2.15193 A19 1.97275 0.00008 -0.00268 0.00222 -0.00055 1.97220 A20 2.15101 -0.00004 -0.00086 -0.00024 -0.00123 2.14978 A21 2.15886 -0.00008 0.00227 -0.00135 0.00080 2.15966 A22 1.97320 0.00014 -0.00140 0.00200 0.00047 1.97367 A23 2.06507 -0.00195 -0.03324 -0.00283 -0.04470 2.02037 A24 1.70188 0.00512 0.05742 0.02361 0.08504 1.78691 A25 1.98027 -0.00012 0.00464 0.01131 0.01943 1.99970 A26 1.72106 -0.00078 0.04789 0.00967 0.06155 1.78261 A27 1.97393 0.00432 0.03570 0.02103 0.06191 2.03584 A28 1.98426 -0.00784 -0.12587 -0.07541 -0.20266 1.78160 A29 1.66877 0.00063 0.04542 0.02505 0.07440 1.74317 A30 2.05907 -0.00227 -0.01996 -0.00610 -0.03481 2.02425 A31 1.92353 0.00526 0.08490 0.02777 0.12985 2.05338 A32 1.61446 0.00320 0.02458 0.02366 0.04919 1.66364 A33 2.24571 -0.00973 -0.10681 -0.11401 -0.23075 2.01496 A34 1.94222 0.00113 -0.03653 0.02984 -0.02078 1.92144 D1 -0.02100 -0.00001 0.00197 0.00915 0.01172 -0.00927 D2 2.87649 0.00091 -0.03225 0.04830 0.01783 2.89432 D3 -2.99243 -0.00047 0.03831 -0.02135 0.01643 -2.97600 D4 -0.09494 0.00044 0.00409 0.01780 0.02254 -0.07241 D5 1.10666 0.00078 -0.03510 -0.01018 -0.04603 1.06064 D6 -0.56618 -0.00288 -0.08717 -0.04990 -0.13467 -0.70085 D7 -2.82300 -0.00765 -0.09948 -0.11514 -0.20558 -3.02858 D8 -1.87424 0.00076 -0.00278 -0.03475 -0.04088 -1.91512 D9 2.73611 -0.00290 -0.05485 -0.07448 -0.12953 2.60658 D10 0.47929 -0.00767 -0.06716 -0.13972 -0.20044 0.27885 D11 -0.20062 0.00151 0.02005 0.02867 0.04815 -0.15248 D12 2.89126 0.00105 -0.02557 0.04648 0.02312 2.91438 D13 3.09254 0.00133 0.05884 -0.00420 0.05359 -3.13706 D14 -0.09876 0.00086 0.01323 0.01361 0.02856 -0.07020 D15 0.04497 0.00102 0.01802 0.01053 0.02828 0.07325 D16 -3.07924 -0.00016 0.01728 -0.02053 -0.00352 -3.08276 D17 3.02645 0.00087 -0.02239 0.04171 0.01959 3.04604 D18 -0.09777 -0.00031 -0.02314 0.01066 -0.01221 -0.10998 D19 -0.54584 -0.00132 -0.09161 -0.03716 -0.12551 -0.67135 D20 1.26996 0.00026 -0.00648 -0.01274 -0.01836 1.25160 D21 -2.91998 -0.00595 -0.11719 -0.08219 -0.19818 -3.11816 D22 2.73935 -0.00109 -0.05535 -0.06602 -0.11905 2.62030 D23 -1.72803 0.00049 0.02978 -0.04160 -0.01190 -1.73993 D24 0.36521 -0.00572 -0.08093 -0.11105 -0.19172 0.17349 D25 0.66138 0.00314 0.08234 0.03395 0.11219 0.77357 D26 -1.14330 -0.00185 -0.00778 0.00140 -0.00862 -1.15192 D27 3.03815 0.00592 0.09558 0.07484 0.16758 -3.07746 D28 -2.70802 0.00337 0.05552 0.06368 0.11810 -2.58992 D29 1.77049 -0.00161 -0.03461 0.03113 -0.00271 1.76778 D30 -0.33125 0.00616 0.06876 0.10457 0.17348 -0.15777 D31 1.87882 -0.00489 0.02174 -0.04592 -0.02285 1.85597 D32 -0.15396 -0.00018 -0.03042 0.00834 -0.01889 -0.17285 D33 -0.89927 0.00113 0.03207 -0.00034 0.03020 -0.86907 D34 1.16775 -0.00066 0.01616 -0.00072 0.01513 1.18288 D35 -3.02074 -0.00106 -0.09181 0.00445 -0.06829 -3.08903 D36 3.02267 0.00418 0.03917 0.05031 0.08348 3.10616 D37 -1.19350 0.00239 0.02326 0.04993 0.06841 -1.12508 D38 0.90120 0.00199 -0.08471 0.05510 -0.01501 0.88620 D39 -0.94753 -0.00230 0.04032 -0.02402 0.00851 -0.93902 D40 1.15139 -0.00323 0.02313 -0.01867 0.00666 1.15805 D41 -3.03774 -0.00197 0.04712 -0.02053 0.02454 -3.01320 D42 -0.03786 -0.00045 -0.01081 0.00015 -0.01048 -0.04834 D43 3.07223 0.00059 -0.01397 0.02938 0.01559 3.08782 D44 -3.12714 0.00027 0.03659 -0.01730 0.01911 -3.10803 D45 -0.01706 0.00131 0.03343 0.01193 0.04518 0.02812 D46 0.65259 0.00119 0.07470 0.02975 0.10186 0.75445 D47 -1.05268 -0.00101 0.01003 -0.01087 -0.00296 -1.05563 D48 2.90069 0.00791 0.14505 0.09442 0.23986 3.14055 D49 -2.53704 0.00050 0.03104 0.04591 0.07513 -2.46191 D50 2.04088 -0.00169 -0.03363 0.00529 -0.02968 2.01120 D51 -0.28894 0.00722 0.10139 0.11058 0.21314 -0.07581 Item Value Threshold Converged? Maximum Force 0.027263 0.000450 NO RMS Force 0.005434 0.000300 NO Maximum Displacement 0.377233 0.001800 NO RMS Displacement 0.089367 0.001200 NO Predicted change in Energy=-1.651826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001191 -1.790660 1.148504 2 6 0 -0.999717 0.717050 0.127426 3 6 0 0.315616 -0.644909 1.790054 4 1 0 0.231705 -2.778693 1.539906 5 1 0 0.816950 -0.595586 2.745437 6 16 0 1.211088 -0.775048 -1.126794 7 8 0 1.378248 0.371273 -0.086335 8 8 0 0.894439 -0.651716 -2.519163 9 6 0 -1.413632 -0.561985 -0.493134 10 6 0 -2.478138 -0.674034 -1.304738 11 1 0 -3.142208 0.143380 -1.537108 12 1 0 -2.754150 -1.594769 -1.796716 13 6 0 -1.515269 1.918090 -0.166580 14 1 0 -2.342686 2.056303 -0.852011 15 1 0 -1.160414 2.845423 0.262221 16 6 0 0.225368 0.586413 0.989442 17 1 0 0.540152 1.518109 1.480756 18 6 0 -0.479981 -1.688312 -0.212728 19 1 0 -0.840687 -2.608129 -0.697846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.885874 0.000000 3 C 1.350813 2.519795 0.000000 4 H 1.087954 3.966323 2.150034 0.000000 5 H 2.155865 3.446343 1.080059 2.561596 0.000000 6 S 2.770933 2.947386 3.053982 3.476359 3.896373 7 O 2.846337 2.412463 2.383830 3.725789 3.044471 8 O 3.943492 3.530691 4.347922 4.630257 5.265469 9 C 2.489902 1.480659 2.865331 3.428437 3.932553 10 C 3.660672 2.484338 4.169370 4.456999 5.221846 11 H 4.562786 2.773092 4.862916 5.421237 5.878878 12 H 4.036271 3.482078 4.815664 4.631420 5.863641 13 C 4.216243 1.339675 3.708035 5.293749 4.498628 14 H 4.927859 2.134587 4.619917 5.977118 5.473341 15 H 4.860305 2.138683 4.085996 5.933056 4.681546 16 C 2.393138 1.503653 1.471489 3.409838 2.197866 17 H 3.369184 2.200999 2.196527 4.308265 2.478658 18 C 1.446605 2.484270 2.394326 2.183381 3.409812 19 H 2.186783 3.429749 3.373561 2.487297 4.319061 6 7 8 9 10 6 S 0.000000 7 O 1.557096 0.000000 8 O 1.433237 2.683138 0.000000 9 C 2.708519 2.971709 3.072463 0.000000 10 C 3.694897 4.177187 3.584634 1.343290 0.000000 11 H 4.468004 4.753020 4.229790 2.139017 1.078494 12 H 4.104127 4.885432 3.837119 2.136108 1.079805 13 C 3.950699 3.282000 4.236181 2.503545 2.990255 14 H 4.552073 4.155832 4.537812 2.801315 2.770929 15 H 4.545459 3.561983 4.918180 3.499302 4.071650 16 C 2.702531 1.591450 3.780334 2.490617 3.763101 17 H 3.536671 2.115045 4.564319 3.469915 4.655593 18 C 2.128211 2.776847 2.878055 1.489612 2.492765 19 H 2.784595 3.764898 3.186755 2.134684 2.605818 11 12 13 14 15 11 H 0.000000 12 H 1.799763 0.000000 13 C 2.770356 4.065999 0.000000 14 H 2.183545 3.793692 1.083300 0.000000 15 H 3.803437 5.147283 1.081545 1.806099 0.000000 16 C 4.233238 4.625772 2.477815 3.485173 2.748157 17 H 4.955518 5.593234 2.664293 3.747294 2.477603 18 C 3.492354 2.773016 3.752344 4.230898 4.609048 19 H 3.684041 2.428118 4.606947 4.902723 5.546637 16 17 18 19 16 C 0.000000 17 H 1.099334 0.000000 18 C 2.667790 3.766921 0.000000 19 H 3.766764 4.866094 1.100687 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595150 1.143478 1.612715 2 6 0 -1.328090 0.380958 -0.399243 3 6 0 0.246300 2.037527 0.662096 4 1 0 1.214412 1.395033 2.471132 5 1 0 0.535871 3.078043 0.663139 6 16 0 1.467051 -0.554060 -0.396320 7 8 0 0.935704 0.684802 -1.175702 8 8 0 1.313564 -1.936166 -0.743298 9 6 0 -1.003591 -0.540312 0.713552 10 6 0 -1.773024 -1.589919 1.046307 11 1 0 -2.708074 -1.823781 0.562427 12 1 0 -1.514418 -2.291027 1.825762 13 6 0 -2.307055 0.192879 -1.294220 14 1 0 -3.004546 -0.634522 -1.244679 15 1 0 -2.491860 0.853797 -2.130147 16 6 0 -0.310515 1.473506 -0.577709 17 1 0 -0.540424 2.185245 -1.383381 18 6 0 0.306223 -0.251559 1.361592 19 1 0 0.489686 -0.966256 2.178330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865976 1.1375801 0.9845202 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 351.8567382433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 0.003685 0.020736 -0.027124 Ang= 3.94 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) = -0.776158626564E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005402344 -0.006736423 -0.002187757 2 6 0.000885374 0.006545551 -0.005634791 3 6 0.009007535 0.002458645 0.000913294 4 1 -0.004604751 -0.000244438 0.003014919 5 1 -0.003811825 -0.000354258 0.003581407 6 16 -0.010061317 -0.035988122 -0.000596256 7 8 -0.021950701 0.018341938 0.032031366 8 8 -0.006363424 0.002979805 -0.003226110 9 6 -0.005192733 0.002727192 -0.004704208 10 6 0.003674989 -0.001849828 0.004043268 11 1 0.000014740 0.000235415 0.000043606 12 1 -0.000113956 0.000000041 0.000370649 13 6 -0.001908506 -0.003143806 0.003510976 14 1 0.000018476 -0.000128576 0.000651146 15 1 0.000246170 -0.000449194 -0.000333075 16 6 0.017063239 0.005028698 -0.013814906 17 1 0.002747031 0.000433050 0.000100353 18 6 0.003856008 0.010495303 -0.016974624 19 1 0.011091307 -0.000350994 -0.000789257 ------------------------------------------------------------------- Cartesian Forces: Max 0.035988122 RMS 0.009147907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025818149 RMS 0.004788350 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.77D-02 DEPred=-1.65D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 2.4000D+00 2.3729D+00 Trust test= 1.07D+00 RLast= 7.91D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01104 0.01313 0.01763 0.01818 0.02066 Eigenvalues --- 0.02420 0.02693 0.02841 0.02851 0.02870 Eigenvalues --- 0.02884 0.03332 0.05119 0.05957 0.06259 Eigenvalues --- 0.07615 0.09773 0.12239 0.13102 0.14858 Eigenvalues --- 0.15316 0.15397 0.15996 0.16000 0.16001 Eigenvalues --- 0.16004 0.16078 0.19039 0.21881 0.24358 Eigenvalues --- 0.24981 0.25611 0.30938 0.32088 0.34720 Eigenvalues --- 0.35305 0.35932 0.35955 0.36063 0.36094 Eigenvalues --- 0.36184 0.37227 0.37355 0.38576 0.43089 Eigenvalues --- 0.46810 0.54073 0.56734 0.61087 1.00472 Eigenvalues --- 1.13751 RFO step: Lambda=-1.01967047D-02 EMin= 1.10363233D-02 Quartic linear search produced a step of 0.45470. Iteration 1 RMS(Cart)= 0.07226133 RMS(Int)= 0.00317481 Iteration 2 RMS(Cart)= 0.00379020 RMS(Int)= 0.00126716 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00126714 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55267 0.00733 -0.01611 0.02754 0.01272 2.56539 R2 2.05594 0.00032 -0.00140 0.00138 -0.00002 2.05592 R3 2.73369 0.00532 -0.01148 0.01757 0.00652 2.74021 R4 2.79804 0.00371 0.00161 0.01227 0.01472 2.81276 R5 2.53162 -0.00354 -0.00024 -0.00861 -0.00885 2.52277 R6 2.84149 0.00382 0.00140 0.01303 0.01442 2.85592 R7 2.04102 0.00138 -0.00161 0.00492 0.00331 2.04432 R8 2.78071 0.00389 -0.00315 0.01169 0.00921 2.78992 R9 2.94248 0.02475 0.01993 0.01756 0.03539 2.97788 R10 2.70843 0.00480 -0.00756 0.00487 -0.00268 2.70574 R11 4.02174 -0.02486 -0.02965 -0.10789 -0.13796 3.88378 R12 3.00740 -0.02582 -0.03552 -0.07023 -0.10669 2.90071 R13 2.53845 -0.00539 -0.00179 -0.01259 -0.01438 2.52407 R14 2.81496 0.00295 0.01533 0.00336 0.01935 2.83431 R15 2.03806 0.00016 -0.00105 0.00079 -0.00026 2.03780 R16 2.04054 -0.00014 -0.00115 -0.00023 -0.00138 2.03915 R17 2.04714 -0.00044 0.00057 -0.00162 -0.00104 2.04610 R18 2.04382 -0.00044 -0.00006 -0.00150 -0.00156 2.04227 R19 2.07744 0.00120 0.00302 0.00435 0.00737 2.08481 R20 2.08000 -0.00299 0.00064 -0.00994 -0.00930 2.07070 A1 2.15223 -0.00119 0.00216 -0.00065 0.00230 2.15454 A2 2.05389 0.00036 -0.00884 -0.00547 -0.01653 2.03736 A3 2.06421 0.00107 0.00628 0.01314 0.02009 2.08429 A4 2.18325 -0.00083 0.00050 0.00432 0.00571 2.18896 A5 1.97466 0.00055 -0.00819 -0.00494 -0.01534 1.95933 A6 2.11442 0.00043 0.00727 0.00643 0.01444 2.12885 A7 2.17452 -0.00091 0.00149 0.00150 0.00335 2.17787 A8 2.02302 -0.00038 -0.00201 -0.00812 -0.01212 2.01090 A9 2.06182 0.00175 0.00107 0.01776 0.01914 2.08097 A10 2.22625 -0.00190 -0.02419 -0.03254 -0.05696 2.16929 A11 1.68527 -0.00099 -0.00236 -0.00802 -0.01229 1.67298 A12 1.85316 -0.00417 0.00959 -0.03158 -0.02403 1.82913 A13 2.06399 0.00250 -0.01486 0.02818 0.01317 2.07716 A14 2.14934 0.00131 -0.00565 0.01325 0.00814 2.15749 A15 1.98128 0.00134 -0.01414 0.00033 -0.01491 1.96636 A16 2.15000 -0.00263 0.01912 -0.01187 0.00764 2.15764 A17 2.15905 -0.00019 -0.00101 -0.00110 -0.00215 2.15690 A18 2.15193 0.00003 0.00142 -0.00065 0.00073 2.15266 A19 1.97220 0.00017 -0.00025 0.00172 0.00143 1.97363 A20 2.14978 0.00011 -0.00056 0.00068 0.00006 2.14984 A21 2.15966 -0.00028 0.00036 -0.00214 -0.00183 2.15782 A22 1.97367 0.00017 0.00021 0.00163 0.00178 1.97545 A23 2.02037 -0.00058 -0.02033 -0.00987 -0.03438 1.98599 A24 1.78691 -0.00055 0.03867 0.00553 0.04612 1.83303 A25 1.99970 0.00085 0.00883 0.00528 0.01640 2.01610 A26 1.78261 -0.00167 0.02799 -0.00283 0.02671 1.80932 A27 2.03584 0.00017 0.02815 -0.00791 0.02205 2.05789 A28 1.78160 0.00160 -0.09215 0.01565 -0.07729 1.70431 A29 1.74317 0.00006 0.03383 0.01383 0.05005 1.79322 A30 2.02425 -0.00171 -0.01583 -0.01379 -0.03465 1.98961 A31 2.05338 -0.00054 0.05904 -0.01785 0.04490 2.09828 A32 1.66364 0.00156 0.02236 0.02735 0.05137 1.71502 A33 2.01496 -0.00360 -0.10492 -0.04238 -0.14906 1.86590 A34 1.92144 0.00379 -0.00945 0.03457 0.02441 1.94585 D1 -0.00927 -0.00001 0.00533 0.00436 0.00983 0.00055 D2 2.89432 0.00244 0.00811 0.06143 0.07020 2.96452 D3 -2.97600 -0.00175 0.00747 -0.04428 -0.03715 -3.01315 D4 -0.07241 0.00070 0.01025 0.01279 0.02322 -0.04918 D5 1.06064 0.00106 -0.02093 -0.00124 -0.02140 1.03924 D6 -0.70085 -0.00030 -0.06123 -0.03615 -0.09578 -0.79662 D7 -3.02858 -0.00381 -0.09348 -0.05514 -0.14751 3.10710 D8 -1.91512 -0.00037 -0.01859 -0.04607 -0.06475 -1.97987 D9 2.60658 -0.00172 -0.05890 -0.08098 -0.13913 2.46745 D10 0.27885 -0.00523 -0.09114 -0.09997 -0.19086 0.08799 D11 -0.15248 0.00045 0.02189 0.02439 0.04588 -0.10660 D12 2.91438 0.00073 0.01051 0.04876 0.05999 2.97437 D13 -3.13706 -0.00074 0.02437 -0.01782 0.00543 -3.13163 D14 -0.07020 -0.00046 0.01299 0.00654 0.01955 -0.05065 D15 0.07325 -0.00021 0.01286 -0.02387 -0.01157 0.06168 D16 -3.08276 -0.00033 -0.00160 -0.00854 -0.01069 -3.09346 D17 3.04604 0.00106 0.00891 0.02055 0.03001 3.07605 D18 -0.10998 0.00095 -0.00555 0.03588 0.03088 -0.07909 D19 -0.67135 -0.00023 -0.05707 -0.03328 -0.08851 -0.75987 D20 1.25160 -0.00278 -0.00835 -0.03741 -0.04473 1.20687 D21 -3.11816 -0.00088 -0.09011 -0.01391 -0.10269 3.06233 D22 2.62030 -0.00124 -0.05413 -0.07347 -0.12660 2.49369 D23 -1.73993 -0.00378 -0.00541 -0.07760 -0.08282 -1.82275 D24 0.17349 -0.00189 -0.08717 -0.05410 -0.14078 0.03271 D25 0.77357 -0.00053 0.05101 0.02112 0.07071 0.84428 D26 -1.15192 0.00135 -0.00392 0.02029 0.01524 -1.13668 D27 -3.07746 0.00040 0.07620 0.00665 0.08221 -2.99525 D28 -2.58992 0.00140 0.05370 0.07229 0.12554 -2.46438 D29 1.76778 0.00329 -0.00123 0.07146 0.07007 1.83784 D30 -0.15777 0.00234 0.07888 0.05782 0.13704 -0.02073 D31 1.85597 -0.00602 -0.01039 -0.05185 -0.06054 1.79543 D32 -0.17285 0.00152 -0.00859 0.01492 0.00686 -0.16599 D33 -0.86907 -0.00225 0.01373 -0.01557 -0.00302 -0.87209 D34 1.18288 -0.00362 0.00688 -0.02042 -0.01274 1.17014 D35 -3.08903 0.00047 -0.03105 0.02122 -0.00758 -3.09661 D36 3.10616 0.00212 0.03796 0.03815 0.07443 -3.10260 D37 -1.12508 0.00075 0.03111 0.03330 0.06472 -1.06037 D38 0.88620 0.00484 -0.00682 0.07494 0.06987 0.95607 D39 -0.93902 -0.00062 0.00387 -0.00512 -0.00230 -0.94132 D40 1.15805 -0.00209 0.00303 -0.01488 -0.01063 1.14742 D41 -3.01320 -0.00193 0.01116 -0.01865 -0.00646 -3.01966 D42 -0.04834 0.00027 -0.00476 0.02402 0.01965 -0.02868 D43 3.08782 0.00055 0.00709 0.01547 0.02296 3.11078 D44 -3.10803 -0.00022 0.00869 -0.00334 0.00494 -3.10309 D45 0.02812 0.00006 0.02054 -0.01189 0.00825 0.03637 D46 0.75445 0.00032 0.04631 0.02553 0.07010 0.82455 D47 -1.05563 -0.00020 -0.00134 -0.00152 -0.00439 -1.06002 D48 3.14055 0.00187 0.10906 0.02170 0.12956 -3.01308 D49 -2.46191 0.00079 0.03416 0.05114 0.08424 -2.37767 D50 2.01120 0.00027 -0.01350 0.02408 0.00975 2.02095 D51 -0.07581 0.00234 0.09691 0.04731 0.14370 0.06789 Item Value Threshold Converged? Maximum Force 0.025818 0.000450 NO RMS Force 0.004788 0.000300 NO Maximum Displacement 0.297282 0.001800 NO RMS Displacement 0.072801 0.001200 NO Predicted change in Energy=-8.395037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037215 -1.776089 1.151379 2 6 0 -0.983291 0.730577 0.109946 3 6 0 0.298418 -0.621303 1.781257 4 1 0 0.087178 -2.760507 1.597548 5 1 0 0.718298 -0.560654 2.776412 6 16 0 1.231425 -0.844916 -1.121250 7 8 0 1.392952 0.334231 -0.088417 8 8 0 0.868531 -0.669803 -2.495202 9 6 0 -1.397097 -0.554850 -0.516089 10 6 0 -2.471257 -0.683792 -1.299411 11 1 0 -3.145648 0.126832 -1.525113 12 1 0 -2.751723 -1.611799 -1.773266 13 6 0 -1.548170 1.918726 -0.116799 14 1 0 -2.415340 2.051058 -0.751501 15 1 0 -1.196732 2.842007 0.321379 16 6 0 0.275787 0.587139 0.933433 17 1 0 0.674846 1.523714 1.358523 18 6 0 -0.432094 -1.669294 -0.239783 19 1 0 -0.683372 -2.569079 -0.812451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874546 0.000000 3 C 1.357544 2.502727 0.000000 4 H 1.087943 3.942909 2.157444 0.000000 5 H 2.165367 3.416537 1.081808 2.574370 0.000000 6 S 2.764303 2.983788 3.056969 3.517194 3.941557 7 O 2.834770 2.417223 2.367854 3.758315 3.076235 8 O 3.916861 3.489572 4.314567 4.661777 5.274884 9 C 2.474096 1.488448 2.856044 3.396389 3.913501 10 C 3.622712 2.490135 4.143130 4.387564 5.176945 11 H 4.521843 2.777357 4.832534 5.342182 5.822871 12 H 3.993631 3.487201 4.787387 4.554259 5.817690 13 C 4.188427 1.334991 3.669367 5.244862 4.433382 14 H 4.891164 2.129912 4.573933 5.910312 5.393227 15 H 4.833238 2.132697 4.044903 5.887716 4.612226 16 C 2.393808 1.511285 1.476364 3.418092 2.215810 17 H 3.382105 2.222032 2.218446 4.330939 2.521287 18 C 1.450057 2.487069 2.390928 2.199131 3.413197 19 H 2.214267 3.439259 3.388962 2.537418 4.344926 6 7 8 9 10 6 S 0.000000 7 O 1.575825 0.000000 8 O 1.431817 2.660022 0.000000 9 C 2.712838 2.959348 3.010511 0.000000 10 C 3.710466 4.175523 3.547436 1.335680 0.000000 11 H 4.501796 4.765081 4.205869 2.130786 1.078358 12 H 4.108370 4.878943 3.809828 2.129002 1.079072 13 C 4.046331 3.340902 4.265880 2.510146 3.003958 14 H 4.671432 4.229688 4.607319 2.807667 2.789756 15 H 4.644409 3.628131 4.952903 3.504303 4.084438 16 C 2.680625 1.534991 3.699566 2.490742 3.761265 17 H 3.474114 2.006036 4.438494 3.482462 4.672864 18 C 2.055207 2.714372 2.788821 1.499854 2.500443 19 H 2.595100 3.642054 2.974442 2.157395 2.643477 11 12 13 14 15 11 H 0.000000 12 H 1.799888 0.000000 13 C 2.783194 4.081303 0.000000 14 H 2.198743 3.817550 1.082747 0.000000 15 H 3.818374 5.161582 1.080720 1.806011 0.000000 16 C 4.238225 4.618156 2.490569 3.496316 2.761767 17 H 4.986262 5.601867 2.697111 3.778828 2.513239 18 C 3.498788 2.781287 3.759607 4.246898 4.609926 19 H 3.720030 2.473383 4.623008 4.934480 5.552383 16 17 18 19 16 C 0.000000 17 H 1.103233 0.000000 18 C 2.639890 3.738341 0.000000 19 H 3.732266 4.827923 1.095766 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503306 1.096663 1.653579 2 6 0 -1.351653 0.320404 -0.400580 3 6 0 0.110029 2.009198 0.728625 4 1 0 1.014502 1.360827 2.576897 5 1 0 0.262000 3.077047 0.811759 6 16 0 1.529216 -0.456433 -0.390137 7 8 0 0.904196 0.783524 -1.135176 8 8 0 1.376936 -1.814712 -0.816738 9 6 0 -0.961453 -0.637582 0.669694 10 6 0 -1.675129 -1.720547 0.988901 11 1 0 -2.608771 -1.980323 0.515947 12 1 0 -1.373967 -2.427003 1.746936 13 6 0 -2.377412 0.165867 -1.240899 14 1 0 -3.069424 -0.664976 -1.184680 15 1 0 -2.609428 0.859779 -2.036268 16 6 0 -0.353484 1.444675 -0.554387 17 1 0 -0.549124 2.143466 -1.385374 18 6 0 0.360403 -0.300598 1.293154 19 1 0 0.690060 -1.084868 1.983769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3123776 1.1349308 0.9812582 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 352.5960433225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 -0.020807 -0.001327 -0.026609 Ang= -3.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.181680660345E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9995 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 0.008052899 0.001185781 0.008869109 2 6 0.001893330 -0.000970068 -0.004502993 3 6 0.003388234 -0.010544428 0.000717635 4 1 -0.003389928 0.000879784 0.000870596 5 1 -0.003690317 0.000209655 0.000922921 6 16 -0.009836983 -0.034314720 0.005430838 7 8 -0.012241501 0.018456446 0.023196139 8 8 -0.006037303 0.004068924 -0.011162580 9 6 0.003189709 0.004151840 0.002124283 10 6 -0.001058307 -0.002403437 0.000588296 11 1 -0.000597317 0.000494547 -0.000230030 12 1 -0.000245183 -0.000440385 -0.000408873 13 6 -0.001991612 -0.000891594 0.002694180 14 1 -0.000036633 0.000106948 0.000214164 15 1 0.000204934 0.000183362 -0.000189231 16 6 0.016372204 0.010345111 -0.013634949 17 1 -0.003500463 0.001121599 0.005429328 18 6 0.006866696 0.012109368 -0.025362170 19 1 0.002657542 -0.003748731 0.004433336 ------------------------------------------------------------------- Cartesian Forces: Max 0.034314720 RMS 0.008750502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025007121 RMS 0.004168943 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.04D-02 DEPred=-8.40D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 3.9907D+00 1.8289D+00 Trust test= 1.24D+00 RLast= 6.10D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01105 0.01206 0.01698 0.01830 0.02020 Eigenvalues --- 0.02456 0.02740 0.02841 0.02851 0.02872 Eigenvalues --- 0.02885 0.03808 0.05117 0.06193 0.06523 Eigenvalues --- 0.08147 0.09806 0.11144 0.12479 0.14379 Eigenvalues --- 0.15069 0.15572 0.15947 0.16000 0.16000 Eigenvalues --- 0.16001 0.16029 0.17945 0.20393 0.22277 Eigenvalues --- 0.24866 0.25132 0.30899 0.32014 0.34720 Eigenvalues --- 0.35276 0.35916 0.35946 0.36052 0.36090 Eigenvalues --- 0.36111 0.37181 0.37337 0.38186 0.43005 Eigenvalues --- 0.48590 0.53610 0.56782 0.61192 0.94225 Eigenvalues --- 1.14466 RFO step: Lambda=-7.18234899D-03 EMin= 1.10533933D-02 Quartic linear search produced a step of 0.57766. Iteration 1 RMS(Cart)= 0.06049873 RMS(Int)= 0.00249851 Iteration 2 RMS(Cart)= 0.00320042 RMS(Int)= 0.00090414 Iteration 3 RMS(Cart)= 0.00000594 RMS(Int)= 0.00090413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56539 -0.00278 0.00735 -0.02210 -0.01419 2.55119 R2 2.05592 -0.00083 -0.00001 -0.00398 -0.00399 2.05192 R3 2.74021 0.00942 0.00377 0.02562 0.02957 2.76978 R4 2.81276 0.00070 0.00850 -0.00077 0.00828 2.82104 R5 2.52277 -0.00023 -0.00511 0.00119 -0.00392 2.51884 R6 2.85592 0.00166 0.00833 0.00838 0.01666 2.87258 R7 2.04432 -0.00057 0.00191 -0.00317 -0.00126 2.04306 R8 2.78992 0.00799 0.00532 0.02025 0.02586 2.81579 R9 2.97788 0.02501 0.02045 0.02546 0.04472 3.02260 R10 2.70574 0.01274 -0.00155 0.01500 0.01345 2.71919 R11 3.88378 -0.02008 -0.07969 -0.10070 -0.18028 3.70350 R12 2.90071 -0.01476 -0.06163 -0.04319 -0.10566 2.79505 R13 2.52407 0.00179 -0.00831 0.00658 -0.00173 2.52234 R14 2.83431 -0.00020 0.01118 0.00420 0.01585 2.85017 R15 2.03780 0.00079 -0.00015 0.00301 0.00286 2.04066 R16 2.03915 0.00062 -0.00080 0.00240 0.00160 2.04076 R17 2.04610 -0.00008 -0.00060 -0.00012 -0.00072 2.04537 R18 2.04227 0.00015 -0.00090 0.00070 -0.00020 2.04207 R19 2.08481 0.00178 0.00426 0.00683 0.01109 2.09589 R20 2.07070 0.00015 -0.00537 0.00191 -0.00346 2.06724 A1 2.15454 -0.00054 0.00133 -0.00033 0.00009 2.15463 A2 2.03736 0.00118 -0.00955 0.00402 -0.00692 2.03044 A3 2.08429 -0.00036 0.01160 0.00215 0.01285 2.09714 A4 2.18896 -0.00041 0.00330 0.00049 0.00367 2.19262 A5 1.95933 0.00131 -0.00886 0.00304 -0.00772 1.95160 A6 2.12885 -0.00070 0.00834 0.00064 0.00886 2.13771 A7 2.17787 -0.00059 0.00194 -0.00237 -0.00161 2.17626 A8 2.01090 0.00076 -0.00700 0.00398 -0.00441 2.00649 A9 2.08097 0.00023 0.01106 0.00559 0.01555 2.09651 A10 2.16929 -0.00183 -0.03290 -0.03164 -0.06647 2.10282 A11 1.67298 -0.00042 -0.00710 0.00178 -0.00651 1.66647 A12 1.82913 -0.00229 -0.01388 -0.01927 -0.03623 1.79290 A13 2.07716 -0.00051 0.00761 0.01379 0.02109 2.09825 A14 2.15749 0.00148 0.00470 0.00861 0.01346 2.17095 A15 1.96636 0.00187 -0.00862 0.00240 -0.00689 1.95947 A16 2.15764 -0.00327 0.00441 -0.00976 -0.00528 2.15236 A17 2.15690 0.00010 -0.00124 0.00098 -0.00026 2.15664 A18 2.15266 0.00012 0.00042 0.00133 0.00175 2.15441 A19 1.97363 -0.00022 0.00083 -0.00233 -0.00150 1.97212 A20 2.14984 0.00017 0.00004 0.00142 0.00145 2.15130 A21 2.15782 -0.00005 -0.00106 0.00001 -0.00105 2.15677 A22 1.97545 -0.00012 0.00103 -0.00139 -0.00036 1.97509 A23 1.98599 -0.00206 -0.01986 -0.01715 -0.03898 1.94702 A24 1.83303 -0.00063 0.02664 -0.00156 0.02586 1.85889 A25 2.01610 0.00066 0.00948 -0.00453 0.00513 2.02123 A26 1.80932 -0.00126 0.01543 -0.00811 0.00834 1.81766 A27 2.05789 -0.00022 0.01274 -0.01847 -0.00576 2.05214 A28 1.70431 0.00433 -0.04465 0.06850 0.02312 1.72743 A29 1.79322 0.00062 0.02891 0.00021 0.03099 1.82421 A30 1.98961 -0.00261 -0.02001 -0.01472 -0.03737 1.95224 A31 2.09828 -0.00208 0.02594 -0.04084 -0.01424 2.08404 A32 1.71502 0.00172 0.02968 0.01865 0.04949 1.76451 A33 1.86590 -0.00049 -0.08611 0.01844 -0.06910 1.79680 A34 1.94585 0.00351 0.01410 0.03141 0.04728 1.99313 D1 0.00055 0.00002 0.00568 -0.00204 0.00380 0.00435 D2 2.96452 0.00267 0.04055 0.04570 0.08609 3.05061 D3 -3.01315 -0.00249 -0.02146 -0.05539 -0.07645 -3.08960 D4 -0.04918 0.00016 0.01342 -0.00765 0.00584 -0.04334 D5 1.03924 0.00210 -0.01236 0.01306 0.00121 1.04045 D6 -0.79662 0.00072 -0.05533 -0.00329 -0.05749 -0.85411 D7 3.10710 0.00077 -0.08521 0.01362 -0.07155 3.03555 D8 -1.97987 -0.00028 -0.03741 -0.03784 -0.07530 -2.05517 D9 2.46745 -0.00166 -0.08037 -0.05418 -0.13400 2.33346 D10 0.08799 -0.00162 -0.11025 -0.03727 -0.14806 -0.06007 D11 -0.10660 0.00003 0.02650 0.01824 0.04415 -0.06245 D12 2.97437 0.00123 0.03465 0.04014 0.07484 3.04921 D13 -3.13163 -0.00186 0.00314 -0.02192 -0.01966 3.13190 D14 -0.05065 -0.00066 0.01129 -0.00001 0.01103 -0.03962 D15 0.06168 -0.00094 -0.00668 -0.02141 -0.02868 0.03301 D16 -3.09346 -0.00084 -0.00618 -0.01727 -0.02403 -3.11749 D17 3.07605 0.00124 0.01733 0.02256 0.04048 3.11653 D18 -0.07909 0.00135 0.01784 0.02670 0.04513 -0.03397 D19 -0.75987 0.00094 -0.05113 -0.00904 -0.05904 -0.81890 D20 1.20687 -0.00190 -0.02584 -0.02777 -0.05315 1.15372 D21 3.06233 0.00314 -0.05932 0.05058 -0.00783 3.05450 D22 2.49369 -0.00089 -0.07313 -0.04758 -0.12017 2.37353 D23 -1.82275 -0.00373 -0.04784 -0.06632 -0.11428 -1.93703 D24 0.03271 0.00131 -0.08132 0.01203 -0.06896 -0.03625 D25 0.84428 -0.00120 0.04084 0.01389 0.05390 0.89818 D26 -1.13668 0.00123 0.00880 0.02833 0.03657 -1.10011 D27 -2.99525 -0.00311 0.04749 -0.04147 0.00587 -2.98939 D28 -2.46438 0.00120 0.07252 0.05793 0.13036 -2.33402 D29 1.83784 0.00363 0.04047 0.07237 0.11303 1.95087 D30 -0.02073 -0.00071 0.07916 0.00257 0.08233 0.06160 D31 1.79543 -0.00268 -0.03497 -0.02536 -0.05801 1.73742 D32 -0.16599 0.00128 0.00396 0.01016 0.01397 -0.15202 D33 -0.87209 -0.00088 -0.00174 -0.00711 -0.00939 -0.88148 D34 1.17014 -0.00292 -0.00736 -0.01657 -0.02224 1.14790 D35 -3.09661 0.00145 -0.00438 0.03086 0.02561 -3.07100 D36 -3.10260 0.00206 0.04300 0.03301 0.07498 -3.02761 D37 -1.06037 0.00002 0.03738 0.02354 0.06213 -0.99823 D38 0.95607 0.00439 0.04036 0.07098 0.10999 1.06606 D39 -0.94132 0.00047 -0.00133 0.00222 0.00217 -0.93914 D40 1.14742 -0.00267 -0.00614 -0.02133 -0.02663 1.12079 D41 -3.01966 -0.00170 -0.00373 -0.01857 -0.02139 -3.04105 D42 -0.02868 0.00074 0.01135 0.01446 0.02619 -0.00249 D43 3.11078 0.00069 0.01326 0.00891 0.02255 3.13332 D44 -3.10309 -0.00079 0.00286 -0.01032 -0.00784 -3.11093 D45 0.03637 -0.00084 0.00476 -0.01588 -0.01149 0.02488 D46 0.82455 -0.00046 0.04049 0.00547 0.04492 0.86947 D47 -1.06002 -0.00127 -0.00254 0.00000 -0.00311 -1.06313 D48 -3.01308 -0.00266 0.07484 -0.03954 0.03382 -2.97926 D49 -2.37767 0.00094 0.04866 0.02811 0.07599 -2.30168 D50 2.02095 0.00012 0.00563 0.02265 0.02795 2.04890 D51 0.06789 -0.00127 0.08301 -0.01690 0.06489 0.13277 Item Value Threshold Converged? Maximum Force 0.025007 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 0.239565 0.001800 NO RMS Displacement 0.060892 0.001200 NO Predicted change in Energy=-6.475508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046734 -1.752237 1.139018 2 6 0 -0.949943 0.749182 0.079163 3 6 0 0.293671 -0.602351 1.759078 4 1 0 -0.039594 -2.721243 1.628921 5 1 0 0.607591 -0.529335 2.791059 6 16 0 1.239772 -0.925876 -1.117417 7 8 0 1.403533 0.295409 -0.097606 8 8 0 0.821474 -0.692717 -2.474324 9 6 0 -1.364788 -0.538596 -0.551768 10 6 0 -2.459838 -0.693571 -1.299062 11 1 0 -3.153047 0.105655 -1.515443 12 1 0 -2.741631 -1.631302 -1.754565 13 6 0 -1.567935 1.920864 -0.068848 14 1 0 -2.470160 2.046448 -0.653429 15 1 0 -1.225726 2.838800 0.387240 16 6 0 0.334360 0.598851 0.878336 17 1 0 0.749941 1.534494 1.304909 18 6 0 -0.380053 -1.649315 -0.284567 19 1 0 -0.565400 -2.560962 -0.860102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.862897 0.000000 3 C 1.350033 2.489042 0.000000 4 H 1.085831 3.908240 2.148886 0.000000 5 H 2.157052 3.378594 1.081139 2.563957 0.000000 6 S 2.725706 3.005408 3.045324 3.521718 3.979081 7 O 2.797386 2.403333 2.342017 3.763470 3.107751 8 O 3.864273 3.425973 4.267134 4.657572 5.272257 9 C 2.463524 1.492831 2.845094 3.357900 3.881347 10 C 3.589997 2.502164 4.116109 4.306056 5.115191 11 H 4.488553 2.794739 4.806623 5.250902 5.752527 12 H 3.955997 3.498487 4.755784 4.465081 5.752765 13 C 4.155077 1.332914 3.629532 5.173723 4.349190 14 H 4.849316 2.128532 4.524940 5.817874 5.288828 15 H 4.799252 2.130134 4.004001 5.819172 4.525895 16 C 2.395998 1.520102 1.490049 3.424361 2.237402 17 H 3.385973 2.238029 2.231716 4.340467 2.547213 18 C 1.465704 2.491960 2.393015 2.219545 3.418957 19 H 2.218001 3.462246 3.381458 2.548999 4.339861 6 7 8 9 10 6 S 0.000000 7 O 1.599490 0.000000 8 O 1.438935 2.638934 0.000000 9 C 2.693265 2.926675 2.915427 0.000000 10 C 3.711345 4.164999 3.485435 1.334766 0.000000 11 H 4.529828 4.775844 4.165774 2.131103 1.079871 12 H 4.093306 4.862110 3.754293 2.129888 1.079921 13 C 4.133600 3.387116 4.280934 2.514642 3.023936 14 H 4.776358 4.287257 4.653337 2.813296 2.815076 15 H 4.745046 3.690111 4.985096 3.508258 4.104179 16 C 2.669755 1.479078 3.625708 2.495213 3.770803 17 H 3.487265 1.982313 4.387276 3.495287 4.695490 18 C 1.959805 2.645389 2.674656 1.508243 2.503628 19 H 2.449156 3.552035 2.831868 2.196374 2.696059 11 12 13 14 15 11 H 0.000000 12 H 1.800962 0.000000 13 C 2.810729 4.103302 0.000000 14 H 2.230713 3.848642 1.082366 0.000000 15 H 3.847707 5.183349 1.080615 1.805388 0.000000 16 C 4.258571 4.622496 2.502719 3.508158 2.773521 17 H 5.022876 5.619050 2.721956 3.803451 2.539014 18 C 3.504921 2.781774 3.768790 4.261839 4.616239 19 H 3.773094 2.529884 4.660250 4.989895 5.581158 16 17 18 19 16 C 0.000000 17 H 1.109099 0.000000 18 C 2.630014 3.733625 0.000000 19 H 3.717008 4.815616 1.093936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465515 1.026092 1.673042 2 6 0 -1.365144 0.272466 -0.395028 3 6 0 0.014742 1.959109 0.807668 4 1 0 0.874874 1.264107 2.650182 5 1 0 0.018390 3.024061 0.994020 6 16 0 1.571450 -0.366977 -0.392324 7 8 0 0.853213 0.878407 -1.093409 8 8 0 1.389959 -1.698595 -0.906510 9 6 0 -0.901460 -0.727306 0.611946 10 6 0 -1.567407 -1.838723 0.932676 11 1 0 -2.512275 -2.117292 0.490246 12 1 0 -1.213833 -2.555737 1.658697 13 6 0 -2.457051 0.163343 -1.151659 14 1 0 -3.144724 -0.669818 -1.084843 15 1 0 -2.750496 0.898799 -1.886998 16 6 0 -0.394173 1.434719 -0.525768 17 1 0 -0.630058 2.174179 -1.318017 18 6 0 0.436363 -0.362667 1.205298 19 1 0 0.881248 -1.147349 1.824206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3416327 1.1414447 0.9805384 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 353.6117805221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 -0.024490 -0.008187 -0.021646 Ang= -3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.253746970243E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9993 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 0.002275794 -0.001473497 0.008009330 2 6 0.000269323 -0.004697048 -0.002082923 3 6 -0.000431078 -0.006677234 0.004768924 4 1 -0.001560337 -0.000192443 -0.001181807 5 1 -0.001487478 0.001394766 -0.000130377 6 16 -0.007392735 -0.025860920 0.001525156 7 8 0.004119387 0.020765253 0.012806410 8 8 -0.001984975 0.004768693 -0.013183452 9 6 0.002919575 0.002307083 0.002801771 10 6 -0.000570176 -0.001233832 0.000665699 11 1 -0.000088877 0.000132670 -0.000028509 12 1 0.000212066 -0.000079638 -0.000324272 13 6 -0.001139748 -0.000387199 0.001836191 14 1 0.000142784 0.000134054 -0.000213343 15 1 0.000172072 0.000271950 -0.000174468 16 6 0.007473123 0.008801120 -0.007502472 17 1 -0.004968676 -0.000202785 0.004427746 18 6 0.008104526 0.007732426 -0.016879662 19 1 -0.006064570 -0.005503419 0.004860058 ------------------------------------------------------------------- Cartesian Forces: Max 0.025860920 RMS 0.006591022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023619839 RMS 0.003361935 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.21D-03 DEPred=-6.48D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 3.9907D+00 1.5677D+00 Trust test= 1.11D+00 RLast= 5.23D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.01297 0.01718 0.01838 0.02010 Eigenvalues --- 0.02504 0.02758 0.02842 0.02851 0.02873 Eigenvalues --- 0.02885 0.04345 0.05196 0.05358 0.06532 Eigenvalues --- 0.08134 0.09501 0.11753 0.11947 0.13930 Eigenvalues --- 0.15422 0.15891 0.15998 0.16000 0.16001 Eigenvalues --- 0.16017 0.16335 0.17436 0.19684 0.21967 Eigenvalues --- 0.25021 0.25171 0.30931 0.31923 0.34718 Eigenvalues --- 0.35297 0.35946 0.35965 0.36090 0.36101 Eigenvalues --- 0.36598 0.37110 0.37401 0.38049 0.42780 Eigenvalues --- 0.47712 0.52775 0.56797 0.61158 0.87438 Eigenvalues --- 1.13696 RFO step: Lambda=-4.10894911D-03 EMin= 1.11123183D-02 Quartic linear search produced a step of 0.28323. Iteration 1 RMS(Cart)= 0.03282310 RMS(Int)= 0.00109697 Iteration 2 RMS(Cart)= 0.00128499 RMS(Int)= 0.00043154 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00043154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55119 0.00161 -0.00402 0.00175 -0.00209 2.54910 R2 2.05192 -0.00037 -0.00113 -0.00112 -0.00225 2.04967 R3 2.76978 0.00745 0.00837 0.01810 0.02640 2.79618 R4 2.82104 -0.00137 0.00235 -0.00939 -0.00714 2.81390 R5 2.51884 0.00024 -0.00111 -0.00082 -0.00193 2.51691 R6 2.87258 0.00027 0.00472 0.00200 0.00665 2.87923 R7 2.04306 -0.00046 -0.00036 -0.00094 -0.00129 2.04176 R8 2.81579 0.00789 0.00732 0.01752 0.02509 2.84088 R9 3.02260 0.02362 0.01267 0.03035 0.04291 3.06551 R10 2.71919 0.01378 0.00381 0.01512 0.01893 2.73812 R11 3.70350 -0.00543 -0.05106 -0.03397 -0.08500 3.61850 R12 2.79505 -0.00024 -0.02993 -0.00449 -0.03451 2.76054 R13 2.52234 0.00033 -0.00049 -0.00181 -0.00230 2.52004 R14 2.85017 -0.00228 0.00449 -0.00721 -0.00272 2.84745 R15 2.04066 0.00016 0.00081 0.00022 0.00103 2.04169 R16 2.04076 0.00015 0.00045 0.00007 0.00052 2.04128 R17 2.04537 0.00001 -0.00020 -0.00015 -0.00036 2.04502 R18 2.04207 0.00021 -0.00006 0.00040 0.00034 2.04241 R19 2.09589 -0.00033 0.00314 -0.00081 0.00233 2.09822 R20 2.06724 0.00306 -0.00098 0.00872 0.00774 2.07498 A1 2.15463 0.00148 0.00003 0.00986 0.00895 2.16358 A2 2.03044 0.00034 -0.00196 0.00254 0.00014 2.03057 A3 2.09714 -0.00172 0.00364 -0.01087 -0.00817 2.08897 A4 2.19262 -0.00079 0.00104 -0.00344 -0.00297 2.18965 A5 1.95160 0.00241 -0.00219 0.00975 0.00711 1.95872 A6 2.13771 -0.00155 0.00251 -0.00484 -0.00290 2.13481 A7 2.17626 0.00101 -0.00046 0.00761 0.00607 2.18233 A8 2.00649 0.00065 -0.00125 0.00279 0.00135 2.00785 A9 2.09651 -0.00149 0.00440 -0.00735 -0.00404 2.09247 A10 2.10282 -0.00227 -0.01883 -0.02619 -0.04543 2.05739 A11 1.66647 0.00101 -0.00184 0.01526 0.01324 1.67971 A12 1.79290 0.00295 -0.01026 0.01801 0.00740 1.80030 A13 2.09825 -0.00503 0.00597 -0.01427 -0.00844 2.08981 A14 2.17095 0.00013 0.00381 0.00247 0.00603 2.17698 A15 1.95947 0.00244 -0.00195 0.00609 0.00414 1.96361 A16 2.15236 -0.00254 -0.00150 -0.00801 -0.00976 2.14260 A17 2.15664 0.00003 -0.00007 -0.00025 -0.00033 2.15631 A18 2.15441 -0.00010 0.00050 -0.00060 -0.00010 2.15430 A19 1.97212 0.00007 -0.00043 0.00082 0.00039 1.97252 A20 2.15130 0.00006 0.00041 0.00043 0.00082 2.15211 A21 2.15677 0.00005 -0.00030 0.00015 -0.00017 2.15660 A22 1.97509 -0.00011 -0.00010 -0.00050 -0.00062 1.97447 A23 1.94702 -0.00359 -0.01104 -0.01978 -0.03137 1.91565 A24 1.85889 0.00053 0.00732 0.00343 0.01077 1.86966 A25 2.02123 0.00111 0.00145 -0.00422 -0.00438 2.01684 A26 1.81766 0.00132 0.00236 0.00508 0.00787 1.82553 A27 2.05214 -0.00028 -0.00163 -0.01535 -0.01819 2.03395 A28 1.72743 0.00200 0.00655 0.04446 0.05096 1.77839 A29 1.82421 0.00200 0.00878 0.00262 0.01191 1.83613 A30 1.95224 -0.00271 -0.01058 -0.01556 -0.02678 1.92546 A31 2.08404 -0.00200 -0.00403 -0.03675 -0.04109 2.04295 A32 1.76451 0.00054 0.01402 0.00317 0.01735 1.78186 A33 1.79680 0.00218 -0.01957 0.05887 0.03890 1.83570 A34 1.99313 0.00128 0.01339 0.00494 0.01677 2.00990 D1 0.00435 -0.00008 0.00108 -0.00277 -0.00164 0.00271 D2 3.05061 0.00188 0.02438 0.03377 0.05816 3.10877 D3 -3.08960 -0.00239 -0.02165 -0.03946 -0.06118 3.13241 D4 -0.04334 -0.00042 0.00165 -0.00292 -0.00137 -0.04471 D5 1.04045 0.00137 0.00034 -0.00450 -0.00427 1.03617 D6 -0.85411 0.00083 -0.01628 -0.00314 -0.01908 -0.87319 D7 3.03555 0.00453 -0.02027 0.05227 0.03083 3.06638 D8 -2.05517 -0.00095 -0.02133 -0.04049 -0.06160 -2.11677 D9 2.33346 -0.00148 -0.03795 -0.03914 -0.07641 2.25705 D10 -0.06007 0.00221 -0.04193 0.01628 -0.02649 -0.08657 D11 -0.06245 -0.00003 0.01250 0.01039 0.02261 -0.03985 D12 3.04921 0.00122 0.02120 0.02994 0.05117 3.10037 D13 3.13190 -0.00148 -0.00557 -0.02059 -0.02656 3.10534 D14 -0.03962 -0.00023 0.00312 -0.00104 0.00199 -0.03763 D15 0.03301 -0.00109 -0.00812 -0.02174 -0.02988 0.00312 D16 -3.11749 -0.00061 -0.00681 -0.01038 -0.01721 -3.13470 D17 3.11653 0.00062 0.01147 0.01277 0.02425 3.14078 D18 -0.03397 0.00110 0.01278 0.02412 0.03693 0.00296 D19 -0.81890 0.00034 -0.01672 -0.00411 -0.02061 -0.83951 D20 1.15372 0.00043 -0.01505 -0.00588 -0.02089 1.13283 D21 3.05450 0.00370 -0.00222 0.04798 0.04582 3.10032 D22 2.37353 -0.00108 -0.03403 -0.03399 -0.06798 2.30554 D23 -1.93703 -0.00099 -0.03237 -0.03576 -0.06827 -2.00531 D24 -0.03625 0.00228 -0.01953 0.01810 -0.00155 -0.03781 D25 0.89818 -0.00107 0.01527 0.00281 0.01794 0.91612 D26 -1.10011 -0.00077 0.01036 0.00505 0.01549 -1.08462 D27 -2.98939 -0.00390 0.00166 -0.04526 -0.04298 -3.03237 D28 -2.33402 0.00094 0.03692 0.03840 0.07499 -2.25903 D29 1.95087 0.00124 0.03201 0.04063 0.07255 2.02342 D30 0.06160 -0.00189 0.02332 -0.00967 0.01407 0.07567 D31 1.73742 0.00353 -0.01643 0.02329 0.00708 1.74451 D32 -0.15202 0.00001 0.00396 -0.00049 0.00342 -0.14859 D33 -0.88148 0.00042 -0.00266 0.00660 0.00390 -0.87758 D34 1.14790 -0.00163 -0.00630 -0.00822 -0.01433 1.13357 D35 -3.07100 0.00071 0.00725 0.01869 0.02575 -3.04525 D36 -3.02761 0.00172 0.02124 0.02455 0.04565 -2.98196 D37 -0.99823 -0.00033 0.01760 0.00973 0.02742 -0.97081 D38 1.06606 0.00201 0.03115 0.03664 0.06750 1.13356 D39 -0.93914 0.00218 0.00062 0.01183 0.01291 -0.92623 D40 1.12079 -0.00103 -0.00754 -0.00667 -0.01420 1.10658 D41 -3.04105 -0.00010 -0.00606 -0.00415 -0.01011 -3.05116 D42 -0.00249 0.00074 0.00742 0.00971 0.01717 0.01468 D43 3.13332 0.00043 0.00639 0.00447 0.01089 -3.13897 D44 -3.11093 -0.00073 -0.00222 -0.01221 -0.01447 -3.12541 D45 0.02488 -0.00104 -0.00325 -0.01745 -0.02075 0.00413 D46 0.86947 0.00025 0.01272 0.00580 0.01847 0.88794 D47 -1.06313 -0.00132 -0.00088 0.00685 0.00629 -1.05684 D48 -2.97926 -0.00461 0.00958 -0.06483 -0.05603 -3.03529 D49 -2.30168 0.00153 0.02152 0.02532 0.04669 -2.25499 D50 2.04890 -0.00004 0.00792 0.02637 0.03451 2.08342 D51 0.13277 -0.00333 0.01838 -0.04531 -0.02781 0.10496 Item Value Threshold Converged? Maximum Force 0.023620 0.000450 NO RMS Force 0.003362 0.000300 NO Maximum Displacement 0.155200 0.001800 NO RMS Displacement 0.033195 0.001200 NO Predicted change in Energy=-2.784017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049665 -1.740397 1.125511 2 6 0 -0.919207 0.752935 0.054278 3 6 0 0.294461 -0.591273 1.742520 4 1 0 -0.121722 -2.699421 1.627028 5 1 0 0.536172 -0.498735 2.791516 6 16 0 1.243462 -0.961387 -1.124586 7 8 0 1.431330 0.290222 -0.109841 8 8 0 0.831189 -0.675593 -2.483930 9 6 0 -1.336762 -0.530819 -0.574130 10 6 0 -2.450145 -0.700371 -1.288260 11 1 0 -3.155984 0.092110 -1.490907 12 1 0 -2.734033 -1.642827 -1.733246 13 6 0 -1.571622 1.909858 -0.044843 14 1 0 -2.491069 2.027638 -0.603278 15 1 0 -1.236833 2.826381 0.419936 16 6 0 0.374927 0.612886 0.846129 17 1 0 0.759326 1.548061 1.304958 18 6 0 -0.353989 -1.644237 -0.319335 19 1 0 -0.564339 -2.582832 -0.848927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849621 0.000000 3 C 1.348928 2.475893 0.000000 4 H 1.084638 3.876633 2.151937 0.000000 5 H 2.158820 3.343243 1.080454 2.575244 0.000000 6 S 2.709606 3.000959 3.042676 3.529287 4.006265 7 O 2.800509 2.401263 2.345366 3.790336 3.137137 8 O 3.864941 3.398099 4.261227 4.680160 5.286647 9 C 2.451219 1.489050 2.833974 3.320279 3.851816 10 C 3.559529 2.501655 4.090280 4.232808 5.059973 11 H 4.455664 2.797759 4.777827 5.169227 5.685091 12 H 3.922734 3.496928 4.728476 4.385430 5.698830 13 C 4.124371 1.331894 3.596191 5.113005 4.276570 14 H 4.811159 2.127910 4.485604 5.738742 5.203016 15 H 4.771023 2.129266 3.971706 5.764984 4.452453 16 C 2.407545 1.523622 1.503326 3.439163 2.246382 17 H 3.391256 2.239174 2.232557 4.349837 2.539493 18 C 1.479675 2.491082 2.404259 2.226138 3.432485 19 H 2.207485 3.474054 3.379266 2.517907 4.336752 6 7 8 9 10 6 S 0.000000 7 O 1.622198 0.000000 8 O 1.448953 2.632350 0.000000 9 C 2.673190 2.924381 2.892803 0.000000 10 C 3.706434 4.175619 3.492477 1.333549 0.000000 11 H 4.538631 4.794793 4.180073 2.130279 1.080417 12 H 4.081090 4.870562 3.769599 2.128962 1.080198 13 C 4.163482 3.412501 4.290361 2.508427 3.021785 14 H 4.811731 4.318253 4.677789 2.806951 2.812989 15 H 4.783785 3.719121 4.997296 3.502705 4.102199 16 C 2.667659 1.460814 3.599673 2.501015 3.776413 17 H 3.526244 2.008831 4.393799 3.499471 4.699035 18 C 1.914827 2.640716 2.651111 1.506805 2.494708 19 H 2.444016 3.575385 2.873724 2.209731 2.700544 11 12 13 14 15 11 H 0.000000 12 H 1.801881 0.000000 13 C 2.811674 4.101643 0.000000 14 H 2.230755 3.848139 1.082176 0.000000 15 H 3.848467 5.181855 1.080795 1.805011 0.000000 16 C 4.266178 4.626775 2.503002 3.509450 2.771096 17 H 5.026560 5.622811 2.717752 3.799530 2.530221 18 C 3.498379 2.768349 3.766904 4.257980 4.616531 19 H 3.779428 2.524520 4.673910 5.002906 5.596592 16 17 18 19 16 C 0.000000 17 H 1.110332 0.000000 18 C 2.642769 3.750808 0.000000 19 H 3.737385 4.843097 1.098033 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399862 0.996373 1.691388 2 6 0 -1.355524 0.227277 -0.417511 3 6 0 -0.075603 1.931107 0.842970 4 1 0 0.721979 1.206305 2.705592 5 1 0 -0.185299 2.980726 1.074592 6 16 0 1.596715 -0.308182 -0.359866 7 8 0 0.842336 0.938174 -1.073333 8 8 0 1.444939 -1.621445 -0.952967 9 6 0 -0.866290 -0.776371 0.567684 10 6 0 -1.508336 -1.899744 0.890429 11 1 0 -2.449913 -2.196485 0.451479 12 1 0 -1.134739 -2.612827 1.610682 13 6 0 -2.470610 0.122495 -1.138306 14 1 0 -3.144027 -0.722012 -1.071808 15 1 0 -2.793988 0.868284 -1.850586 16 6 0 -0.422642 1.426652 -0.530012 17 1 0 -0.713959 2.191344 -1.280492 18 6 0 0.456700 -0.389648 1.176458 19 1 0 0.908959 -1.147115 1.830202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3523405 1.1399800 0.9812250 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 353.7566522854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.011297 0.004263 -0.017179 Ang= -2.41 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) = -0.290462510264E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9992 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 -0.000159077 0.001494258 0.005845030 2 6 -0.000165040 -0.003162694 0.000598994 3 6 -0.002619766 -0.004642723 0.002019397 4 1 0.000209220 -0.000281001 -0.001318126 5 1 0.000240523 0.000893566 -0.000642232 6 16 -0.004372942 -0.019350690 -0.005429354 7 8 0.006608557 0.019041316 0.009561178 8 8 0.000623201 0.003561986 -0.006796112 9 6 0.000724502 0.000731121 0.001892957 10 6 -0.002090907 -0.000519577 -0.001009376 11 1 -0.000023104 0.000000071 -0.000132963 12 1 0.000090075 0.000052455 -0.000285785 13 6 -0.000832452 0.001352172 0.000577001 14 1 0.000039676 0.000201169 -0.000273431 15 1 0.000034693 0.000247608 -0.000091966 16 6 0.002349941 0.001850297 -0.002977757 17 1 -0.002763328 -0.001637998 0.001030816 18 6 0.007811894 0.002776728 -0.005630106 19 1 -0.005705665 -0.002608065 0.003061834 ------------------------------------------------------------------- Cartesian Forces: Max 0.019350690 RMS 0.004690839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018546317 RMS 0.002390857 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.67D-03 DEPred=-2.78D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 3.9907D+00 9.1346D-01 Trust test= 1.32D+00 RLast= 3.04D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01104 0.01407 0.01765 0.01838 0.01990 Eigenvalues --- 0.02508 0.02757 0.02841 0.02850 0.02870 Eigenvalues --- 0.02884 0.03608 0.04547 0.05543 0.06491 Eigenvalues --- 0.08012 0.09108 0.11616 0.12555 0.13736 Eigenvalues --- 0.14429 0.15982 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16205 0.17981 0.19558 0.22079 Eigenvalues --- 0.25056 0.25168 0.30541 0.31909 0.34718 Eigenvalues --- 0.35289 0.35946 0.35965 0.36085 0.36096 Eigenvalues --- 0.36271 0.37058 0.37286 0.37737 0.42613 Eigenvalues --- 0.46184 0.51435 0.56797 0.61231 0.77087 Eigenvalues --- 1.13478 RFO step: Lambda=-1.89101043D-03 EMin= 1.10408995D-02 Quartic linear search produced a step of 0.77170. Iteration 1 RMS(Cart)= 0.02991286 RMS(Int)= 0.00124191 Iteration 2 RMS(Cart)= 0.00114964 RMS(Int)= 0.00072078 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00072078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54910 -0.00114 -0.00161 -0.01015 -0.01172 2.53739 R2 2.04967 -0.00037 -0.00174 -0.00091 -0.00265 2.04702 R3 2.79618 0.00361 0.02037 0.00451 0.02477 2.82095 R4 2.81390 -0.00017 -0.00551 -0.00083 -0.00659 2.80730 R5 2.51691 0.00192 -0.00149 0.00566 0.00417 2.52109 R6 2.87923 0.00051 0.00513 -0.00057 0.00441 2.88364 R7 2.04176 -0.00049 -0.00100 -0.00151 -0.00250 2.03926 R8 2.84088 0.00368 0.01936 0.00368 0.02321 2.86409 R9 3.06551 0.01855 0.03312 0.02808 0.06143 3.12694 R10 2.73812 0.00690 0.01461 0.00525 0.01986 2.75798 R11 3.61850 0.00058 -0.06559 0.00670 -0.05903 3.55947 R12 2.76054 0.00170 -0.02663 0.00674 -0.01964 2.74090 R13 2.52004 0.00251 -0.00178 0.00758 0.00581 2.52585 R14 2.84745 0.00057 -0.00210 0.00397 0.00183 2.84928 R15 2.04169 0.00004 0.00080 0.00011 0.00091 2.04260 R16 2.04128 0.00005 0.00040 0.00012 0.00052 2.04180 R17 2.04502 0.00013 -0.00028 0.00077 0.00049 2.04551 R18 2.04241 0.00018 0.00026 0.00071 0.00097 2.04337 R19 2.09822 -0.00191 0.00180 -0.00745 -0.00565 2.09257 R20 2.07498 0.00185 0.00598 0.00447 0.01045 2.08543 A1 2.16358 0.00103 0.00691 0.00966 0.01586 2.17944 A2 2.03057 0.00037 0.00011 -0.00090 -0.00093 2.02964 A3 2.08897 -0.00141 -0.00630 -0.00860 -0.01562 2.07336 A4 2.18965 -0.00014 -0.00229 0.00272 -0.00006 2.18959 A5 1.95872 0.00125 0.00549 0.00056 0.00588 1.96460 A6 2.13481 -0.00112 -0.00224 -0.00331 -0.00604 2.12877 A7 2.18233 0.00064 0.00468 0.00924 0.01302 2.19535 A8 2.00785 0.00084 0.00105 -0.00152 -0.00046 2.00739 A9 2.09247 -0.00145 -0.00312 -0.00801 -0.01203 2.08044 A10 2.05739 -0.00170 -0.03506 -0.02581 -0.06107 1.99633 A11 1.67971 -0.00046 0.01022 0.00376 0.01380 1.69351 A12 1.80030 0.00405 0.00571 0.02677 0.03321 1.83351 A13 2.08981 -0.00454 -0.00651 -0.02107 -0.02754 2.06227 A14 2.17698 -0.00004 0.00465 0.00197 0.00634 2.18331 A15 1.96361 0.00058 0.00319 -0.00550 -0.00211 1.96150 A16 2.14260 -0.00054 -0.00753 0.00352 -0.00429 2.13830 A17 2.15631 0.00007 -0.00025 0.00068 0.00040 2.15671 A18 2.15430 0.00002 -0.00008 0.00080 0.00069 2.15500 A19 1.97252 -0.00009 0.00030 -0.00155 -0.00127 1.97125 A20 2.15211 0.00008 0.00063 0.00076 0.00133 2.15344 A21 2.15660 0.00009 -0.00013 0.00083 0.00064 2.15724 A22 1.97447 -0.00017 -0.00048 -0.00160 -0.00213 1.97234 A23 1.91565 -0.00223 -0.02421 -0.00673 -0.03175 1.88389 A24 1.86966 0.00191 0.00831 0.01452 0.02284 1.89250 A25 2.01684 0.00025 -0.00338 -0.00353 -0.00951 2.00733 A26 1.82553 0.00148 0.00607 0.01390 0.02067 1.84620 A27 2.03395 -0.00004 -0.01404 -0.00644 -0.02247 2.01148 A28 1.77839 -0.00076 0.03932 -0.00675 0.03280 1.81118 A29 1.83613 0.00163 0.00919 0.00572 0.01523 1.85136 A30 1.92546 -0.00177 -0.02066 -0.00442 -0.02601 1.89945 A31 2.04295 -0.00077 -0.03171 -0.01372 -0.04721 1.99574 A32 1.78186 0.00114 0.01339 0.00672 0.02013 1.80199 A33 1.83570 0.00118 0.03002 0.03284 0.06334 1.89904 A34 2.00990 -0.00058 0.01294 -0.01817 -0.00957 2.00033 D1 0.00271 0.00003 -0.00127 -0.00358 -0.00496 -0.00225 D2 3.10877 0.00083 0.04488 -0.01337 0.03161 3.14038 D3 3.13241 -0.00107 -0.04721 0.01232 -0.03531 3.09710 D4 -0.04471 -0.00027 -0.00106 0.00253 0.00126 -0.04345 D5 1.03617 0.00137 -0.00330 -0.00238 -0.00601 1.03017 D6 -0.87319 0.00000 -0.01473 -0.01102 -0.02525 -0.89844 D7 3.06638 0.00357 0.02379 0.03517 0.05662 3.12300 D8 -2.11677 0.00034 -0.04754 0.01294 -0.03420 -2.15097 D9 2.25705 -0.00103 -0.05896 0.00429 -0.05344 2.20361 D10 -0.08657 0.00253 -0.02045 0.05048 0.02843 -0.05814 D11 -0.03985 -0.00007 0.01745 0.00281 0.02015 -0.01970 D12 3.10037 0.00069 0.03948 -0.00556 0.03399 3.13437 D13 3.10534 -0.00081 -0.02050 0.01483 -0.00590 3.09943 D14 -0.03763 -0.00005 0.00154 0.00645 0.00794 -0.02968 D15 0.00312 -0.00066 -0.02306 0.00228 -0.02066 -0.01754 D16 -3.13470 -0.00028 -0.01328 0.00939 -0.00377 -3.13847 D17 3.14078 0.00016 0.01872 -0.01087 0.00772 -3.13468 D18 0.00296 0.00053 0.02850 -0.00376 0.02461 0.02757 D19 -0.83951 0.00002 -0.01590 -0.01284 -0.02854 -0.86805 D20 1.13283 0.00167 -0.01612 0.00769 -0.00852 1.12431 D21 3.10032 0.00210 0.03536 0.00690 0.04195 -3.14091 D22 2.30554 -0.00069 -0.05246 -0.00127 -0.05357 2.25198 D23 -2.00531 0.00095 -0.05268 0.01926 -0.03354 -2.03885 D24 -0.03781 0.00139 -0.00120 0.01847 0.01692 -0.02089 D25 0.91612 0.00003 0.01384 0.00850 0.02212 0.93824 D26 -1.08462 -0.00193 0.01196 -0.01238 -0.00002 -1.08464 D27 -3.03237 -0.00194 -0.03317 -0.00999 -0.04202 -3.07439 D28 -2.25903 0.00084 0.05787 -0.00037 0.05664 -2.20238 D29 2.02342 -0.00113 0.05599 -0.02125 0.03451 2.05792 D30 0.07567 -0.00114 0.01086 -0.01887 -0.00750 0.06817 D31 1.74451 0.00382 0.00547 0.03162 0.03634 1.78085 D32 -0.14859 -0.00014 0.00264 0.00564 0.00833 -0.14027 D33 -0.87758 0.00054 0.00301 -0.00031 0.00281 -0.87477 D34 1.13357 -0.00035 -0.01106 -0.00039 -0.01188 1.12168 D35 -3.04525 0.00000 0.01987 -0.00423 0.01566 -3.02959 D36 -2.98196 0.00143 0.03523 0.01871 0.05402 -2.92794 D37 -0.97081 0.00055 0.02116 0.01863 0.03933 -0.93148 D38 1.13356 0.00089 0.05209 0.01479 0.06687 1.20043 D39 -0.92623 0.00069 0.00996 -0.00712 0.00296 -0.92327 D40 1.10658 -0.00029 -0.01096 -0.00174 -0.01284 1.09374 D41 -3.05116 -0.00005 -0.00780 -0.00615 -0.01400 -3.06517 D42 0.01468 0.00050 0.01325 -0.00255 0.01068 0.02536 D43 -3.13897 0.00017 0.00841 -0.01059 -0.00220 -3.14117 D44 -3.12541 -0.00033 -0.01117 0.00665 -0.00450 -3.12991 D45 0.00413 -0.00067 -0.01601 -0.00139 -0.01738 -0.01325 D46 0.88794 0.00024 0.01426 0.00426 0.01833 0.90627 D47 -1.05684 -0.00149 0.00486 -0.00379 0.00162 -1.05522 D48 -3.03529 -0.00333 -0.04324 -0.03893 -0.08242 -3.11770 D49 -2.25499 0.00098 0.03603 -0.00393 0.03177 -2.22322 D50 2.08342 -0.00075 0.02663 -0.01197 0.01506 2.09848 D51 0.10496 -0.00259 -0.02146 -0.04711 -0.06897 0.03599 Item Value Threshold Converged? Maximum Force 0.018546 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.117729 0.001800 NO RMS Displacement 0.030321 0.001200 NO Predicted change in Energy=-1.907679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056412 -1.728574 1.121085 2 6 0 -0.899971 0.749076 0.039913 3 6 0 0.291889 -0.583351 1.729415 4 1 0 -0.184022 -2.681255 1.620598 5 1 0 0.486221 -0.462829 2.784038 6 16 0 1.249769 -0.994430 -1.134662 7 8 0 1.466793 0.298381 -0.124915 8 8 0 0.872648 -0.637020 -2.498505 9 6 0 -1.320806 -0.530008 -0.587571 10 6 0 -2.448195 -0.710686 -1.282486 11 1 0 -3.163307 0.076264 -1.476555 12 1 0 -2.728892 -1.654163 -1.728001 13 6 0 -1.574313 1.898685 -0.019136 14 1 0 -2.507102 2.015141 -0.555804 15 1 0 -1.238012 2.814351 0.447428 16 6 0 0.408662 0.618848 0.813908 17 1 0 0.760084 1.549951 1.299453 18 6 0 -0.332191 -1.641957 -0.343443 19 1 0 -0.597349 -2.604225 -0.814165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831832 0.000000 3 C 1.342727 2.459737 0.000000 4 H 1.083235 3.844258 2.153958 0.000000 5 H 2.159160 3.304612 1.079129 2.593112 0.000000 6 S 2.708039 3.006796 3.047861 3.534487 4.027631 7 O 2.825105 2.414926 2.365669 3.827563 3.162747 8 O 3.893080 3.392197 4.267958 4.718311 5.299521 9 C 2.440237 1.485562 2.823483 3.285750 3.825912 10 C 3.540321 2.505323 4.073797 4.175826 5.020841 11 H 4.433731 2.806251 4.759382 5.106115 5.635808 12 H 3.907042 3.499433 4.714391 4.329480 5.666985 13 C 4.094037 1.334101 3.563796 5.059396 4.204799 14 H 4.778413 2.130884 4.450700 5.673584 5.123949 15 H 4.742168 2.132065 3.940618 5.717422 4.378657 16 C 2.412684 1.525958 1.515610 3.448580 2.248878 17 H 3.383372 2.232403 2.225994 4.347134 2.516004 18 C 1.492782 2.487242 2.409743 2.227005 3.441115 19 H 2.191933 3.473565 3.368156 2.470798 4.325131 6 7 8 9 10 6 S 0.000000 7 O 1.654705 0.000000 8 O 1.459462 2.619525 0.000000 9 C 2.668867 2.944654 2.911075 0.000000 10 C 3.711779 4.205392 3.537248 1.336622 0.000000 11 H 4.553956 4.828467 4.223989 2.133698 1.080896 12 H 4.076401 4.897559 3.820908 2.132372 1.080474 13 C 4.194038 3.438094 4.308676 2.507177 3.027960 14 H 4.848368 4.350261 4.714950 2.808218 2.821643 15 H 4.816521 3.738135 5.004534 3.501830 4.108896 16 C 2.665905 1.450423 3.572753 2.505009 3.784727 17 H 3.555078 2.023534 4.384061 3.495310 4.697866 18 C 1.883592 2.654998 2.665676 1.507776 2.495304 19 H 2.471033 3.627791 2.977883 2.208418 2.688949 11 12 13 14 15 11 H 0.000000 12 H 1.801754 0.000000 13 C 2.823153 4.108041 0.000000 14 H 2.244467 3.858371 1.082437 0.000000 15 H 3.860776 5.188722 1.081306 1.804383 0.000000 16 C 4.277801 4.633802 2.502826 3.511043 2.768768 17 H 5.027024 5.621813 2.703646 3.785879 2.513373 18 C 3.500206 2.767910 3.766191 4.260246 4.615698 19 H 3.769340 2.506230 4.675760 5.005242 5.600271 16 17 18 19 16 C 0.000000 17 H 1.107341 0.000000 18 C 2.645669 3.752392 0.000000 19 H 3.748450 4.854604 1.103561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316503 0.974490 1.713459 2 6 0 -1.343681 0.196075 -0.444580 3 6 0 -0.159085 1.904628 0.869910 4 1 0 0.564966 1.150279 2.753056 5 1 0 -0.355768 2.937041 1.114776 6 16 0 1.623442 -0.270416 -0.305350 7 8 0 0.854119 0.985250 -1.059999 8 8 0 1.511498 -1.549711 -0.998822 9 6 0 -0.852719 -0.811227 0.530712 10 6 0 -1.481732 -1.948386 0.843392 11 1 0 -2.413216 -2.259775 0.392046 12 1 0 -1.100281 -2.663306 1.558101 13 6 0 -2.466206 0.098600 -1.158907 14 1 0 -3.134166 -0.751493 -1.105601 15 1 0 -2.794063 0.850132 -1.863841 16 6 0 -0.429495 1.414269 -0.538457 17 1 0 -0.758292 2.192302 -1.254530 18 6 0 0.454084 -0.407043 1.164974 19 1 0 0.864801 -1.141279 1.879155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3561495 1.1294992 0.9786703 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 353.3793987814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.009235 0.010138 -0.012795 Ang= -2.15 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) = -0.312790944132E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9991 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 -0.001075961 -0.001074135 -0.000180514 2 6 -0.001382870 0.001519263 0.000371642 3 6 -0.000690666 0.002058318 0.000751489 4 1 0.001078454 -0.000450792 -0.000509312 5 1 0.001188163 0.000088395 -0.000131589 6 16 -0.001494790 -0.011297454 -0.010211478 7 8 0.002414880 0.012731050 0.006991838 8 8 0.001611144 0.000590292 0.001803159 9 6 -0.003581174 -0.000329952 -0.001648973 10 6 0.001454382 0.000644441 0.000076762 11 1 0.000271046 -0.000149065 0.000209885 12 1 0.000128780 0.000233719 0.000176800 13 6 0.000860392 -0.000319883 -0.000711426 14 1 0.000111957 -0.000117439 0.000120105 15 1 -0.000059635 -0.000211796 0.000042055 16 6 -0.001000069 -0.003492683 0.000710107 17 1 -0.000069759 -0.000521982 -0.000537659 18 6 0.002327567 -0.000489502 0.002239858 19 1 -0.002091842 0.000589206 0.000437250 ------------------------------------------------------------------- Cartesian Forces: Max 0.012731050 RMS 0.003025930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011421448 RMS 0.001352837 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.23D-03 DEPred=-1.91D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 3.9907D+00 8.4671D-01 Trust test= 1.17D+00 RLast= 2.82D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01097 0.01475 0.01824 0.01864 0.02050 Eigenvalues --- 0.02501 0.02769 0.02841 0.02853 0.02870 Eigenvalues --- 0.02889 0.03257 0.04554 0.05884 0.06383 Eigenvalues --- 0.08005 0.08786 0.11643 0.12670 0.13264 Eigenvalues --- 0.13877 0.15972 0.15999 0.16000 0.16002 Eigenvalues --- 0.16018 0.16220 0.17985 0.19562 0.22134 Eigenvalues --- 0.25039 0.25196 0.30373 0.32052 0.34719 Eigenvalues --- 0.35294 0.35946 0.35959 0.36091 0.36106 Eigenvalues --- 0.36281 0.37121 0.37277 0.38036 0.42404 Eigenvalues --- 0.45087 0.51054 0.56802 0.61600 0.72692 Eigenvalues --- 1.15552 RFO step: Lambda=-5.39298331D-04 EMin= 1.09662028D-02 Quartic linear search produced a step of 0.25375. Iteration 1 RMS(Cart)= 0.00969682 RMS(Int)= 0.00020210 Iteration 2 RMS(Cart)= 0.00014134 RMS(Int)= 0.00014716 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53739 0.00190 -0.00297 0.00345 0.00046 2.53785 R2 2.04702 0.00003 -0.00067 0.00014 -0.00053 2.04648 R3 2.82095 0.00026 0.00629 0.00094 0.00720 2.82815 R4 2.80730 0.00060 -0.00167 -0.00200 -0.00372 2.80358 R5 2.52109 -0.00100 0.00106 -0.00299 -0.00193 2.51916 R6 2.88364 0.00087 0.00112 0.00045 0.00152 2.88516 R7 2.03926 0.00010 -0.00064 0.00030 -0.00033 2.03892 R8 2.86409 -0.00059 0.00589 -0.00018 0.00573 2.86982 R9 3.12694 0.01142 0.01559 0.01474 0.03040 3.15734 R10 2.75798 -0.00196 0.00504 -0.00097 0.00407 2.76205 R11 3.55947 0.00170 -0.01498 0.00353 -0.01150 3.54797 R12 2.74090 -0.00036 -0.00498 0.00040 -0.00449 2.73641 R13 2.52585 -0.00190 0.00147 -0.00491 -0.00343 2.52242 R14 2.84928 0.00179 0.00047 0.00388 0.00436 2.85364 R15 2.04260 -0.00033 0.00023 -0.00098 -0.00075 2.04185 R16 2.04180 -0.00031 0.00013 -0.00095 -0.00081 2.04098 R17 2.04551 -0.00017 0.00012 -0.00060 -0.00048 2.04503 R18 2.04337 -0.00018 0.00025 -0.00058 -0.00034 2.04304 R19 2.09257 -0.00070 -0.00143 -0.00070 -0.00213 2.09044 R20 2.08543 -0.00020 0.00265 -0.00037 0.00228 2.08771 A1 2.17944 0.00028 0.00402 0.00378 0.00774 2.18718 A2 2.02964 0.00009 -0.00024 -0.00205 -0.00227 2.02737 A3 2.07336 -0.00038 -0.00396 -0.00121 -0.00524 2.06812 A4 2.18959 -0.00015 -0.00002 0.00089 0.00085 2.19044 A5 1.96460 0.00036 0.00149 -0.00143 0.00004 1.96464 A6 2.12877 -0.00021 -0.00153 0.00078 -0.00078 2.12799 A7 2.19535 0.00026 0.00330 0.00368 0.00689 2.20224 A8 2.00739 0.00015 -0.00012 -0.00245 -0.00253 2.00485 A9 2.08044 -0.00041 -0.00305 -0.00122 -0.00436 2.07608 A10 1.99633 -0.00091 -0.01550 -0.01297 -0.02845 1.96788 A11 1.69351 -0.00153 0.00350 -0.00329 0.00012 1.69363 A12 1.83351 0.00194 0.00843 0.00707 0.01566 1.84917 A13 2.06227 -0.00153 -0.00699 -0.00363 -0.01061 2.05167 A14 2.18331 -0.00047 0.00161 -0.00094 0.00062 2.18393 A15 1.96150 -0.00007 -0.00054 -0.00131 -0.00179 1.95972 A16 2.13830 0.00054 -0.00109 0.00237 0.00123 2.13953 A17 2.15671 -0.00017 0.00010 -0.00135 -0.00125 2.15546 A18 2.15500 0.00001 0.00018 0.00008 0.00025 2.15525 A19 1.97125 0.00016 -0.00032 0.00138 0.00105 1.97230 A20 2.15344 -0.00007 0.00034 -0.00055 -0.00022 2.15322 A21 2.15724 -0.00003 0.00016 -0.00027 -0.00012 2.15712 A22 1.97234 0.00010 -0.00054 0.00096 0.00040 1.97274 A23 1.88389 0.00031 -0.00806 0.00821 -0.00003 1.88387 A24 1.89250 0.00083 0.00579 -0.00025 0.00550 1.89799 A25 2.00733 -0.00018 -0.00241 -0.00236 -0.00518 2.00215 A26 1.84620 0.00041 0.00525 0.00129 0.00669 1.85289 A27 2.01148 0.00004 -0.00570 -0.00137 -0.00741 2.00407 A28 1.81118 -0.00136 0.00832 -0.00594 0.00247 1.81365 A29 1.85136 0.00037 0.00386 -0.00400 -0.00016 1.85120 A30 1.89945 0.00002 -0.00660 0.00855 0.00174 1.90119 A31 1.99574 0.00021 -0.01198 -0.00175 -0.01423 1.98151 A32 1.80199 0.00071 0.00511 0.00218 0.00732 1.80931 A33 1.89904 -0.00033 0.01607 0.00636 0.02269 1.92173 A34 2.00033 -0.00084 -0.00243 -0.01058 -0.01396 1.98637 D1 -0.00225 0.00014 -0.00126 0.00017 -0.00113 -0.00338 D2 3.14038 0.00030 0.00802 -0.01383 -0.00584 3.13454 D3 3.09710 -0.00012 -0.00896 0.01513 0.00615 3.10324 D4 -0.04345 0.00004 0.00032 0.00113 0.00143 -0.04202 D5 1.03017 0.00145 -0.00152 0.00845 0.00687 1.03703 D6 -0.89844 0.00046 -0.00641 0.00412 -0.00219 -0.90063 D7 3.12300 0.00142 0.01437 0.01259 0.02654 -3.13364 D8 -2.15097 0.00123 -0.00868 0.02258 0.01395 -2.13703 D9 2.20361 0.00023 -0.01356 0.01826 0.00489 2.20850 D10 -0.05814 0.00120 0.00721 0.02673 0.03363 -0.02451 D11 -0.01970 -0.00013 0.00511 0.00307 0.00820 -0.01150 D12 3.13437 0.00004 0.00863 -0.00792 0.00073 3.13510 D13 3.09943 -0.00029 -0.00150 0.01562 0.01414 3.11358 D14 -0.02968 -0.00011 0.00202 0.00463 0.00667 -0.02301 D15 -0.01754 -0.00002 -0.00524 0.01172 0.00650 -0.01104 D16 -3.13847 -0.00018 -0.00096 0.00303 0.00210 -3.13637 D17 -3.13468 0.00014 0.00196 -0.00192 0.00001 -3.13467 D18 0.02757 -0.00002 0.00625 -0.01060 -0.00438 0.02319 D19 -0.86805 0.00036 -0.00724 -0.00094 -0.00816 -0.87621 D20 1.12431 0.00142 -0.00216 0.00463 0.00246 1.12676 D21 -3.14091 0.00018 0.01064 -0.00439 0.00618 -3.13474 D22 2.25198 0.00021 -0.01359 0.01112 -0.00243 2.24954 D23 -2.03885 0.00127 -0.00851 0.01669 0.00818 -2.03067 D24 -0.02089 0.00003 0.00429 0.00767 0.01190 -0.00898 D25 0.93824 -0.00041 0.00561 -0.00283 0.00273 0.94097 D26 -1.08464 -0.00172 0.00000 -0.00705 -0.00696 -1.09160 D27 -3.07439 -0.00035 -0.01066 0.00009 -0.01038 -3.08477 D28 -2.20238 -0.00026 0.01437 -0.01585 -0.00163 -2.20401 D29 2.05792 -0.00157 0.00876 -0.02007 -0.01132 2.04660 D30 0.06817 -0.00020 -0.00190 -0.01293 -0.01474 0.05344 D31 1.78085 0.00146 0.00922 0.01486 0.02393 1.80477 D32 -0.14027 0.00034 0.00211 0.01240 0.01452 -0.12575 D33 -0.87477 -0.00056 0.00071 -0.01356 -0.01284 -0.88761 D34 1.12168 -0.00009 -0.00302 -0.00469 -0.00785 1.11383 D35 -3.02959 -0.00085 0.00397 -0.01269 -0.00866 -3.03825 D36 -2.92794 0.00044 0.01371 -0.00041 0.01332 -2.91462 D37 -0.93148 0.00091 0.00998 0.00845 0.01831 -0.91318 D38 1.20043 0.00016 0.01697 0.00045 0.01750 1.21793 D39 -0.92327 -0.00060 0.00075 -0.01412 -0.01338 -0.93665 D40 1.09374 0.00036 -0.00326 -0.00410 -0.00735 1.08639 D41 -3.06517 -0.00006 -0.00355 -0.00794 -0.01148 -3.07664 D42 0.02536 0.00003 0.00271 -0.01014 -0.00744 0.01792 D43 -3.14117 0.00012 -0.00056 -0.00385 -0.00442 3.13760 D44 -3.12991 -0.00016 -0.00114 0.00188 0.00074 -3.12917 D45 -0.01325 -0.00008 -0.00441 0.00817 0.00376 -0.00949 D46 0.90627 -0.00046 0.00465 -0.00626 -0.00170 0.90457 D47 -1.05522 -0.00122 0.00041 -0.00614 -0.00565 -1.06087 D48 -3.11770 -0.00085 -0.02091 -0.00985 -0.03064 3.13484 D49 -2.22322 -0.00028 0.00806 -0.01690 -0.00894 -2.23216 D50 2.09848 -0.00104 0.00382 -0.01678 -0.01290 2.08558 D51 0.03599 -0.00067 -0.01750 -0.02048 -0.03788 -0.00189 Item Value Threshold Converged? Maximum Force 0.011421 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.051456 0.001800 NO RMS Displacement 0.009735 0.001200 NO Predicted change in Energy=-3.726990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054447 -1.729499 1.125393 2 6 0 -0.904088 0.746842 0.040697 3 6 0 0.295999 -0.583102 1.730812 4 1 0 -0.177697 -2.685695 1.618630 5 1 0 0.498899 -0.454494 2.782682 6 16 0 1.247838 -1.010299 -1.134443 7 8 0 1.467825 0.306613 -0.130003 8 8 0 0.888374 -0.627105 -2.498358 9 6 0 -1.324172 -0.529730 -0.587748 10 6 0 -2.445467 -0.707854 -1.289656 11 1 0 -3.159174 0.079890 -1.483480 12 1 0 -2.723778 -1.649585 -1.739298 13 6 0 -1.577261 1.896064 -0.016123 14 1 0 -2.512801 2.012274 -0.547521 15 1 0 -1.239380 2.810944 0.450425 16 6 0 0.409483 0.617702 0.808065 17 1 0 0.752772 1.548566 1.297297 18 6 0 -0.332855 -1.642153 -0.342480 19 1 0 -0.624578 -2.607178 -0.794298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.833852 0.000000 3 C 1.342971 2.462814 0.000000 4 H 1.082953 3.847054 2.158210 0.000000 5 H 2.162969 3.306065 1.078952 2.605966 0.000000 6 S 2.705559 3.016502 3.049292 3.523991 4.026623 7 O 2.835327 2.418453 2.372215 3.836583 3.162568 8 O 3.903300 3.398154 4.270682 4.724816 5.298194 9 C 2.446732 1.483593 2.829050 3.291003 3.832629 10 C 3.548690 2.502364 4.080984 4.184826 5.031642 11 H 4.440657 2.802383 4.765443 5.114758 5.645104 12 H 3.916398 3.496071 4.722087 4.339555 5.679982 13 C 4.094719 1.333080 3.564709 5.061987 4.203436 14 H 4.779436 2.129618 4.451532 5.675900 5.123039 15 H 4.740809 2.130919 3.939077 5.718822 4.373114 16 C 2.413561 1.526762 1.518641 3.451700 2.248713 17 H 3.380365 2.228676 2.222743 4.347183 2.506605 18 C 1.496593 2.486046 2.411553 2.226883 3.445140 19 H 2.186454 3.467678 3.364599 2.455217 4.323313 6 7 8 9 10 6 S 0.000000 7 O 1.670794 0.000000 8 O 1.461614 2.610880 0.000000 9 C 2.673023 2.950296 2.924939 0.000000 10 C 3.708917 4.205686 3.547109 1.334806 0.000000 11 H 4.553250 4.826222 4.232312 2.131010 1.080502 12 H 4.067956 4.897558 3.830049 2.130502 1.080043 13 C 4.204613 3.436841 4.313610 2.505052 3.025897 14 H 4.860332 4.350745 4.726529 2.806464 2.820353 15 H 4.827003 3.733301 5.004282 3.499299 4.106637 16 C 2.669562 1.448045 3.565293 2.504087 3.782628 17 H 3.564582 2.022606 4.377092 3.490904 4.691748 18 C 1.877507 2.661819 2.677597 1.510083 2.496636 19 H 2.484282 3.648234 3.018862 2.201791 2.677396 11 12 13 14 15 11 H 0.000000 12 H 1.801692 0.000000 13 C 2.820296 4.105540 0.000000 14 H 2.242304 3.856689 1.082184 0.000000 15 H 3.858012 5.186005 1.081128 1.804265 0.000000 16 C 4.275012 4.631088 2.502129 3.510298 2.767123 17 H 5.019268 5.615646 2.697199 3.779199 2.505885 18 C 3.500770 2.769056 3.764842 4.260169 4.613086 19 H 3.757589 2.493321 4.668227 4.996561 5.593153 16 17 18 19 16 C 0.000000 17 H 1.106212 0.000000 18 C 2.642302 3.748086 0.000000 19 H 3.746558 4.852018 1.104769 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317093 0.984193 1.711446 2 6 0 -1.348127 0.193471 -0.440883 3 6 0 -0.157351 1.910512 0.862679 4 1 0 0.573504 1.158622 2.749047 5 1 0 -0.350377 2.946637 1.093600 6 16 0 1.628114 -0.274812 -0.292595 7 8 0 0.849489 0.980405 -1.073445 8 8 0 1.516745 -1.542991 -1.010671 9 6 0 -0.856670 -0.810979 0.534103 10 6 0 -1.479756 -1.950225 0.843276 11 1 0 -2.410930 -2.261988 0.392496 12 1 0 -1.095459 -2.665273 1.555678 13 6 0 -2.470715 0.096237 -1.153232 14 1 0 -3.142117 -0.750393 -1.093564 15 1 0 -2.797544 0.846231 -1.860006 16 6 0 -0.428850 1.408049 -0.544478 17 1 0 -0.765815 2.183651 -1.257641 18 6 0 0.452753 -0.402802 1.165890 19 1 0 0.838783 -1.130541 1.902022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3553612 1.1261877 0.9768587 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 353.1918188292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001273 -0.000131 -0.000271 Ang= 0.15 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) = -0.318098771901E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9991 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 -0.000322093 0.000495094 -0.001424634 2 6 0.000360211 0.001053442 0.000589922 3 6 -0.000540724 0.001684691 -0.001216582 4 1 0.000921275 -0.000038805 -0.000087455 5 1 0.000855661 -0.000324233 -0.000146504 6 16 -0.001350034 -0.006939120 -0.009202010 7 8 0.000728834 0.008847286 0.005299962 8 8 0.001494299 -0.000706583 0.003674662 9 6 -0.000433979 -0.000965196 -0.000643936 10 6 -0.000268450 0.000026790 -0.000668011 11 1 -0.000019006 0.000024996 -0.000013192 12 1 -0.000082998 0.000038130 -0.000019162 13 6 -0.000005052 0.000675199 -0.000401601 14 1 0.000004687 0.000014966 -0.000029836 15 1 -0.000019778 -0.000020944 0.000009425 16 6 -0.001138478 -0.004241956 0.001420299 17 1 0.000525001 0.000192021 -0.000455730 18 6 -0.000305548 -0.000744707 0.003797545 19 1 -0.000403827 0.000928927 -0.000483161 ------------------------------------------------------------------- Cartesian Forces: Max 0.009202010 RMS 0.002327991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007700471 RMS 0.001007403 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -5.31D-04 DEPred=-3.73D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.9907D+00 3.3032D-01 Trust test= 1.42D+00 RLast= 1.10D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01074 0.01424 0.01753 0.01825 0.02025 Eigenvalues --- 0.02531 0.02762 0.02836 0.02853 0.02873 Eigenvalues --- 0.02889 0.03404 0.04558 0.05926 0.06310 Eigenvalues --- 0.08025 0.08431 0.10814 0.11768 0.12912 Eigenvalues --- 0.13757 0.15977 0.16000 0.16000 0.16002 Eigenvalues --- 0.16030 0.16381 0.18037 0.19494 0.22070 Eigenvalues --- 0.25036 0.25197 0.31216 0.32069 0.34719 Eigenvalues --- 0.35307 0.35946 0.35987 0.36091 0.36105 Eigenvalues --- 0.36472 0.37131 0.37478 0.37994 0.41380 Eigenvalues --- 0.43299 0.52687 0.56847 0.61451 0.64712 Eigenvalues --- 1.15599 RFO step: Lambda=-2.91340532D-04 EMin= 1.07372924D-02 Quartic linear search produced a step of 0.80202. Iteration 1 RMS(Cart)= 0.01328813 RMS(Int)= 0.00015192 Iteration 2 RMS(Cart)= 0.00016379 RMS(Int)= 0.00005608 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53785 0.00022 0.00037 -0.00361 -0.00325 2.53459 R2 2.04648 -0.00011 -0.00043 -0.00052 -0.00095 2.04554 R3 2.82815 -0.00124 0.00578 -0.00417 0.00156 2.82971 R4 2.80358 0.00141 -0.00298 0.00434 0.00134 2.80493 R5 2.51916 0.00061 -0.00155 0.00275 0.00120 2.52036 R6 2.88516 0.00031 0.00122 -0.00066 0.00053 2.88569 R7 2.03892 -0.00002 -0.00027 -0.00031 -0.00058 2.03835 R8 2.86982 -0.00191 0.00459 -0.00358 0.00105 2.87087 R9 3.15734 0.00770 0.02438 0.00914 0.03356 3.19090 R10 2.76205 -0.00398 0.00326 -0.00373 -0.00047 2.76158 R11 3.54797 0.00083 -0.00922 0.00404 -0.00522 3.54275 R12 2.73641 -0.00116 -0.00360 -0.00095 -0.00451 2.73190 R13 2.52242 0.00067 -0.00275 0.00380 0.00105 2.52347 R14 2.85364 0.00064 0.00350 -0.00040 0.00311 2.85675 R15 2.04185 0.00003 -0.00060 0.00068 0.00008 2.04194 R16 2.04098 0.00000 -0.00065 0.00049 -0.00016 2.04083 R17 2.04503 0.00001 -0.00038 0.00034 -0.00004 2.04499 R18 2.04304 -0.00002 -0.00027 0.00025 -0.00002 2.04301 R19 2.09044 0.00012 -0.00171 0.00184 0.00013 2.09057 R20 2.08771 -0.00051 0.00183 -0.00106 0.00077 2.08848 A1 2.18718 -0.00040 0.00621 -0.00154 0.00462 2.19180 A2 2.02737 0.00046 -0.00182 0.00007 -0.00180 2.02557 A3 2.06812 -0.00006 -0.00420 0.00181 -0.00244 2.06568 A4 2.19044 0.00008 0.00068 0.00183 0.00249 2.19293 A5 1.96464 -0.00006 0.00003 -0.00249 -0.00250 1.96213 A6 2.12799 -0.00002 -0.00063 0.00077 0.00013 2.12811 A7 2.20224 -0.00034 0.00553 -0.00176 0.00369 2.20593 A8 2.00485 0.00041 -0.00203 0.00051 -0.00149 2.00336 A9 2.07608 -0.00007 -0.00350 0.00122 -0.00235 2.07373 A10 1.96788 -0.00016 -0.02282 -0.00229 -0.02500 1.94288 A11 1.69363 -0.00128 0.00009 -0.00199 -0.00205 1.69158 A12 1.84917 0.00088 0.01256 0.00389 0.01650 1.86567 A13 2.05167 -0.00078 -0.00851 -0.00243 -0.01103 2.04063 A14 2.18393 -0.00009 0.00050 0.00073 0.00119 2.18512 A15 1.95972 -0.00019 -0.00143 -0.00099 -0.00243 1.95729 A16 2.13953 0.00028 0.00098 0.00029 0.00123 2.14076 A17 2.15546 -0.00006 -0.00100 -0.00003 -0.00104 2.15442 A18 2.15525 0.00012 0.00020 0.00118 0.00138 2.15663 A19 1.97230 -0.00006 0.00084 -0.00118 -0.00034 1.97196 A20 2.15322 0.00001 -0.00018 0.00029 0.00010 2.15333 A21 2.15712 0.00000 -0.00010 0.00013 0.00003 2.15715 A22 1.97274 -0.00001 0.00032 -0.00047 -0.00015 1.97259 A23 1.88387 0.00040 -0.00002 0.00663 0.00659 1.89046 A24 1.89799 0.00051 0.00441 -0.00206 0.00218 1.90017 A25 2.00215 -0.00017 -0.00416 -0.00059 -0.00476 1.99740 A26 1.85289 -0.00003 0.00536 0.00054 0.00596 1.85885 A27 2.00407 0.00035 -0.00594 0.00190 -0.00411 1.99996 A28 1.81365 -0.00110 0.00198 -0.00727 -0.00524 1.80841 A29 1.85120 -0.00017 -0.00013 -0.00561 -0.00591 1.84529 A30 1.90119 0.00019 0.00140 0.00817 0.00957 1.91076 A31 1.98151 0.00067 -0.01141 0.00636 -0.00512 1.97639 A32 1.80931 0.00055 0.00587 0.00028 0.00621 1.81552 A33 1.92173 -0.00076 0.01820 -0.00596 0.01240 1.93412 A34 1.98637 -0.00048 -0.01120 -0.00406 -0.01547 1.97090 D1 -0.00338 0.00007 -0.00090 0.00002 -0.00089 -0.00427 D2 3.13454 0.00006 -0.00469 -0.01223 -0.01699 3.11755 D3 3.10324 0.00000 0.00493 0.01138 0.01643 3.11967 D4 -0.04202 -0.00001 0.00115 -0.00087 0.00032 -0.04170 D5 1.03703 0.00109 0.00551 0.00697 0.01245 1.04948 D6 -0.90063 0.00046 -0.00176 0.00573 0.00397 -0.89666 D7 -3.13364 0.00043 0.02129 -0.00046 0.02078 -3.11286 D8 -2.13703 0.00102 0.01118 0.01745 0.02860 -2.10843 D9 2.20850 0.00039 0.00392 0.01621 0.02012 2.22862 D10 -0.02451 0.00036 0.02697 0.01002 0.03693 0.01242 D11 -0.01150 -0.00008 0.00657 0.00129 0.00787 -0.00363 D12 3.13510 0.00008 0.00058 -0.00431 -0.00371 3.13138 D13 3.11358 -0.00021 0.01134 0.00931 0.02070 3.13428 D14 -0.02301 -0.00005 0.00535 0.00371 0.00911 -0.01390 D15 -0.01104 -0.00010 0.00521 0.00101 0.00624 -0.00480 D16 -3.13637 -0.00009 0.00168 0.00614 0.00785 -3.12852 D17 -3.13467 0.00005 0.00001 -0.00770 -0.00771 3.14081 D18 0.02319 0.00005 -0.00351 -0.00256 -0.00610 0.01709 D19 -0.87621 0.00063 -0.00654 0.00222 -0.00437 -0.88059 D20 1.12676 0.00107 0.00197 0.00527 0.00727 1.13404 D21 -3.13474 -0.00006 0.00495 -0.00559 -0.00066 -3.13540 D22 2.24954 0.00051 -0.00195 0.00993 0.00793 2.25748 D23 -2.03067 0.00095 0.00656 0.01298 0.01958 -2.01109 D24 -0.00898 -0.00019 0.00955 0.00212 0.01164 0.00266 D25 0.94097 -0.00038 0.00219 -0.00256 -0.00038 0.94059 D26 -1.09160 -0.00116 -0.00558 -0.00367 -0.00922 -1.10082 D27 -3.08477 0.00002 -0.00833 0.00387 -0.00445 -3.08922 D28 -2.20401 -0.00039 -0.00131 -0.01387 -0.01516 -2.21917 D29 2.04660 -0.00117 -0.00908 -0.01498 -0.02400 2.02261 D30 0.05344 0.00001 -0.01182 -0.00744 -0.01923 0.03421 D31 1.80477 0.00066 0.01919 0.01400 0.03317 1.83794 D32 -0.12575 0.00035 0.01164 0.01128 0.02288 -0.10287 D33 -0.88761 -0.00027 -0.01030 -0.01040 -0.02076 -0.90837 D34 1.11383 0.00011 -0.00630 -0.00341 -0.00981 1.10402 D35 -3.03825 -0.00053 -0.00695 -0.01113 -0.01804 -3.05628 D36 -2.91462 0.00014 0.01068 -0.00826 0.00243 -2.91219 D37 -0.91318 0.00052 0.01468 -0.00127 0.01338 -0.89979 D38 1.21793 -0.00012 0.01404 -0.00899 0.00516 1.22309 D39 -0.93665 -0.00076 -0.01073 -0.01394 -0.02467 -0.96131 D40 1.08639 -0.00005 -0.00589 -0.00695 -0.01278 1.07362 D41 -3.07664 -0.00020 -0.00921 -0.00811 -0.01727 -3.09391 D42 0.01792 0.00009 -0.00596 -0.00150 -0.00748 0.01044 D43 3.13760 0.00010 -0.00354 -0.00376 -0.00732 3.13028 D44 -3.12917 -0.00008 0.00060 0.00465 0.00526 -3.12391 D45 -0.00949 -0.00008 0.00302 0.00239 0.00542 -0.00407 D46 0.90457 -0.00080 -0.00136 -0.00771 -0.00910 0.89547 D47 -1.06087 -0.00095 -0.00453 -0.00481 -0.00932 -1.07019 D48 3.13484 -0.00013 -0.02457 0.00440 -0.02008 3.11476 D49 -2.23216 -0.00065 -0.00717 -0.01315 -0.02035 -2.25251 D50 2.08558 -0.00079 -0.01034 -0.01025 -0.02056 2.06502 D51 -0.00189 0.00003 -0.03038 -0.00104 -0.03133 -0.03322 Item Value Threshold Converged? Maximum Force 0.007700 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.055756 0.001800 NO RMS Displacement 0.013311 0.001200 NO Predicted change in Energy=-2.777084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049170 -1.731609 1.131758 2 6 0 -0.914003 0.746116 0.046834 3 6 0 0.302506 -0.585610 1.733386 4 1 0 -0.151782 -2.692890 1.618698 5 1 0 0.528404 -0.455432 2.780050 6 16 0 1.242029 -1.026715 -1.129824 7 8 0 1.459841 0.319444 -0.134021 8 8 0 0.904182 -0.628774 -2.494777 9 6 0 -1.332772 -0.530189 -0.584700 10 6 0 -2.445335 -0.705291 -1.302152 11 1 0 -3.155326 0.084329 -1.502132 12 1 0 -2.719615 -1.644676 -1.758919 13 6 0 -1.582099 1.898879 -0.013051 14 1 0 -2.516522 2.018451 -0.545623 15 1 0 -1.239778 2.813484 0.450766 16 6 0 0.403464 0.614740 0.807679 17 1 0 0.744112 1.546390 1.297418 18 6 0 -0.340020 -1.642455 -0.334435 19 1 0 -0.652622 -2.605990 -0.776362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839739 0.000000 3 C 1.341248 2.469381 0.000000 4 H 1.082451 3.857265 2.158741 0.000000 5 H 2.163119 3.315830 1.078648 2.611055 0.000000 6 S 2.697930 3.029180 3.045530 3.503316 4.015314 7 O 2.843612 2.418655 2.376080 3.839728 3.155918 8 O 3.908565 3.414075 4.270977 4.721898 5.291036 9 C 2.457086 1.484304 2.837381 3.305598 3.845921 10 C 3.566350 2.504261 4.096272 4.212161 5.056672 11 H 4.459060 2.803710 4.782677 5.145270 5.674354 12 H 3.936349 3.498123 4.738252 4.370448 5.706677 13 C 4.103767 1.333717 3.574137 5.078656 4.218817 14 H 4.792117 2.130237 4.463399 5.698509 5.143129 15 H 4.747544 2.131502 3.946846 5.733058 4.386097 16 C 2.411484 1.527044 1.519199 3.450574 2.247471 17 H 3.376687 2.225701 2.220474 4.344806 2.500404 18 C 1.497419 2.485980 2.409491 2.225663 3.444299 19 H 2.183946 3.461587 3.360512 2.448409 4.320624 6 7 8 9 10 6 S 0.000000 7 O 1.688553 0.000000 8 O 1.461367 2.604044 0.000000 9 C 2.678302 2.953587 2.943141 0.000000 10 C 3.705357 4.202977 3.556330 1.335363 0.000000 11 H 4.550799 4.819417 4.239513 2.130966 1.080546 12 H 4.058603 4.895499 3.834769 2.131714 1.079958 13 C 4.216869 3.429672 4.327770 2.507852 3.031280 14 H 4.872477 4.343674 4.744283 2.810402 2.827751 15 H 4.837847 3.721579 5.012178 3.501570 4.111918 16 C 2.674226 1.445659 3.564164 2.502818 3.782793 17 H 3.572156 2.016601 4.374667 3.488266 4.690459 18 C 1.874743 2.669965 2.691221 1.511729 2.499421 19 H 2.491737 3.665143 3.047290 2.192781 2.665133 11 12 13 14 15 11 H 0.000000 12 H 1.801456 0.000000 13 C 2.825774 4.110813 0.000000 14 H 2.250291 3.864173 1.082163 0.000000 15 H 3.864120 5.191129 1.081116 1.804146 0.000000 16 C 4.275692 4.630983 2.503012 3.511146 2.768051 17 H 5.018040 5.614401 2.693109 3.775099 2.501633 18 C 3.503034 2.773379 3.766576 4.264269 4.613188 19 H 3.745409 2.482338 4.662662 4.991274 5.587602 16 17 18 19 16 C 0.000000 17 H 1.106281 0.000000 18 C 2.636687 3.742595 0.000000 19 H 3.741337 4.847029 1.105178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336782 0.994003 1.706050 2 6 0 -1.359300 0.197032 -0.427553 3 6 0 -0.139036 1.917005 0.857162 4 1 0 0.622325 1.172165 2.734847 5 1 0 -0.308263 2.959834 1.074771 6 16 0 1.628534 -0.282207 -0.289317 7 8 0 0.833077 0.971279 -1.093825 8 8 0 1.518460 -1.540011 -1.025121 9 6 0 -0.861769 -0.808850 0.543953 10 6 0 -1.476047 -1.954914 0.847916 11 1 0 -2.407661 -2.268392 0.399134 12 1 0 -1.084574 -2.673565 1.552615 13 6 0 -2.484243 0.101727 -1.137639 14 1 0 -3.158084 -0.742718 -1.074974 15 1 0 -2.809658 0.850626 -1.846207 16 6 0 -0.431325 1.404286 -0.542714 17 1 0 -0.774013 2.178819 -1.254416 18 6 0 0.453100 -0.398008 1.166570 19 1 0 0.822113 -1.125310 1.912412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3530753 1.1227935 0.9739904 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 352.9446076213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001134 -0.003112 0.000913 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321632976992E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9991 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 -0.000220532 -0.000485896 -0.002787222 2 6 0.000236105 0.000754867 -0.000047334 3 6 0.000443085 0.002867239 -0.001259409 4 1 0.000342228 -0.000014265 0.000319473 5 1 0.000319098 -0.000358534 0.000161916 6 16 -0.000861306 -0.002394604 -0.006137282 7 8 -0.000441815 0.004060336 0.002725946 8 8 0.000894833 -0.001437576 0.003840043 9 6 0.000422268 -0.000298150 -0.000254063 10 6 0.000503303 0.000133001 0.000054131 11 1 -0.000009764 0.000033150 0.000020123 12 1 -0.000054690 0.000023042 0.000077232 13 6 0.000290153 -0.000369176 -0.000414749 14 1 0.000009959 -0.000063535 0.000060225 15 1 -0.000027814 -0.000096854 0.000089775 16 6 -0.000737991 -0.002868873 0.001599047 17 1 0.000481311 0.000596468 -0.000050474 18 6 -0.002349239 -0.000619364 0.002843374 19 1 0.000760808 0.000538724 -0.000840751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006137282 RMS 0.001530674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004185028 RMS 0.000698886 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.53D-04 DEPred=-2.78D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 3.9907D+00 3.7736D-01 Trust test= 1.27D+00 RLast= 1.26D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01335 0.01645 0.01820 0.01988 Eigenvalues --- 0.02499 0.02742 0.02843 0.02856 0.02873 Eigenvalues --- 0.02895 0.03782 0.04365 0.05899 0.06456 Eigenvalues --- 0.07329 0.08253 0.10623 0.11813 0.12854 Eigenvalues --- 0.13748 0.15983 0.16000 0.16001 0.16002 Eigenvalues --- 0.16033 0.16441 0.18067 0.19408 0.22056 Eigenvalues --- 0.25066 0.25242 0.30959 0.32011 0.34724 Eigenvalues --- 0.35301 0.35944 0.35987 0.36092 0.36117 Eigenvalues --- 0.36509 0.37126 0.37476 0.37950 0.41321 Eigenvalues --- 0.42924 0.52594 0.56860 0.59252 0.63103 Eigenvalues --- 1.12545 RFO step: Lambda=-1.34434280D-04 EMin= 1.05186964D-02 Quartic linear search produced a step of 0.38942. Iteration 1 RMS(Cart)= 0.00946779 RMS(Int)= 0.00006482 Iteration 2 RMS(Cart)= 0.00007550 RMS(Int)= 0.00002586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53459 0.00131 -0.00127 0.00329 0.00203 2.53662 R2 2.04554 0.00012 -0.00037 0.00056 0.00020 2.04573 R3 2.82971 -0.00169 0.00061 -0.00432 -0.00374 2.82597 R4 2.80493 0.00031 0.00052 -0.00132 -0.00081 2.80412 R5 2.52036 -0.00058 0.00047 -0.00182 -0.00135 2.51901 R6 2.88569 -0.00018 0.00021 -0.00133 -0.00113 2.88456 R7 2.03835 0.00018 -0.00022 0.00063 0.00041 2.03876 R8 2.87087 -0.00225 0.00041 -0.00401 -0.00357 2.86730 R9 3.19090 0.00377 0.01307 0.00182 0.01490 3.20580 R10 2.76158 -0.00419 -0.00018 -0.00401 -0.00419 2.75739 R11 3.54275 0.00005 -0.00203 0.00671 0.00466 3.54741 R12 2.73190 -0.00105 -0.00176 0.00133 -0.00042 2.73148 R13 2.52347 -0.00047 0.00041 -0.00175 -0.00134 2.52213 R14 2.85675 -0.00048 0.00121 -0.00170 -0.00048 2.85627 R15 2.04194 0.00003 0.00003 -0.00007 -0.00004 2.04190 R16 2.04083 -0.00004 -0.00006 -0.00023 -0.00030 2.04053 R17 2.04499 -0.00005 -0.00002 -0.00022 -0.00024 2.04475 R18 2.04301 -0.00005 -0.00001 -0.00023 -0.00024 2.04277 R19 2.09057 0.00063 0.00005 0.00191 0.00196 2.09253 R20 2.08848 -0.00035 0.00030 -0.00077 -0.00047 2.08801 A1 2.19180 -0.00054 0.00180 -0.00257 -0.00079 2.19101 A2 2.02557 0.00033 -0.00070 0.00010 -0.00066 2.02492 A3 2.06568 0.00021 -0.00095 0.00254 0.00157 2.06725 A4 2.19293 -0.00029 0.00097 -0.00100 -0.00004 2.19290 A5 1.96213 0.00012 -0.00097 -0.00032 -0.00134 1.96079 A6 2.12811 0.00017 0.00005 0.00133 0.00137 2.12948 A7 2.20593 -0.00042 0.00144 -0.00250 -0.00111 2.20482 A8 2.00336 0.00022 -0.00058 0.00061 0.00002 2.00338 A9 2.07373 0.00021 -0.00092 0.00181 0.00084 2.07457 A10 1.94288 0.00024 -0.00973 0.00509 -0.00460 1.93828 A11 1.69158 -0.00059 -0.00080 -0.00084 -0.00174 1.68984 A12 1.86567 -0.00021 0.00642 -0.00078 0.00567 1.87134 A13 2.04063 -0.00014 -0.00430 0.00054 -0.00384 2.03679 A14 2.18512 -0.00029 0.00046 -0.00201 -0.00155 2.18357 A15 1.95729 0.00024 -0.00095 0.00185 0.00087 1.95816 A16 2.14076 0.00005 0.00048 0.00015 0.00063 2.14138 A17 2.15442 -0.00005 -0.00040 -0.00040 -0.00081 2.15361 A18 2.15663 0.00006 0.00054 0.00016 0.00070 2.15733 A19 1.97196 0.00000 -0.00013 0.00030 0.00017 1.97212 A20 2.15333 -0.00002 0.00004 -0.00027 -0.00024 2.15309 A21 2.15715 -0.00004 0.00001 -0.00032 -0.00031 2.15684 A22 1.97259 0.00007 -0.00006 0.00068 0.00062 1.97320 A23 1.89046 0.00016 0.00257 0.00477 0.00734 1.89779 A24 1.90017 -0.00016 0.00085 -0.00422 -0.00346 1.89672 A25 1.99740 0.00009 -0.00185 0.00018 -0.00168 1.99571 A26 1.85885 -0.00008 0.00232 -0.00095 0.00140 1.86026 A27 1.99996 0.00030 -0.00160 0.00213 0.00052 2.00048 A28 1.80841 -0.00038 -0.00204 -0.00291 -0.00494 1.80347 A29 1.84529 -0.00028 -0.00230 -0.00527 -0.00765 1.83764 A30 1.91076 0.00003 0.00373 0.00506 0.00879 1.91955 A31 1.97639 0.00059 -0.00199 0.00702 0.00503 1.98142 A32 1.81552 0.00004 0.00242 -0.00196 0.00051 1.81602 A33 1.93412 -0.00072 0.00483 -0.00735 -0.00248 1.93164 A34 1.97090 0.00025 -0.00602 0.00126 -0.00481 1.96609 D1 -0.00427 -0.00001 -0.00035 0.00046 0.00011 -0.00416 D2 3.11755 0.00007 -0.00662 -0.00480 -0.01143 3.10612 D3 3.11967 -0.00011 0.00640 0.00545 0.01188 3.13155 D4 -0.04170 -0.00003 0.00013 0.00020 0.00034 -0.04136 D5 1.04948 0.00050 0.00485 0.00351 0.00833 1.05781 D6 -0.89666 0.00057 0.00155 0.00612 0.00767 -0.88899 D7 -3.11286 -0.00023 0.00809 -0.00500 0.00305 -3.10981 D8 -2.10843 0.00040 0.01114 0.00808 0.01920 -2.08922 D9 2.22862 0.00048 0.00784 0.01069 0.01854 2.24716 D10 0.01242 -0.00033 0.01438 -0.00043 0.01392 0.02634 D11 -0.00363 -0.00003 0.00307 -0.00003 0.00303 -0.00059 D12 3.13138 0.00007 -0.00145 -0.00153 -0.00297 3.12842 D13 3.13428 -0.00012 0.00806 0.00345 0.01151 -3.13740 D14 -0.01390 -0.00002 0.00355 0.00195 0.00551 -0.00839 D15 -0.00480 0.00000 0.00243 0.00405 0.00649 0.00168 D16 -3.12852 -0.00015 0.00306 -0.00248 0.00058 -3.12793 D17 3.14081 0.00010 -0.00300 0.00026 -0.00275 3.13805 D18 0.01709 -0.00004 -0.00238 -0.00627 -0.00866 0.00843 D19 -0.88059 0.00048 -0.00170 0.00357 0.00185 -0.87874 D20 1.13404 0.00040 0.00283 0.00278 0.00561 1.13964 D21 -3.13540 -0.00013 -0.00026 -0.00356 -0.00382 -3.13922 D22 2.25748 0.00039 0.00309 0.00690 0.00997 2.26745 D23 -2.01109 0.00030 0.00763 0.00610 0.01373 -1.99736 D24 0.00266 -0.00022 0.00453 -0.00023 0.00430 0.00696 D25 0.94059 -0.00053 -0.00015 -0.00492 -0.00507 0.93552 D26 -1.10082 -0.00039 -0.00359 -0.00190 -0.00546 -1.10628 D27 -3.08922 -0.00003 -0.00173 0.00112 -0.00060 -3.08981 D28 -2.21917 -0.00046 -0.00590 -0.00980 -0.01570 -2.23488 D29 2.02261 -0.00032 -0.00935 -0.00678 -0.01610 2.00650 D30 0.03421 0.00003 -0.00749 -0.00375 -0.01124 0.02297 D31 1.83794 -0.00010 0.01292 0.00842 0.02132 1.85926 D32 -0.10287 0.00035 0.00891 0.00826 0.01713 -0.08573 D33 -0.90837 -0.00015 -0.00808 -0.00737 -0.01546 -0.92384 D34 1.10402 -0.00022 -0.00382 -0.00472 -0.00857 1.09545 D35 -3.05628 -0.00028 -0.00702 -0.00827 -0.01530 -3.07159 D36 -2.91219 -0.00012 0.00095 -0.01232 -0.01135 -2.92354 D37 -0.89979 -0.00019 0.00521 -0.00967 -0.00446 -0.90425 D38 1.22309 -0.00024 0.00201 -0.01322 -0.01120 1.21189 D39 -0.96131 -0.00029 -0.00961 -0.00841 -0.01800 -0.97931 D40 1.07362 -0.00022 -0.00498 -0.00545 -0.01041 1.06321 D41 -3.09391 -0.00010 -0.00672 -0.00489 -0.01160 -3.10552 D42 0.01044 0.00004 -0.00291 -0.00157 -0.00448 0.00596 D43 3.13028 0.00013 -0.00285 0.00185 -0.00100 3.12928 D44 -3.12391 -0.00007 0.00205 0.00007 0.00212 -3.12179 D45 -0.00407 0.00002 0.00211 0.00349 0.00560 0.00153 D46 0.89547 -0.00069 -0.00355 -0.00646 -0.01001 0.88546 D47 -1.07019 -0.00040 -0.00363 -0.00160 -0.00521 -1.07539 D48 3.11476 0.00031 -0.00782 0.00787 0.00004 3.11480 D49 -2.25251 -0.00059 -0.00793 -0.00792 -0.01585 -2.26837 D50 2.06502 -0.00030 -0.00801 -0.00306 -0.01105 2.05397 D51 -0.03322 0.00041 -0.01220 0.00640 -0.00581 -0.03903 Item Value Threshold Converged? Maximum Force 0.004185 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.043506 0.001800 NO RMS Displacement 0.009459 0.001200 NO Predicted change in Energy=-9.687814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045615 -1.734012 1.134200 2 6 0 -0.920900 0.746334 0.051415 3 6 0 0.307549 -0.586711 1.734869 4 1 0 -0.130878 -2.697958 1.619447 5 1 0 0.551427 -0.460254 2.778171 6 16 0 1.238385 -1.033892 -1.124543 7 8 0 1.450261 0.328411 -0.136039 8 8 0 0.912516 -0.643597 -2.492240 9 6 0 -1.337830 -0.529268 -0.581754 10 6 0 -2.443805 -0.699676 -1.309135 11 1 0 -3.149610 0.092723 -1.512798 12 1 0 -2.718404 -1.637522 -1.768495 13 6 0 -1.585641 1.899887 -0.014370 14 1 0 -2.518779 2.019300 -0.548973 15 1 0 -1.244172 2.814044 0.450662 16 6 0 0.396379 0.613752 0.811171 17 1 0 0.737719 1.547187 1.299378 18 6 0 -0.348261 -1.643109 -0.327470 19 1 0 -0.664847 -2.603438 -0.772901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.844410 0.000000 3 C 1.342322 2.473887 0.000000 4 H 1.082555 3.866007 2.159376 0.000000 5 H 2.163691 3.325478 1.078863 2.610652 0.000000 6 S 2.690864 3.035554 3.040176 3.489052 4.004017 7 O 2.846883 2.414996 2.375613 3.839354 3.150002 8 O 3.906161 3.429797 4.270560 4.713284 5.285947 9 C 2.462869 1.483877 2.842061 3.317414 3.855275 10 C 3.576458 2.502255 4.104713 4.233126 5.072948 11 H 4.469714 2.800199 4.791755 5.168327 5.693493 12 H 3.946993 3.496550 4.747016 4.392945 5.722755 13 C 4.110489 1.333002 3.581505 5.091746 4.235046 14 H 4.799684 2.129348 4.471617 5.714599 5.161805 15 H 4.752745 2.130570 3.952488 5.743488 4.400285 16 C 2.410748 1.526445 1.517307 3.449455 2.246468 17 H 3.377449 2.224813 2.219959 4.344901 2.500271 18 C 1.495439 2.486143 2.408175 2.224960 3.442904 19 H 2.185494 3.459195 3.361793 2.453036 4.322346 6 7 8 9 10 6 S 0.000000 7 O 1.696438 0.000000 8 O 1.459149 2.604929 0.000000 9 C 2.680699 2.950885 2.954164 0.000000 10 C 3.701931 4.194862 3.559182 1.334655 0.000000 11 H 4.546922 4.807268 4.242917 2.129851 1.080526 12 H 4.054038 4.889538 3.833442 2.131331 1.079802 13 C 4.220742 3.420679 4.341652 2.506817 3.028299 14 H 4.875401 4.333924 4.758266 2.809077 2.824234 15 H 4.842620 3.712487 5.026655 3.500341 4.108800 16 C 2.677815 1.445439 3.572094 2.500843 3.779873 17 H 3.576035 2.013344 4.382517 3.486864 4.687731 18 C 1.877209 2.675484 2.697186 1.511473 2.499007 19 H 2.491870 3.670832 3.047158 2.188978 2.660178 11 12 13 14 15 11 H 0.000000 12 H 1.801407 0.000000 13 C 2.820838 4.107721 0.000000 14 H 2.244683 3.859978 1.082037 0.000000 15 H 3.858945 5.187915 1.080990 1.804303 0.000000 16 C 4.271573 4.628692 2.502812 3.510513 2.768151 17 H 5.013494 5.612397 2.692273 3.774131 2.500627 18 C 3.502238 2.773836 3.765895 4.263033 4.612414 19 H 3.740425 2.478164 4.658666 4.985670 5.584070 16 17 18 19 16 C 0.000000 17 H 1.107321 0.000000 18 C 2.635226 3.742188 0.000000 19 H 3.739759 4.846567 1.104928 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353975 0.998688 1.701218 2 6 0 -1.367788 0.198313 -0.416706 3 6 0 -0.126183 1.921071 0.852403 4 1 0 0.662597 1.183330 2.722288 5 1 0 -0.275717 2.968300 1.064292 6 16 0 1.626878 -0.282688 -0.293410 7 8 0 0.815553 0.964882 -1.107793 8 8 0 1.525169 -1.540211 -1.026490 9 6 0 -0.862814 -0.807231 0.550648 10 6 0 -1.470379 -1.957305 0.849810 11 1 0 -2.402411 -2.271447 0.402409 12 1 0 -1.074998 -2.677464 1.550536 13 6 0 -2.493801 0.099442 -1.123257 14 1 0 -3.166194 -0.745649 -1.056076 15 1 0 -2.824279 0.848309 -1.829317 16 6 0 -0.438901 1.403390 -0.539155 17 1 0 -0.785848 2.176627 -1.251820 18 6 0 0.453824 -0.394829 1.167851 19 1 0 0.823432 -1.125590 1.909635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532900 1.1217161 0.9722146 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 352.8704617772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000948 -0.002830 -0.000105 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322921707553E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 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 0.000212798 0.000425122 -0.001604027 2 6 0.000747760 -0.000139597 -0.000033395 3 6 0.000290437 0.001170817 -0.001398359 4 1 -0.000025461 0.000096996 0.000366023 5 1 -0.000056032 -0.000286152 0.000146304 6 16 -0.000647881 -0.000755840 -0.003036189 7 8 -0.000578322 0.001725051 0.001293256 8 8 0.000332750 -0.001059883 0.002447465 9 6 0.001362934 -0.000232738 0.000384415 10 6 -0.000443223 -0.000173055 -0.000216021 11 1 -0.000086908 0.000058018 -0.000088815 12 1 -0.000072472 -0.000040098 -0.000029203 13 6 -0.000358374 0.000277392 0.000044985 14 1 -0.000016754 0.000049557 -0.000063210 15 1 0.000015779 0.000053451 0.000009296 16 6 0.000198072 -0.001297864 0.001094099 17 1 0.000177741 0.000377730 0.000127421 18 6 -0.001881478 -0.000371807 0.001066999 19 1 0.000828633 0.000122901 -0.000511044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036189 RMS 0.000847322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002651881 RMS 0.000434450 Search for a local minimum. Step number 13 out of a maximum of 114 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 10 11 12 13 DE= -1.29D-04 DEPred=-9.69D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 3.9907D+00 2.3368D-01 Trust test= 1.33D+00 RLast= 7.79D-02 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01027 0.01323 0.01592 0.01827 0.01980 Eigenvalues --- 0.02418 0.02738 0.02842 0.02860 0.02872 Eigenvalues --- 0.02909 0.03438 0.04118 0.05928 0.06452 Eigenvalues --- 0.07143 0.08290 0.11013 0.11918 0.12858 Eigenvalues --- 0.13752 0.15981 0.15999 0.16000 0.16001 Eigenvalues --- 0.16041 0.16335 0.18006 0.19491 0.22262 Eigenvalues --- 0.25060 0.25205 0.31116 0.32125 0.34719 Eigenvalues --- 0.35306 0.35938 0.35990 0.36093 0.36130 Eigenvalues --- 0.36336 0.36658 0.37169 0.38150 0.39957 Eigenvalues --- 0.42656 0.52479 0.54050 0.56911 0.64212 Eigenvalues --- 1.06243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.19015541D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48842 -0.48842 Iteration 1 RMS(Cart)= 0.00555117 RMS(Int)= 0.00002662 Iteration 2 RMS(Cart)= 0.00002595 RMS(Int)= 0.00001567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53662 0.00013 0.00099 -0.00101 -0.00002 2.53660 R2 2.04573 0.00008 0.00010 0.00022 0.00032 2.04605 R3 2.82597 -0.00109 -0.00183 -0.00191 -0.00375 2.82222 R4 2.80412 0.00046 -0.00039 0.00176 0.00136 2.80548 R5 2.51901 0.00051 -0.00066 0.00133 0.00067 2.51968 R6 2.88456 -0.00012 -0.00055 0.00025 -0.00030 2.88426 R7 2.03876 0.00010 0.00020 0.00024 0.00044 2.03919 R8 2.86730 -0.00148 -0.00175 -0.00191 -0.00364 2.86365 R9 3.20580 0.00176 0.00728 0.00050 0.00778 3.21358 R10 2.75739 -0.00265 -0.00205 -0.00199 -0.00404 2.75335 R11 3.54741 -0.00046 0.00228 -0.00014 0.00214 3.54955 R12 2.73148 -0.00075 -0.00020 -0.00130 -0.00150 2.72998 R13 2.52213 0.00070 -0.00065 0.00151 0.00085 2.52299 R14 2.85627 -0.00062 -0.00024 -0.00094 -0.00117 2.85510 R15 2.04190 0.00012 -0.00002 0.00031 0.00029 2.04219 R16 2.04053 0.00007 -0.00014 0.00020 0.00006 2.04058 R17 2.04475 0.00005 -0.00012 0.00018 0.00007 2.04482 R18 2.04277 0.00005 -0.00012 0.00019 0.00007 2.04285 R19 2.09253 0.00043 0.00096 0.00092 0.00187 2.09441 R20 2.08801 -0.00014 -0.00023 -0.00030 -0.00053 2.08748 A1 2.19101 -0.00055 -0.00039 -0.00273 -0.00312 2.18789 A2 2.02492 0.00037 -0.00032 0.00091 0.00056 2.02547 A3 2.06725 0.00017 0.00076 0.00181 0.00257 2.06982 A4 2.19290 -0.00012 -0.00002 -0.00015 -0.00017 2.19273 A5 1.96079 0.00005 -0.00065 -0.00017 -0.00086 1.95994 A6 2.12948 0.00007 0.00067 0.00033 0.00100 2.13049 A7 2.20482 -0.00046 -0.00054 -0.00262 -0.00317 2.20165 A8 2.00338 0.00030 0.00001 0.00131 0.00131 2.00469 A9 2.07457 0.00016 0.00041 0.00138 0.00178 2.07635 A10 1.93828 0.00033 -0.00225 0.00323 0.00099 1.93927 A11 1.68984 -0.00011 -0.00085 0.00081 -0.00010 1.68974 A12 1.87134 -0.00053 0.00277 -0.00266 0.00012 1.87146 A13 2.03679 -0.00007 -0.00188 0.00030 -0.00164 2.03515 A14 2.18357 -0.00001 -0.00076 -0.00001 -0.00076 2.18280 A15 1.95816 0.00017 0.00043 0.00074 0.00115 1.95931 A16 2.14138 -0.00015 0.00031 -0.00071 -0.00040 2.14098 A17 2.15361 0.00004 -0.00040 0.00040 0.00000 2.15361 A18 2.15733 0.00003 0.00034 0.00009 0.00043 2.15776 A19 1.97212 -0.00008 0.00008 -0.00052 -0.00044 1.97168 A20 2.15309 0.00004 -0.00012 0.00029 0.00017 2.15326 A21 2.15684 -0.00001 -0.00015 -0.00002 -0.00017 2.15667 A22 1.97320 -0.00003 0.00030 -0.00032 -0.00002 1.97319 A23 1.89779 -0.00015 0.00358 -0.00047 0.00311 1.90091 A24 1.89672 -0.00015 -0.00169 -0.00138 -0.00310 1.89361 A25 1.99571 0.00009 -0.00082 0.00048 -0.00036 1.99536 A26 1.86026 -0.00006 0.00069 0.00024 0.00094 1.86120 A27 2.00048 0.00027 0.00025 0.00107 0.00131 2.00179 A28 1.80347 -0.00002 -0.00241 -0.00009 -0.00250 1.80096 A29 1.83764 -0.00028 -0.00374 -0.00172 -0.00548 1.83216 A30 1.91955 -0.00017 0.00429 -0.00024 0.00404 1.92359 A31 1.98142 0.00040 0.00246 0.00357 0.00599 1.98741 A32 1.81602 0.00003 0.00025 -0.00030 -0.00002 1.81600 A33 1.93164 -0.00042 -0.00121 -0.00565 -0.00684 1.92480 A34 1.96609 0.00035 -0.00235 0.00353 0.00113 1.96722 D1 -0.00416 -0.00005 0.00005 0.00026 0.00031 -0.00385 D2 3.10612 0.00004 -0.00558 0.00274 -0.00284 3.10327 D3 3.13155 -0.00013 0.00580 -0.00112 0.00468 3.13623 D4 -0.04136 -0.00004 0.00017 0.00136 0.00152 -0.03983 D5 1.05781 0.00010 0.00407 -0.00108 0.00297 1.06078 D6 -0.88899 0.00028 0.00375 0.00022 0.00398 -0.88501 D7 -3.10981 -0.00037 0.00149 -0.00715 -0.00571 -3.11552 D8 -2.08922 0.00002 0.00938 -0.00238 0.00701 -2.08222 D9 2.24716 0.00020 0.00906 -0.00107 0.00801 2.25517 D10 0.02634 -0.00045 0.00680 -0.00844 -0.00167 0.02467 D11 -0.00059 0.00001 0.00148 0.00061 0.00209 0.00150 D12 3.12842 0.00012 -0.00145 0.00228 0.00084 3.12925 D13 -3.13740 -0.00009 0.00562 -0.00003 0.00559 -3.13181 D14 -0.00839 0.00002 0.00269 0.00165 0.00434 -0.00405 D15 0.00168 -0.00010 0.00317 -0.00348 -0.00031 0.00138 D16 -3.12793 -0.00004 0.00029 0.00112 0.00141 -3.12652 D17 3.13805 0.00001 -0.00135 -0.00279 -0.00413 3.13392 D18 0.00843 0.00007 -0.00423 0.00182 -0.00241 0.00602 D19 -0.87874 0.00033 0.00090 0.00043 0.00133 -0.87740 D20 1.13964 0.00009 0.00274 -0.00028 0.00245 1.14209 D21 -3.13922 0.00002 -0.00187 -0.00101 -0.00288 3.14108 D22 2.26745 0.00023 0.00487 -0.00018 0.00469 2.27214 D23 -1.99736 -0.00001 0.00670 -0.00089 0.00581 -1.99155 D24 0.00696 -0.00008 0.00210 -0.00162 0.00048 0.00744 D25 0.93552 -0.00029 -0.00247 -0.00166 -0.00413 0.93140 D26 -1.10628 0.00000 -0.00267 0.00007 -0.00258 -1.10886 D27 -3.08981 -0.00008 -0.00029 -0.00053 -0.00081 -3.09063 D28 -2.23488 -0.00022 -0.00767 0.00054 -0.00714 -2.24201 D29 2.00650 0.00007 -0.00786 0.00227 -0.00559 2.00092 D30 0.02297 0.00000 -0.00549 0.00167 -0.00382 0.01915 D31 1.85926 -0.00029 0.01041 0.00261 0.01301 1.87227 D32 -0.08573 0.00026 0.00837 0.00428 0.01264 -0.07309 D33 -0.92384 0.00012 -0.00755 -0.00172 -0.00927 -0.93310 D34 1.09545 -0.00017 -0.00419 -0.00282 -0.00702 1.08844 D35 -3.07159 0.00005 -0.00748 -0.00174 -0.00923 -3.08082 D36 -2.92354 -0.00005 -0.00555 -0.00481 -0.01034 -2.93388 D37 -0.90425 -0.00034 -0.00218 -0.00590 -0.00808 -0.91234 D38 1.21189 -0.00013 -0.00547 -0.00482 -0.01030 1.20159 D39 -0.97931 -0.00013 -0.00879 -0.00355 -0.01233 -0.99164 D40 1.06321 -0.00042 -0.00508 -0.00467 -0.00975 1.05346 D41 -3.10552 -0.00016 -0.00567 -0.00339 -0.00906 -3.11457 D42 0.00596 0.00010 -0.00219 0.00295 0.00076 0.00672 D43 3.12928 0.00008 -0.00049 0.00094 0.00045 3.12973 D44 -3.12179 -0.00002 0.00104 0.00110 0.00213 -3.11965 D45 0.00153 -0.00004 0.00274 -0.00091 0.00182 0.00336 D46 0.88546 -0.00049 -0.00489 -0.00233 -0.00723 0.87823 D47 -1.07539 -0.00012 -0.00254 -0.00012 -0.00264 -1.07804 D48 3.11480 0.00019 0.00002 0.00500 0.00501 3.11981 D49 -2.26837 -0.00038 -0.00774 -0.00070 -0.00845 -2.27682 D50 2.05397 -0.00001 -0.00540 0.00151 -0.00387 2.05010 D51 -0.03903 0.00030 -0.00284 0.00664 0.00379 -0.03524 Item Value Threshold Converged? Maximum Force 0.002652 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.029508 0.001800 NO RMS Displacement 0.005550 0.001200 NO Predicted change in Energy=-3.925164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044108 -1.734162 1.134217 2 6 0 -0.924150 0.747234 0.054701 3 6 0 0.311082 -0.586952 1.733843 4 1 0 -0.122040 -2.697857 1.621570 5 1 0 0.562983 -0.464930 2.776005 6 16 0 1.236576 -1.037877 -1.120414 7 8 0 1.444004 0.334681 -0.138096 8 8 0 0.915920 -0.659213 -2.490330 9 6 0 -1.339814 -0.528617 -0.580477 10 6 0 -2.443324 -0.697006 -1.312885 11 1 0 -3.146647 0.096926 -1.519958 12 1 0 -2.718148 -1.634193 -1.773521 13 6 0 -1.588839 1.901148 -0.012470 14 1 0 -2.520411 2.021055 -0.549757 15 1 0 -1.247799 2.815361 0.452854 16 6 0 0.393485 0.614042 0.813410 17 1 0 0.735973 1.548517 1.301073 18 6 0 -0.353104 -1.643678 -0.324120 19 1 0 -0.666145 -2.602278 -0.775051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.845550 0.000000 3 C 1.342312 2.474948 0.000000 4 H 1.082725 3.868734 2.157804 0.000000 5 H 2.162170 3.329625 1.079095 2.605367 0.000000 6 S 2.684832 3.039121 3.034247 3.481357 3.995507 7 O 2.848397 2.411540 2.374252 3.839948 3.147628 8 O 3.900579 3.441095 4.267867 4.705439 5.281723 9 C 2.464218 1.484595 2.843403 3.322287 3.858843 10 C 3.580536 2.502800 4.108700 4.242970 5.080429 11 H 4.474738 2.800347 4.796957 5.179600 5.703713 12 H 3.951636 3.497430 4.751268 4.404294 5.729851 13 C 4.112975 1.333357 3.584682 5.096315 4.243142 14 H 4.803072 2.129798 4.475922 5.721448 5.171860 15 H 4.755133 2.130827 3.955600 5.747069 4.408658 16 C 2.410076 1.526284 1.515379 3.447834 2.246039 17 H 3.378217 2.225198 2.219921 4.344030 2.501863 18 C 1.493457 2.487179 2.406870 2.224948 3.440849 19 H 2.187661 3.460388 3.363192 2.459468 4.323080 6 7 8 9 10 6 S 0.000000 7 O 1.700556 0.000000 8 O 1.457010 2.607624 0.000000 9 C 2.681168 2.947987 2.958535 0.000000 10 C 3.700662 4.189967 3.559821 1.335106 0.000000 11 H 4.545334 4.800015 4.244740 2.130393 1.080680 12 H 4.052404 4.886163 3.830254 2.132007 1.079831 13 C 4.224734 3.415807 4.355347 2.507669 3.028469 14 H 4.878285 4.327806 4.770537 2.809907 2.824209 15 H 4.847137 3.707938 5.041496 3.501204 4.108994 16 C 2.679425 1.444644 3.578941 2.500584 3.779876 17 H 3.578217 2.011446 4.391035 3.487637 4.688612 18 C 1.878340 2.679199 2.696676 1.510853 2.498572 19 H 2.487363 3.672080 3.036547 2.189009 2.660394 11 12 13 14 15 11 H 0.000000 12 H 1.801299 0.000000 13 C 2.820373 4.107953 0.000000 14 H 2.244044 3.859733 1.082073 0.000000 15 H 3.858433 5.188179 1.081028 1.804354 0.000000 16 C 4.271364 4.629150 2.503663 3.511225 2.769408 17 H 5.013988 5.613709 2.693417 3.775302 2.501944 18 C 3.501944 2.773857 3.766956 4.263613 4.613805 19 H 3.740786 2.478880 4.659801 4.986409 5.585418 16 17 18 19 16 C 0.000000 17 H 1.108313 0.000000 18 C 2.636033 3.743989 0.000000 19 H 3.740420 4.848230 1.104648 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361973 0.994195 1.700467 2 6 0 -1.373543 0.198298 -0.409435 3 6 0 -0.122182 1.918329 0.855854 4 1 0 0.680307 1.181172 2.718307 5 1 0 -0.263734 2.966070 1.071837 6 16 0 1.626186 -0.276606 -0.298321 7 8 0 0.801047 0.966819 -1.113752 8 8 0 1.534498 -1.534079 -1.028549 9 6 0 -0.860187 -0.810658 0.551031 10 6 0 -1.461696 -1.965868 0.844605 11 1 0 -2.393121 -2.282038 0.396997 12 1 0 -1.061672 -2.688595 1.540078 13 6 0 -2.502504 0.098323 -1.111782 14 1 0 -3.171119 -0.749938 -1.046305 15 1 0 -2.838353 0.848918 -1.813519 16 6 0 -0.446834 1.404794 -0.532402 17 1 0 -0.798261 2.179909 -1.242369 18 6 0 0.456341 -0.397263 1.166284 19 1 0 0.834406 -1.132619 1.898790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543991 1.1211108 0.9708944 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 352.8426166539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001267 -0.001922 -0.001311 Ang= -0.30 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) = -0.323414675511E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9991 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 0.000142927 -0.000056003 -0.000693922 2 6 0.000196028 -0.000235164 -0.000268794 3 6 0.000256802 0.000649376 -0.000526823 4 1 -0.000198128 0.000000379 0.000223011 5 1 -0.000143578 -0.000085423 0.000153190 6 16 -0.000169074 -0.000030315 -0.000882971 7 8 -0.000178194 0.000464872 0.000193078 8 8 0.000031726 -0.000455089 0.000853778 9 6 0.000704638 0.000147949 0.000346871 10 6 -0.000072680 -0.000034026 0.000033466 11 1 -0.000023554 0.000001928 -0.000019987 12 1 -0.000011362 -0.000021476 0.000005585 13 6 -0.000042869 -0.000146597 0.000013289 14 1 -0.000004516 0.000000359 0.000019574 15 1 -0.000006875 -0.000002625 0.000036268 16 6 0.000372575 -0.000013341 0.000622442 17 1 -0.000100061 0.000085425 0.000154501 18 6 -0.001160168 -0.000156238 -0.000168154 19 1 0.000406363 -0.000113992 -0.000094402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160168 RMS 0.000335983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927999 RMS 0.000182830 Search for a local minimum. Step number 14 out of a maximum of 114 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 10 11 12 13 14 DE= -4.93D-05 DEPred=-3.93D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 3.9907D+00 1.3902D-01 Trust test= 1.26D+00 RLast= 4.63D-02 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01014 0.01372 0.01535 0.01825 0.01965 Eigenvalues --- 0.02243 0.02740 0.02840 0.02864 0.02871 Eigenvalues --- 0.02922 0.03304 0.04307 0.05918 0.06079 Eigenvalues --- 0.07458 0.08296 0.10965 0.12232 0.12916 Eigenvalues --- 0.13720 0.15838 0.15982 0.16000 0.16003 Eigenvalues --- 0.16008 0.16047 0.18022 0.19469 0.22182 Eigenvalues --- 0.25038 0.25192 0.31427 0.32183 0.34600 Eigenvalues --- 0.35241 0.35882 0.35986 0.36023 0.36094 Eigenvalues --- 0.36177 0.36567 0.37198 0.38257 0.39570 Eigenvalues --- 0.42418 0.47942 0.53830 0.56906 0.64868 Eigenvalues --- 1.03241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-7.20397113D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50400 -0.64887 0.14487 Iteration 1 RMS(Cart)= 0.00290067 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53660 0.00036 -0.00030 0.00120 0.00089 2.53750 R2 2.04605 0.00011 0.00013 0.00036 0.00049 2.04655 R3 2.82222 -0.00030 -0.00135 -0.00030 -0.00164 2.82058 R4 2.80548 -0.00010 0.00080 -0.00118 -0.00038 2.80510 R5 2.51968 -0.00011 0.00053 -0.00089 -0.00036 2.51932 R6 2.88426 -0.00006 0.00001 -0.00005 -0.00004 2.88421 R7 2.03919 0.00010 0.00016 0.00032 0.00049 2.03968 R8 2.86365 -0.00053 -0.00132 -0.00048 -0.00181 2.86184 R9 3.21358 0.00063 0.00176 0.00044 0.00221 3.21579 R10 2.75335 -0.00093 -0.00143 -0.00057 -0.00200 2.75135 R11 3.54955 -0.00016 0.00040 0.00172 0.00213 3.55168 R12 2.72998 -0.00009 -0.00070 0.00076 0.00006 2.73004 R13 2.52299 0.00009 0.00062 -0.00055 0.00008 2.52306 R14 2.85510 -0.00046 -0.00052 -0.00095 -0.00147 2.85363 R15 2.04219 0.00002 0.00015 -0.00009 0.00006 2.04225 R16 2.04058 0.00002 0.00007 -0.00005 0.00002 2.04061 R17 2.04482 -0.00001 0.00007 -0.00013 -0.00006 2.04476 R18 2.04285 0.00001 0.00007 -0.00007 0.00000 2.04284 R19 2.09441 0.00011 0.00066 0.00001 0.00067 2.09508 R20 2.08748 0.00002 -0.00020 0.00006 -0.00014 2.08735 A1 2.18789 -0.00021 -0.00146 -0.00070 -0.00216 2.18573 A2 2.02547 0.00013 0.00038 0.00033 0.00071 2.02619 A3 2.06982 0.00008 0.00107 0.00037 0.00144 2.07126 A4 2.19273 -0.00016 -0.00008 -0.00078 -0.00085 2.19188 A5 1.95994 0.00018 -0.00024 0.00094 0.00071 1.96065 A6 2.13049 -0.00002 0.00031 -0.00015 0.00016 2.13065 A7 2.20165 -0.00020 -0.00144 -0.00085 -0.00229 2.19936 A8 2.00469 0.00013 0.00066 0.00068 0.00133 2.00602 A9 2.07635 0.00007 0.00077 0.00026 0.00104 2.07739 A10 1.93927 0.00016 0.00117 0.00159 0.00276 1.94203 A11 1.68974 0.00011 0.00020 0.00095 0.00115 1.69089 A12 1.87146 -0.00038 -0.00076 -0.00097 -0.00173 1.86973 A13 2.03515 -0.00008 -0.00027 -0.00026 -0.00053 2.03462 A14 2.18280 -0.00004 -0.00016 -0.00050 -0.00066 2.18214 A15 1.95931 0.00018 0.00045 0.00093 0.00138 1.96069 A16 2.14098 -0.00014 -0.00029 -0.00040 -0.00069 2.14029 A17 2.15361 0.00003 0.00012 0.00008 0.00020 2.15381 A18 2.15776 -0.00002 0.00012 -0.00020 -0.00008 2.15767 A19 1.97168 -0.00001 -0.00024 0.00014 -0.00011 1.97158 A20 2.15326 0.00001 0.00012 -0.00002 0.00010 2.15337 A21 2.15667 -0.00001 -0.00004 -0.00013 -0.00018 2.15649 A22 1.97319 0.00000 -0.00010 0.00020 0.00010 1.97328 A23 1.90091 -0.00026 0.00051 -0.00087 -0.00036 1.90055 A24 1.89361 -0.00018 -0.00106 -0.00125 -0.00230 1.89131 A25 1.99536 0.00012 0.00006 -0.00001 0.00005 1.99541 A26 1.86120 0.00010 0.00027 0.00060 0.00087 1.86207 A27 2.00179 0.00009 0.00059 -0.00002 0.00056 2.00236 A28 1.80096 0.00013 -0.00054 0.00165 0.00111 1.80207 A29 1.83216 -0.00007 -0.00165 -0.00086 -0.00251 1.82965 A30 1.92359 -0.00020 0.00076 -0.00074 0.00002 1.92362 A31 1.98741 0.00008 0.00229 0.00018 0.00245 1.98987 A32 1.81600 -0.00007 -0.00008 -0.00058 -0.00067 1.81533 A33 1.92480 -0.00008 -0.00309 -0.00021 -0.00329 1.92151 A34 1.96722 0.00030 0.00127 0.00193 0.00319 1.97040 D1 -0.00385 -0.00004 0.00014 0.00061 0.00076 -0.00309 D2 3.10327 0.00006 0.00022 0.00347 0.00369 3.10696 D3 3.13623 -0.00015 0.00064 -0.00213 -0.00148 3.13475 D4 -0.03983 -0.00004 0.00072 0.00073 0.00145 -0.03838 D5 1.06078 -0.00007 0.00029 -0.00108 -0.00078 1.06000 D6 -0.88501 0.00013 0.00089 0.00034 0.00123 -0.88378 D7 -3.11552 -0.00017 -0.00332 -0.00181 -0.00513 -3.12064 D8 -2.08222 -0.00017 0.00075 -0.00362 -0.00287 -2.08509 D9 2.25517 0.00003 0.00135 -0.00221 -0.00086 2.25432 D10 0.02467 -0.00027 -0.00286 -0.00436 -0.00722 0.01745 D11 0.00150 0.00003 0.00061 0.00159 0.00220 0.00370 D12 3.12925 0.00009 0.00085 0.00320 0.00405 3.13330 D13 -3.13181 -0.00005 0.00115 -0.00130 -0.00014 -3.13195 D14 -0.00405 0.00001 0.00139 0.00032 0.00171 -0.00235 D15 0.00138 -0.00003 -0.00109 0.00030 -0.00080 0.00058 D16 -3.12652 -0.00007 0.00063 -0.00392 -0.00329 -3.12982 D17 3.13392 0.00006 -0.00168 0.00345 0.00176 3.13568 D18 0.00602 0.00002 0.00004 -0.00077 -0.00073 0.00529 D19 -0.87740 0.00009 0.00040 0.00069 0.00110 -0.87630 D20 1.14209 -0.00003 0.00042 0.00027 0.00069 1.14279 D21 3.14108 0.00009 -0.00090 0.00149 0.00060 -3.14151 D22 2.27214 0.00002 0.00092 -0.00207 -0.00115 2.27099 D23 -1.99155 -0.00011 0.00094 -0.00249 -0.00155 -1.99310 D24 0.00744 0.00001 -0.00038 -0.00127 -0.00165 0.00579 D25 0.93140 -0.00017 -0.00135 -0.00162 -0.00296 0.92843 D26 -1.10886 0.00012 -0.00051 -0.00004 -0.00054 -1.10940 D27 -3.09063 -0.00016 -0.00032 -0.00242 -0.00274 -3.09337 D28 -2.24201 -0.00008 -0.00132 0.00100 -0.00032 -2.24233 D29 2.00092 0.00021 -0.00048 0.00258 0.00210 2.00302 D30 0.01915 -0.00006 -0.00030 0.00020 -0.00010 0.01905 D31 1.87227 -0.00017 0.00347 0.00215 0.00563 1.87790 D32 -0.07309 0.00016 0.00389 0.00234 0.00624 -0.06685 D33 -0.93310 0.00010 -0.00243 -0.00077 -0.00320 -0.93630 D34 1.08844 -0.00019 -0.00229 -0.00218 -0.00447 1.08397 D35 -3.08082 0.00009 -0.00244 -0.00034 -0.00278 -3.08360 D36 -2.93388 -0.00002 -0.00356 -0.00260 -0.00616 -2.94004 D37 -0.91234 -0.00030 -0.00343 -0.00401 -0.00743 -0.91977 D38 1.20159 -0.00003 -0.00357 -0.00217 -0.00575 1.19584 D39 -0.99164 0.00008 -0.00360 -0.00119 -0.00479 -0.99643 D40 1.05346 -0.00027 -0.00341 -0.00252 -0.00592 1.04754 D41 -3.11457 -0.00005 -0.00288 -0.00146 -0.00434 -3.11891 D42 0.00672 0.00004 0.00103 0.00042 0.00146 0.00818 D43 3.12973 0.00005 0.00037 0.00161 0.00198 3.13172 D44 -3.11965 -0.00003 0.00077 -0.00136 -0.00059 -3.12024 D45 0.00336 -0.00002 0.00011 -0.00017 -0.00006 0.00329 D46 0.87823 -0.00016 -0.00219 -0.00079 -0.00299 0.87524 D47 -1.07804 0.00003 -0.00058 0.00079 0.00021 -1.07783 D48 3.11981 0.00002 0.00252 0.00039 0.00292 3.12273 D49 -2.27682 -0.00010 -0.00196 0.00077 -0.00119 -2.27801 D50 2.05010 0.00010 -0.00035 0.00236 0.00201 2.05211 D51 -0.03524 0.00009 0.00275 0.00196 0.00472 -0.03052 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019255 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-1.058947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044586 -1.733316 1.132864 2 6 0 -0.923281 0.747690 0.054422 3 6 0 0.312619 -0.585879 1.731919 4 1 0 -0.124542 -2.695596 1.623252 5 1 0 0.563978 -0.465861 2.774711 6 16 0 1.237408 -1.039091 -1.119005 7 8 0 1.443146 0.337853 -0.140454 8 8 0 0.918525 -0.669402 -2.490658 9 6 0 -1.338690 -0.527810 -0.581156 10 6 0 -2.442465 -0.695268 -1.313450 11 1 0 -3.145024 0.099266 -1.520973 12 1 0 -2.718564 -1.632519 -1.773221 13 6 0 -1.590113 1.900253 -0.010895 14 1 0 -2.522458 2.019041 -0.547027 15 1 0 -1.251260 2.814014 0.456906 16 6 0 0.394256 0.615438 0.813417 17 1 0 0.735819 1.550276 1.301842 18 6 0 -0.354734 -1.644163 -0.324420 19 1 0 -0.664540 -2.602727 -0.777480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.844386 0.000000 3 C 1.342785 2.473833 0.000000 4 H 1.082985 3.867225 2.157272 0.000000 5 H 2.161586 3.329357 1.079353 2.602237 0.000000 6 S 2.682605 3.039423 3.031238 3.481220 3.992884 7 O 2.850338 2.409548 2.374269 3.843192 3.149140 8 O 3.897359 3.446423 4.266645 4.702947 5.281217 9 C 2.462887 1.484394 2.842623 3.321576 3.858216 10 C 3.579361 2.502223 4.108129 4.242440 5.079802 11 H 4.473693 2.799726 4.796460 5.178872 5.703418 12 H 3.950399 3.496957 4.750740 4.403988 5.728862 13 C 4.110919 1.333166 3.583105 5.093148 4.242429 14 H 4.800215 2.129657 4.474021 5.717335 5.170568 15 H 4.753019 2.130554 3.953562 5.743315 4.407368 16 C 2.410658 1.526260 1.514422 3.447888 2.246038 17 H 3.379283 2.225492 2.219735 4.344071 2.502734 18 C 1.492587 2.487514 2.407042 2.225292 3.440500 19 H 2.188524 3.461835 3.364461 2.462466 4.323600 6 7 8 9 10 6 S 0.000000 7 O 1.701724 0.000000 8 O 1.455950 2.610220 0.000000 9 C 2.680852 2.946558 2.959944 0.000000 10 C 3.701011 4.188225 3.561284 1.335146 0.000000 11 H 4.545673 4.797298 4.247773 2.130569 1.080712 12 H 4.053377 4.885501 3.830238 2.132006 1.079842 13 C 4.226408 3.414460 4.364128 2.506771 3.026529 14 H 4.880156 4.326397 4.779727 2.808723 2.821573 15 H 4.850091 3.707835 5.052751 3.500430 4.107090 16 C 2.680042 1.444677 3.583655 2.500990 3.780013 17 H 3.580071 2.012585 4.398114 3.488224 4.688678 18 C 1.879466 2.682276 2.695169 1.510075 2.497440 19 H 2.485760 3.673575 3.029657 2.190502 2.662082 11 12 13 14 15 11 H 0.000000 12 H 1.801271 0.000000 13 C 2.818092 4.106053 0.000000 14 H 2.240914 3.856929 1.082042 0.000000 15 H 3.855931 5.186338 1.081027 1.804385 0.000000 16 C 4.271103 4.629649 2.503589 3.511144 2.769217 17 H 5.013448 5.614174 2.693644 3.775503 2.501887 18 C 3.501001 2.772518 3.766609 4.262352 4.614063 19 H 3.742506 2.480285 4.660597 4.986552 5.586505 16 17 18 19 16 C 0.000000 17 H 1.108668 0.000000 18 C 2.638457 3.746795 0.000000 19 H 3.742805 4.850981 1.104576 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358492 0.988240 1.702575 2 6 0 -1.374558 0.195307 -0.408900 3 6 0 -0.127744 1.914131 0.860333 4 1 0 0.673607 1.174751 2.721777 5 1 0 -0.272340 2.960477 1.082265 6 16 0 1.627273 -0.268460 -0.299241 7 8 0 0.794643 0.971910 -1.114149 8 8 0 1.546171 -1.526295 -1.027982 9 6 0 -0.856978 -0.815448 0.547086 10 6 0 -1.455026 -1.973602 0.836281 11 1 0 -2.385211 -2.291335 0.387125 12 1 0 -1.053286 -2.697231 1.529841 13 6 0 -2.505103 0.094312 -1.108185 14 1 0 -3.171064 -0.756068 -1.043639 15 1 0 -2.846177 0.847348 -1.804766 16 6 0 -0.452779 1.405859 -0.528726 17 1 0 -0.808479 2.182619 -1.235314 18 6 0 0.456863 -0.400832 1.165344 19 1 0 0.841086 -1.137921 1.892778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3558044 1.1206209 0.9702390 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 352.8406044713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001529 -0.000025 -0.001876 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323556686106E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9991 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 0.000125863 0.000125216 0.000081730 2 6 0.000108741 -0.000280799 -0.000091786 3 6 0.000011210 -0.000063958 -0.000208846 4 1 -0.000122616 0.000009282 0.000057758 5 1 -0.000076922 -0.000005894 0.000047451 6 16 -0.000018917 -0.000011540 0.000036083 7 8 -0.000111064 0.000115749 0.000018751 8 8 -0.000057405 -0.000071726 0.000061915 9 6 0.000267280 0.000056663 0.000157635 10 6 -0.000172734 -0.000034550 -0.000032005 11 1 -0.000002920 -0.000006933 -0.000024097 12 1 0.000006194 -0.000015162 -0.000018283 13 6 -0.000197708 0.000119266 0.000158995 14 1 0.000012065 0.000035083 -0.000042229 15 1 0.000018828 0.000039894 -0.000035019 16 6 0.000432726 0.000184132 0.000124192 17 1 -0.000093752 -0.000093182 0.000023504 18 6 -0.000263447 -0.000043470 -0.000371424 19 1 0.000134580 -0.000058069 0.000055674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432726 RMS 0.000129648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247362 RMS 0.000062013 Search for a local minimum. Step number 15 out of a maximum of 114 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 10 11 12 13 14 15 DE= -1.42D-05 DEPred=-1.06D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 3.9907D+00 7.5705D-02 Trust test= 1.34D+00 RLast= 2.52D-02 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00986 0.01371 0.01470 0.01717 0.02001 Eigenvalues --- 0.02060 0.02740 0.02842 0.02870 0.02874 Eigenvalues --- 0.02973 0.03689 0.04316 0.05532 0.06069 Eigenvalues --- 0.07373 0.08303 0.10400 0.11911 0.12937 Eigenvalues --- 0.13723 0.15739 0.15984 0.16000 0.16002 Eigenvalues --- 0.16015 0.16050 0.18113 0.19328 0.21820 Eigenvalues --- 0.25068 0.25290 0.31327 0.31723 0.34535 Eigenvalues --- 0.35207 0.35932 0.35996 0.36057 0.36121 Eigenvalues --- 0.36184 0.36683 0.37275 0.38047 0.39061 Eigenvalues --- 0.42784 0.47867 0.54471 0.57007 0.65630 Eigenvalues --- 1.03745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.14355557D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24140 -0.10646 -0.29397 0.15902 Iteration 1 RMS(Cart)= 0.00176943 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53750 -0.00008 -0.00011 -0.00002 -0.00013 2.53737 R2 2.04655 0.00003 0.00013 0.00003 0.00016 2.04671 R3 2.82058 0.00007 -0.00031 0.00046 0.00015 2.82073 R4 2.80510 0.00001 0.00022 -0.00021 0.00001 2.80511 R5 2.51932 0.00025 0.00022 0.00010 0.00031 2.51963 R6 2.88421 0.00008 0.00013 0.00034 0.00047 2.88468 R7 2.03968 0.00003 0.00011 0.00007 0.00018 2.03986 R8 2.86184 -0.00005 -0.00036 0.00019 -0.00018 2.86167 R9 3.21579 0.00013 -0.00079 0.00174 0.00096 3.21675 R10 2.75135 -0.00006 -0.00036 0.00007 -0.00029 2.75106 R11 3.55168 -0.00009 0.00006 -0.00085 -0.00079 3.55088 R12 2.73004 -0.00008 -0.00012 -0.00079 -0.00091 2.72913 R13 2.52306 0.00019 0.00035 -0.00012 0.00023 2.52329 R14 2.85363 -0.00010 -0.00044 0.00012 -0.00031 2.85331 R15 2.04225 0.00000 0.00006 -0.00007 -0.00001 2.04224 R16 2.04061 0.00002 0.00006 -0.00001 0.00005 2.04065 R17 2.04476 0.00001 0.00003 -0.00002 0.00002 2.04478 R18 2.04284 0.00002 0.00005 0.00001 0.00006 2.04290 R19 2.09508 -0.00010 0.00010 -0.00032 -0.00022 2.09486 R20 2.08735 -0.00001 -0.00003 -0.00003 -0.00005 2.08729 A1 2.18573 -0.00004 -0.00082 0.00029 -0.00053 2.18521 A2 2.02619 0.00004 0.00035 -0.00012 0.00024 2.02643 A3 2.07126 0.00000 0.00045 -0.00017 0.00028 2.07154 A4 2.19188 0.00000 -0.00022 0.00002 -0.00020 2.19167 A5 1.96065 0.00005 0.00027 0.00011 0.00039 1.96104 A6 2.13065 -0.00005 -0.00004 -0.00014 -0.00018 2.13046 A7 2.19936 -0.00006 -0.00080 0.00009 -0.00071 2.19865 A8 2.00602 0.00007 0.00049 0.00011 0.00061 2.00662 A9 2.07739 -0.00001 0.00036 -0.00017 0.00019 2.07757 A10 1.94203 0.00006 0.00153 -0.00117 0.00036 1.94239 A11 1.69089 0.00007 0.00054 0.00024 0.00080 1.69169 A12 1.86973 -0.00015 -0.00130 0.00013 -0.00118 1.86855 A13 2.03462 -0.00004 0.00026 -0.00061 -0.00033 2.03429 A14 2.18214 0.00004 -0.00002 0.00008 0.00007 2.18221 A15 1.96069 0.00002 0.00035 -0.00003 0.00033 1.96102 A16 2.14029 -0.00007 -0.00032 -0.00006 -0.00038 2.13991 A17 2.15381 0.00003 0.00018 0.00004 0.00022 2.15403 A18 2.15767 -0.00002 -0.00007 -0.00010 -0.00017 2.15750 A19 1.97158 -0.00001 -0.00011 0.00006 -0.00005 1.97152 A20 2.15337 0.00002 0.00009 0.00005 0.00014 2.15351 A21 2.15649 0.00001 -0.00002 0.00001 -0.00001 2.15648 A22 1.97328 -0.00003 -0.00008 -0.00008 -0.00016 1.97312 A23 1.90055 -0.00014 -0.00083 -0.00075 -0.00158 1.89897 A24 1.89131 -0.00003 -0.00042 0.00028 -0.00013 1.89118 A25 1.99541 0.00004 0.00023 -0.00017 0.00007 1.99548 A26 1.86207 0.00007 0.00011 0.00093 0.00104 1.86311 A27 2.00236 0.00002 0.00023 -0.00032 -0.00009 2.00226 A28 1.80207 0.00005 0.00072 0.00024 0.00096 1.80302 A29 1.82965 -0.00001 -0.00013 0.00008 -0.00004 1.82961 A30 1.92362 -0.00009 -0.00085 -0.00037 -0.00121 1.92241 A31 1.98987 0.00000 0.00060 -0.00057 0.00003 1.98990 A32 1.81533 0.00000 -0.00025 0.00046 0.00020 1.81553 A33 1.92151 0.00001 -0.00132 0.00034 -0.00098 1.92053 A34 1.97040 0.00010 0.00169 0.00016 0.00186 1.97226 D1 -0.00309 -0.00002 0.00021 0.00038 0.00059 -0.00251 D2 3.10696 0.00001 0.00233 0.00141 0.00373 3.11069 D3 3.13475 -0.00005 -0.00161 -0.00023 -0.00184 3.13291 D4 -0.03838 -0.00002 0.00050 0.00080 0.00130 -0.03708 D5 1.06000 -0.00007 -0.00111 -0.00046 -0.00156 1.05844 D6 -0.88378 -0.00002 -0.00039 -0.00087 -0.00125 -0.88503 D7 -3.12064 -0.00007 -0.00249 -0.00031 -0.00279 -3.12343 D8 -2.08509 -0.00010 -0.00280 -0.00102 -0.00383 -2.08891 D9 2.25432 -0.00005 -0.00207 -0.00143 -0.00351 2.25080 D10 0.01745 -0.00010 -0.00418 -0.00087 -0.00505 0.01241 D11 0.00370 0.00002 0.00033 0.00144 0.00177 0.00547 D12 3.13330 0.00004 0.00156 0.00142 0.00299 3.13629 D13 -3.13195 0.00000 -0.00111 0.00141 0.00030 -3.13165 D14 -0.00235 0.00002 0.00012 0.00140 0.00152 -0.00083 D15 0.00058 -0.00005 -0.00127 -0.00107 -0.00233 -0.00175 D16 -3.12982 0.00003 -0.00070 0.00113 0.00043 -3.12939 D17 3.13568 -0.00003 0.00031 -0.00103 -0.00073 3.13496 D18 0.00529 0.00005 0.00087 0.00116 0.00203 0.00732 D19 -0.87630 -0.00001 0.00015 -0.00133 -0.00118 -0.87748 D20 1.14279 -0.00002 -0.00039 -0.00048 -0.00087 1.14192 D21 -3.14151 0.00004 0.00036 -0.00010 0.00027 -3.14124 D22 2.27099 -0.00003 -0.00123 -0.00136 -0.00259 2.26840 D23 -1.99310 -0.00004 -0.00177 -0.00050 -0.00228 -1.99538 D24 0.00579 0.00003 -0.00102 -0.00012 -0.00114 0.00465 D25 0.92843 -0.00001 -0.00047 0.00005 -0.00042 0.92802 D26 -1.10940 0.00006 0.00039 -0.00040 -0.00001 -1.10941 D27 -3.09337 -0.00006 -0.00068 -0.00111 -0.00179 -3.09516 D28 -2.24233 0.00002 0.00146 0.00101 0.00247 -2.23986 D29 2.00302 0.00009 0.00231 0.00056 0.00288 2.00590 D30 0.01905 -0.00003 0.00125 -0.00015 0.00110 0.02015 D31 1.87790 -0.00006 -0.00028 0.00186 0.00159 1.87949 D32 -0.06685 0.00007 0.00049 0.00194 0.00243 -0.06442 D33 -0.93630 0.00006 0.00044 -0.00101 -0.00058 -0.93688 D34 1.08397 -0.00005 -0.00066 -0.00120 -0.00185 1.08211 D35 -3.08360 0.00007 0.00052 -0.00056 -0.00004 -3.08365 D36 -2.94004 0.00001 -0.00108 0.00013 -0.00095 -2.94099 D37 -0.91977 -0.00010 -0.00218 -0.00006 -0.00223 -0.92200 D38 1.19584 0.00002 -0.00100 0.00057 -0.00042 1.19542 D39 -0.99643 0.00001 0.00004 -0.00140 -0.00136 -0.99779 D40 1.04754 -0.00013 -0.00109 -0.00164 -0.00273 1.04481 D41 -3.11891 -0.00004 -0.00042 -0.00147 -0.00189 -3.12079 D42 0.00818 0.00003 0.00117 0.00018 0.00134 0.00953 D43 3.13172 0.00000 0.00070 -0.00027 0.00043 3.13215 D44 -3.12024 0.00000 -0.00019 0.00020 0.00001 -3.12024 D45 0.00329 -0.00003 -0.00066 -0.00025 -0.00091 0.00238 D46 0.87524 -0.00003 -0.00011 -0.00043 -0.00053 0.87470 D47 -1.07783 0.00003 0.00052 -0.00059 -0.00008 -1.07791 D48 3.12273 -0.00003 0.00137 -0.00138 0.00000 3.12273 D49 -2.27801 0.00000 0.00109 -0.00044 0.00065 -2.27736 D50 2.05211 0.00005 0.00172 -0.00061 0.00111 2.05321 D51 -0.03052 -0.00001 0.00257 -0.00139 0.00119 -0.02933 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008549 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-2.321644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045341 -1.732418 1.132342 2 6 0 -0.922527 0.747668 0.054352 3 6 0 0.313227 -0.585122 1.730697 4 1 0 -0.129066 -2.693607 1.624430 5 1 0 0.562395 -0.465095 2.774114 6 16 0 1.238010 -1.039910 -1.118881 7 8 0 1.443656 0.338960 -0.142144 8 8 0 0.918878 -0.672897 -2.491033 9 6 0 -1.337767 -0.527592 -0.581827 10 6 0 -2.441994 -0.695141 -1.313641 11 1 0 -3.144573 0.099316 -1.521369 12 1 0 -2.717952 -1.632434 -1.773466 13 6 0 -1.591143 1.899534 -0.008361 14 1 0 -2.523709 2.018290 -0.544133 15 1 0 -1.252355 2.813378 0.459399 16 6 0 0.395925 0.616147 0.812383 17 1 0 0.736921 1.550818 1.301264 18 6 0 -0.354407 -1.644296 -0.325317 19 1 0 -0.662684 -2.603397 -0.778214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842947 0.000000 3 C 1.342716 2.472560 0.000000 4 H 1.083072 3.864854 2.156994 0.000000 5 H 2.161219 3.327596 1.079449 2.601184 0.000000 6 S 2.682268 3.039709 3.030206 3.482724 3.992778 7 O 2.851672 2.409248 2.374727 3.845868 3.150823 8 O 3.896299 3.447864 4.265855 4.703030 5.281291 9 C 2.461777 1.484398 2.841981 3.319661 3.857054 10 C 3.578089 2.502376 4.107474 4.239783 5.078289 11 H 4.472435 2.800133 4.795912 5.175882 5.701872 12 H 3.949249 3.497050 4.750165 4.401604 5.727464 13 C 4.108745 1.333332 3.581126 5.089265 4.239264 14 H 4.797987 2.129893 4.472226 5.713050 5.167397 15 H 4.751210 2.130729 3.951841 5.739857 4.404498 16 C 2.410985 1.526507 1.514328 3.448117 2.246150 17 H 3.379365 2.225670 2.219498 4.343905 2.502729 18 C 1.492667 2.487651 2.407234 2.225611 3.440569 19 H 2.188593 3.462705 3.364590 2.462840 4.323446 6 7 8 9 10 6 S 0.000000 7 O 1.702230 0.000000 8 O 1.455796 2.610848 0.000000 9 C 2.680583 2.946277 2.959498 0.000000 10 C 3.701246 4.188084 3.561209 1.335268 0.000000 11 H 4.546082 4.797034 4.248317 2.130798 1.080708 12 H 4.053295 4.885345 3.829119 2.132039 1.079866 13 C 4.228202 3.415157 4.368211 2.506792 3.026556 14 H 4.881951 4.326861 4.783755 2.808806 2.821618 15 H 4.851877 3.708514 5.057016 3.500504 4.107142 16 C 2.679816 1.444193 3.584365 2.501529 3.780639 17 H 3.580512 2.012834 4.399947 3.488574 4.689089 18 C 1.879047 2.683260 2.693547 1.509909 2.497139 19 H 2.484589 3.674060 3.026866 2.191637 2.663469 11 12 13 14 15 11 H 0.000000 12 H 1.801255 0.000000 13 C 2.818355 4.106105 0.000000 14 H 2.241188 3.857043 1.082051 0.000000 15 H 3.856172 5.186416 1.081058 1.804323 0.000000 16 C 4.271842 4.630223 2.503825 3.511466 2.769340 17 H 5.013991 5.614554 2.693808 3.775675 2.502002 18 C 3.500822 2.771935 3.766791 4.262428 4.614428 19 H 3.743890 2.481416 4.661663 4.987805 5.587562 16 17 18 19 16 C 0.000000 17 H 1.108554 0.000000 18 C 2.639501 3.747735 0.000000 19 H 3.743810 4.851868 1.104547 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354047 0.984880 1.704306 2 6 0 -1.374743 0.193147 -0.409173 3 6 0 -0.132890 1.911375 0.863244 4 1 0 0.664297 1.169972 2.725349 5 1 0 -0.282125 2.956439 1.088591 6 16 0 1.628462 -0.263371 -0.298768 7 8 0 0.792369 0.975503 -1.113463 8 8 0 1.552126 -1.520901 -1.028243 9 6 0 -0.854755 -0.818825 0.544223 10 6 0 -1.450420 -1.978923 0.831097 11 1 0 -2.379575 -2.298202 0.380916 12 1 0 -1.046932 -2.703074 1.523133 13 6 0 -2.506573 0.092194 -1.106699 14 1 0 -3.170667 -0.759792 -1.044001 15 1 0 -2.849403 0.845871 -1.801772 16 6 0 -0.455372 1.405999 -0.527364 17 1 0 -0.813289 2.183545 -1.231786 18 6 0 0.457610 -0.402813 1.164270 19 1 0 0.844921 -1.139849 1.890075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565530 1.1203740 0.9699331 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 352.8407473464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000986 0.000233 -0.001243 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323584450809E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9991 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 0.000046297 -0.000000768 0.000134508 2 6 -0.000049556 -0.000026684 -0.000061445 3 6 -0.000036702 -0.000075985 0.000006190 4 1 -0.000036245 0.000001933 -0.000014650 5 1 -0.000006836 0.000013450 0.000005383 6 16 0.000087051 0.000051107 0.000111371 7 8 -0.000013781 -0.000022051 -0.000088643 8 8 -0.000011997 0.000020849 -0.000109391 9 6 -0.000006415 0.000024001 0.000038002 10 6 -0.000031203 0.000011840 -0.000032465 11 1 0.000002554 -0.000009487 0.000005228 12 1 0.000004302 -0.000009222 -0.000003300 13 6 0.000022920 0.000010691 -0.000009355 14 1 -0.000007423 -0.000001914 0.000021146 15 1 -0.000010688 -0.000003209 0.000010938 16 6 0.000147887 0.000098123 0.000055156 17 1 -0.000043560 -0.000052786 -0.000005991 18 6 -0.000051296 -0.000025347 -0.000114623 19 1 -0.000005309 -0.000004541 0.000051940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147887 RMS 0.000050291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110993 RMS 0.000024315 Search for a local minimum. Step number 16 out of a maximum of 114 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 10 11 12 13 14 15 16 DE= -2.78D-06 DEPred=-2.32D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 3.9907D+00 4.2190D-02 Trust test= 1.20D+00 RLast= 1.41D-02 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00942 0.01256 0.01459 0.01669 0.01980 Eigenvalues --- 0.02055 0.02737 0.02844 0.02872 0.02875 Eigenvalues --- 0.03101 0.03552 0.04306 0.05342 0.06049 Eigenvalues --- 0.06989 0.08290 0.10204 0.11707 0.12938 Eigenvalues --- 0.13769 0.15951 0.15989 0.16000 0.16003 Eigenvalues --- 0.16037 0.16052 0.18122 0.19572 0.21848 Eigenvalues --- 0.25074 0.25244 0.31241 0.31637 0.34597 Eigenvalues --- 0.35267 0.35939 0.35992 0.36062 0.36101 Eigenvalues --- 0.36250 0.36633 0.37184 0.38159 0.39242 Eigenvalues --- 0.42800 0.48970 0.54808 0.57112 0.66358 Eigenvalues --- 1.03982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.36619509D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14469 -0.08960 -0.13327 0.09288 -0.01471 Iteration 1 RMS(Cart)= 0.00079529 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53737 -0.00003 0.00006 -0.00020 -0.00014 2.53723 R2 2.04671 -0.00001 0.00003 -0.00004 -0.00001 2.04670 R3 2.82073 0.00009 0.00017 0.00009 0.00026 2.82099 R4 2.80511 -0.00001 -0.00014 0.00013 -0.00001 2.80509 R5 2.51963 0.00000 -0.00005 0.00009 0.00004 2.51967 R6 2.88468 0.00006 0.00007 0.00015 0.00022 2.88490 R7 2.03986 0.00001 0.00002 0.00000 0.00002 2.03989 R8 2.86167 0.00006 0.00011 0.00001 0.00012 2.86179 R9 3.21675 -0.00004 -0.00013 0.00017 0.00004 3.21679 R10 2.75106 0.00011 0.00010 0.00003 0.00013 2.75119 R11 3.55088 0.00008 -0.00010 0.00030 0.00020 3.55109 R12 2.72913 0.00003 -0.00002 0.00003 0.00001 2.72914 R13 2.52329 0.00004 -0.00005 0.00015 0.00010 2.52339 R14 2.85331 0.00002 -0.00004 0.00004 0.00000 2.85331 R15 2.04224 -0.00001 -0.00002 -0.00001 -0.00003 2.04221 R16 2.04065 0.00001 0.00000 0.00003 0.00003 2.04068 R17 2.04478 0.00000 -0.00001 0.00000 -0.00001 2.04477 R18 2.04290 0.00000 0.00000 0.00000 0.00000 2.04291 R19 2.09486 -0.00006 -0.00011 -0.00012 -0.00023 2.09464 R20 2.08729 -0.00002 0.00002 -0.00007 -0.00005 2.08724 A1 2.18521 0.00003 0.00004 0.00011 0.00015 2.18535 A2 2.02643 -0.00001 0.00002 0.00001 0.00003 2.02645 A3 2.07154 -0.00002 -0.00006 -0.00012 -0.00018 2.07136 A4 2.19167 0.00002 -0.00006 0.00012 0.00005 2.19173 A5 1.96104 0.00001 0.00014 0.00001 0.00015 1.96119 A6 2.13046 -0.00003 -0.00008 -0.00012 -0.00020 2.13026 A7 2.19865 0.00001 0.00000 0.00002 0.00002 2.19867 A8 2.00662 0.00001 0.00006 0.00008 0.00014 2.00676 A9 2.07757 -0.00001 -0.00004 -0.00010 -0.00014 2.07744 A10 1.94239 0.00001 0.00006 0.00001 0.00007 1.94246 A11 1.69169 0.00000 0.00016 -0.00002 0.00014 1.69183 A12 1.86855 0.00000 -0.00019 0.00007 -0.00012 1.86842 A13 2.03429 0.00001 -0.00001 -0.00003 -0.00003 2.03426 A14 2.18221 0.00002 0.00001 0.00010 0.00011 2.18232 A15 1.96102 -0.00001 0.00005 -0.00006 -0.00001 1.96100 A16 2.13991 -0.00001 -0.00005 -0.00004 -0.00010 2.13981 A17 2.15403 0.00001 0.00003 0.00004 0.00007 2.15410 A18 2.15750 -0.00001 -0.00005 -0.00003 -0.00009 2.15741 A19 1.97152 0.00000 0.00002 -0.00001 0.00002 1.97154 A20 2.15351 0.00000 0.00001 0.00003 0.00004 2.15355 A21 2.15648 0.00000 0.00000 0.00002 0.00002 2.15650 A22 1.97312 0.00000 -0.00001 -0.00004 -0.00005 1.97307 A23 1.89897 -0.00003 -0.00038 -0.00007 -0.00046 1.89851 A24 1.89118 -0.00001 0.00005 -0.00009 -0.00005 1.89113 A25 1.99548 0.00000 0.00002 -0.00006 -0.00004 1.99544 A26 1.86311 0.00003 0.00015 0.00021 0.00036 1.86347 A27 2.00226 -0.00001 -0.00008 -0.00005 -0.00013 2.00213 A28 1.80302 0.00001 0.00032 0.00009 0.00041 1.80344 A29 1.82961 0.00001 0.00017 -0.00009 0.00008 1.82969 A30 1.92241 0.00000 -0.00036 0.00011 -0.00024 1.92216 A31 1.98990 -0.00003 -0.00025 -0.00016 -0.00041 1.98948 A32 1.81553 0.00000 0.00000 -0.00001 -0.00001 1.81552 A33 1.92053 0.00002 0.00018 0.00016 0.00033 1.92086 A34 1.97226 0.00000 0.00029 0.00000 0.00029 1.97255 D1 -0.00251 0.00000 0.00010 0.00026 0.00037 -0.00214 D2 3.11069 0.00000 0.00080 0.00031 0.00111 3.11180 D3 3.13291 -0.00001 -0.00054 0.00015 -0.00039 3.13251 D4 -0.03708 -0.00001 0.00015 0.00019 0.00035 -0.03673 D5 1.05844 -0.00002 -0.00038 -0.00008 -0.00046 1.05798 D6 -0.88503 -0.00002 -0.00031 -0.00007 -0.00038 -0.88542 D7 -3.12343 0.00000 -0.00019 -0.00004 -0.00023 -3.12366 D8 -2.08891 -0.00003 -0.00098 -0.00018 -0.00116 -2.09008 D9 2.25080 -0.00003 -0.00091 -0.00018 -0.00109 2.24971 D10 0.01241 -0.00001 -0.00079 -0.00015 -0.00094 0.01147 D11 0.00547 0.00001 0.00026 0.00105 0.00131 0.00678 D12 3.13629 0.00002 0.00055 0.00083 0.00138 3.13767 D13 -3.13165 0.00000 -0.00023 0.00073 0.00049 -3.13115 D14 -0.00083 0.00001 0.00006 0.00051 0.00056 -0.00027 D15 -0.00175 0.00001 -0.00026 0.00041 0.00015 -0.00160 D16 -3.12939 -0.00002 -0.00022 -0.00059 -0.00081 -3.13020 D17 3.13496 0.00002 0.00027 0.00077 0.00104 3.13599 D18 0.00732 -0.00001 0.00032 -0.00024 0.00008 0.00740 D19 -0.87748 -0.00002 -0.00019 -0.00028 -0.00047 -0.87795 D20 1.14192 0.00000 -0.00020 -0.00012 -0.00032 1.14160 D21 -3.14124 0.00001 0.00024 -0.00010 0.00014 -3.14110 D22 2.26840 -0.00003 -0.00066 -0.00059 -0.00125 2.26715 D23 -1.99538 -0.00001 -0.00067 -0.00043 -0.00110 -1.99648 D24 0.00465 0.00000 -0.00023 -0.00041 -0.00064 0.00401 D25 0.92802 0.00001 0.00002 -0.00010 -0.00007 0.92794 D26 -1.10941 0.00002 0.00009 -0.00006 0.00003 -1.10939 D27 -3.09516 -0.00002 -0.00036 -0.00028 -0.00064 -3.09579 D28 -2.23986 0.00001 0.00067 -0.00005 0.00062 -2.23924 D29 2.00590 0.00002 0.00073 -0.00002 0.00071 2.00661 D30 0.02015 -0.00002 0.00029 -0.00023 0.00005 0.02021 D31 1.87949 0.00003 -0.00016 0.00073 0.00056 1.88005 D32 -0.06442 0.00002 -0.00004 0.00065 0.00061 -0.06381 D33 -0.93688 0.00000 0.00024 -0.00035 -0.00011 -0.93699 D34 1.08211 0.00000 -0.00009 -0.00026 -0.00035 1.08176 D35 -3.08365 0.00002 0.00034 -0.00018 0.00015 -3.08349 D36 -2.94099 -0.00001 0.00016 -0.00037 -0.00021 -2.94120 D37 -0.92200 -0.00001 -0.00017 -0.00029 -0.00045 -0.92246 D38 1.19542 0.00000 0.00026 -0.00021 0.00006 1.19548 D39 -0.99779 0.00000 0.00024 -0.00056 -0.00032 -0.99811 D40 1.04481 -0.00002 -0.00011 -0.00058 -0.00069 1.04412 D41 -3.12079 -0.00001 0.00003 -0.00049 -0.00047 -3.12126 D42 0.00953 0.00000 0.00015 -0.00023 -0.00008 0.00945 D43 3.13215 0.00000 0.00012 -0.00020 -0.00007 3.13207 D44 -3.12024 -0.00001 -0.00017 0.00001 -0.00015 -3.12039 D45 0.00238 0.00000 -0.00020 0.00005 -0.00015 0.00223 D46 0.87470 0.00001 0.00018 -0.00038 -0.00020 0.87450 D47 -1.07791 0.00000 0.00013 -0.00032 -0.00019 -1.07810 D48 3.12273 -0.00002 -0.00023 -0.00050 -0.00074 3.12200 D49 -2.27736 0.00001 0.00046 -0.00059 -0.00014 -2.27750 D50 2.05321 0.00001 0.00041 -0.00053 -0.00012 2.05309 D51 -0.02933 -0.00002 0.00005 -0.00072 -0.00067 -0.03000 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003703 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-2.378506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045611 -1.732040 1.132448 2 6 0 -0.922233 0.747686 0.054089 3 6 0 0.313417 -0.584763 1.730403 4 1 0 -0.130625 -2.692929 1.624887 5 1 0 0.562114 -0.464380 2.773905 6 16 0 1.238288 -1.040289 -1.119016 7 8 0 1.443981 0.339071 -0.142945 8 8 0 0.919256 -0.674022 -2.491462 9 6 0 -1.337525 -0.527509 -0.582170 10 6 0 -2.441671 -0.695066 -1.314203 11 1 0 -3.144259 0.099325 -1.522069 12 1 0 -2.717467 -1.632408 -1.774067 13 6 0 -1.591378 1.899329 -0.007496 14 1 0 -2.524585 2.017939 -0.542173 15 1 0 -1.252874 2.812950 0.460908 16 6 0 0.396527 0.616381 0.811857 17 1 0 0.737291 1.550971 1.300779 18 6 0 -0.354374 -1.644345 -0.325440 19 1 0 -0.662780 -2.603702 -0.777641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842598 0.000000 3 C 1.342645 2.472303 0.000000 4 H 1.083066 3.864179 2.157005 0.000000 5 H 2.161174 3.327129 1.079462 2.601261 0.000000 6 S 2.682537 3.039882 3.030195 3.483410 3.992959 7 O 2.852194 2.409306 2.375096 3.846770 3.151386 8 O 3.896549 3.448502 4.266047 4.703463 5.281628 9 C 2.461676 1.484391 2.841986 3.319149 3.856922 10 C 3.578061 2.502489 4.107591 4.239180 5.078245 11 H 4.472357 2.800366 4.796048 5.175134 5.701785 12 H 3.949249 3.497123 4.750277 4.401062 5.727477 13 C 4.108005 1.333353 3.580398 5.087957 4.238023 14 H 4.797083 2.129930 4.471344 5.711346 5.165848 15 H 4.750303 2.130760 3.950866 5.738379 4.402843 16 C 2.411087 1.526624 1.514391 3.448251 2.246129 17 H 3.379265 2.225651 2.219371 4.343848 2.502484 18 C 1.492803 2.487633 2.407311 2.225616 3.440669 19 H 2.188408 3.462787 3.364426 2.462375 4.323256 6 7 8 9 10 6 S 0.000000 7 O 1.702252 0.000000 8 O 1.455865 2.610982 0.000000 9 C 2.680664 2.946296 2.959717 0.000000 10 C 3.701267 4.188028 3.561209 1.335322 0.000000 11 H 4.546196 4.797021 4.248523 2.130873 1.080692 12 H 4.053109 4.885176 3.828696 2.132055 1.079883 13 C 4.228930 3.415576 4.369841 2.506838 3.026775 14 H 4.883106 4.327528 4.786065 2.808918 2.821932 15 H 4.852783 3.709143 5.059013 3.500549 4.107363 16 C 2.679811 1.444198 3.584732 2.501746 3.780925 17 H 3.580648 2.013070 4.400546 3.488616 4.689202 18 C 1.879153 2.683528 2.693569 1.509907 2.497117 19 H 2.484926 3.674398 3.027159 2.191818 2.663690 11 12 13 14 15 11 H 0.000000 12 H 1.801265 0.000000 13 C 2.818756 4.106338 0.000000 14 H 2.241712 3.857434 1.082045 0.000000 15 H 3.856591 5.186651 1.081060 1.804290 0.000000 16 C 4.272204 4.630444 2.503810 3.511504 2.769225 17 H 5.014198 5.614618 2.693629 3.775495 2.501745 18 C 3.500824 2.771800 3.766814 4.262524 4.614447 19 H 3.744098 2.481535 4.661835 4.988119 5.587695 16 17 18 19 16 C 0.000000 17 H 1.108434 0.000000 18 C 2.639730 3.747848 0.000000 19 H 3.744004 4.851942 1.104521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351952 0.984593 1.704766 2 6 0 -1.374800 0.191893 -0.409546 3 6 0 -0.135304 1.910828 0.863716 4 1 0 0.660501 1.169324 2.726385 5 1 0 -0.286289 2.955565 1.089469 6 16 0 1.629029 -0.261463 -0.298338 7 8 0 0.791749 0.976460 -1.113305 8 8 0 1.554743 -1.519094 -1.027987 9 6 0 -0.853992 -0.820064 0.543407 10 6 0 -1.448354 -1.981091 0.829478 11 1 0 -2.377008 -2.301279 0.378947 12 1 0 -1.044076 -2.705119 1.521208 13 6 0 -2.506989 0.090775 -1.106505 14 1 0 -3.170925 -0.761309 -1.043536 15 1 0 -2.850758 0.844810 -1.800727 16 6 0 -0.456491 1.405733 -0.527363 17 1 0 -0.815241 2.183154 -1.231310 18 6 0 0.457639 -0.402885 1.164216 19 1 0 0.845422 -1.139365 1.890294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566831 1.1202226 0.9697285 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 352.8324832348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000147 -0.000531 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587258113E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9991 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 0.000001729 -0.000038569 0.000037558 2 6 -0.000056053 0.000011663 -0.000024181 3 6 -0.000015726 0.000002928 0.000030593 4 1 -0.000003752 -0.000001488 -0.000012452 5 1 0.000006898 0.000007067 0.000001584 6 16 0.000024972 0.000035813 0.000067134 7 8 -0.000044615 -0.000025281 -0.000031698 8 8 0.000004296 0.000010974 -0.000043606 9 6 -0.000037445 0.000008426 -0.000016803 10 6 0.000027477 0.000018920 0.000006001 11 1 0.000007008 -0.000003402 0.000003957 12 1 0.000004421 -0.000001872 0.000001456 13 6 -0.000000247 -0.000028110 0.000032553 14 1 0.000007588 0.000000880 -0.000004723 15 1 0.000004195 -0.000000490 -0.000011561 16 6 0.000072591 -0.000002943 -0.000022604 17 1 -0.000002109 -0.000014130 -0.000012338 18 6 0.000000022 0.000005721 -0.000012587 19 1 -0.000001249 0.000013893 0.000011718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072591 RMS 0.000023720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054837 RMS 0.000012819 Search for a local minimum. Step number 17 out of a maximum of 114 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 10 11 12 13 14 15 16 17 DE= -2.81D-07 DEPred=-2.38D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.56D-03 DXMaxT set to 2.37D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00709 0.01301 0.01472 0.01678 0.01996 Eigenvalues --- 0.02081 0.02745 0.02830 0.02866 0.02885 Eigenvalues --- 0.03282 0.03399 0.04593 0.05658 0.06075 Eigenvalues --- 0.06826 0.08292 0.10349 0.11784 0.12931 Eigenvalues --- 0.13655 0.15695 0.15962 0.15997 0.16001 Eigenvalues --- 0.16006 0.16062 0.17955 0.19540 0.21889 Eigenvalues --- 0.24971 0.25199 0.31277 0.31663 0.34534 Eigenvalues --- 0.35145 0.35696 0.35994 0.36000 0.36092 Eigenvalues --- 0.36161 0.36927 0.37243 0.38235 0.40230 Eigenvalues --- 0.42199 0.47134 0.54880 0.57224 0.68539 Eigenvalues --- 1.02944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.37364564D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07356 -0.01303 -0.08422 0.01931 0.00438 Iteration 1 RMS(Cart)= 0.00050074 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53723 0.00001 -0.00004 0.00006 0.00002 2.53725 R2 2.04670 0.00000 0.00000 -0.00001 -0.00002 2.04668 R3 2.82099 0.00003 0.00008 0.00004 0.00012 2.82111 R4 2.80509 -0.00003 0.00000 -0.00009 -0.00009 2.80500 R5 2.51967 -0.00003 0.00003 -0.00007 -0.00004 2.51963 R6 2.88490 0.00003 0.00005 0.00006 0.00011 2.88501 R7 2.03989 0.00000 0.00000 0.00002 0.00001 2.03990 R8 2.86179 0.00002 0.00006 0.00001 0.00006 2.86185 R9 3.21679 -0.00005 -0.00003 0.00003 0.00001 3.21680 R10 2.75119 0.00004 0.00006 0.00001 0.00006 2.75125 R11 3.55109 0.00002 -0.00009 0.00007 -0.00002 3.55107 R12 2.72914 -0.00003 -0.00005 -0.00008 -0.00013 2.72901 R13 2.52339 -0.00004 0.00002 -0.00005 -0.00004 2.52335 R14 2.85331 0.00001 0.00002 -0.00001 0.00001 2.85332 R15 2.04221 -0.00001 -0.00001 -0.00002 -0.00003 2.04219 R16 2.04068 0.00000 0.00000 0.00000 0.00001 2.04069 R17 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04476 R18 2.04291 0.00000 0.00000 -0.00001 -0.00001 2.04290 R19 2.09464 -0.00002 -0.00005 -0.00004 -0.00010 2.09454 R20 2.08724 -0.00002 0.00000 -0.00005 -0.00005 2.08719 A1 2.18535 0.00002 0.00004 0.00010 0.00015 2.18550 A2 2.02645 -0.00002 0.00000 -0.00006 -0.00006 2.02639 A3 2.07136 0.00000 -0.00004 -0.00005 -0.00009 2.07127 A4 2.19173 0.00001 0.00001 0.00003 0.00005 2.19177 A5 1.96119 0.00000 0.00002 -0.00002 0.00001 1.96119 A6 2.13026 0.00000 -0.00003 -0.00002 -0.00005 2.13021 A7 2.19867 0.00001 0.00003 0.00005 0.00007 2.19874 A8 2.00676 -0.00001 0.00001 -0.00001 0.00000 2.00676 A9 2.07744 0.00000 -0.00003 -0.00003 -0.00007 2.07737 A10 1.94246 0.00000 -0.00004 0.00003 -0.00002 1.94244 A11 1.69183 -0.00001 0.00003 -0.00004 -0.00001 1.69182 A12 1.86842 0.00002 -0.00004 0.00005 0.00001 1.86843 A13 2.03426 0.00001 0.00000 0.00002 0.00002 2.03428 A14 2.18232 0.00000 0.00003 -0.00002 0.00001 2.18233 A15 1.96100 0.00000 -0.00002 0.00000 -0.00001 1.96099 A16 2.13981 0.00001 -0.00001 0.00001 0.00000 2.13982 A17 2.15410 0.00000 0.00001 -0.00001 0.00001 2.15410 A18 2.15741 0.00000 -0.00002 -0.00003 -0.00004 2.15737 A19 1.97154 0.00001 0.00000 0.00004 0.00004 1.97157 A20 2.15355 0.00000 0.00001 -0.00001 0.00000 2.15355 A21 2.15650 0.00000 0.00001 0.00000 0.00001 2.15651 A22 1.97307 0.00000 -0.00002 0.00000 -0.00001 1.97306 A23 1.89851 0.00000 -0.00013 -0.00008 -0.00022 1.89829 A24 1.89113 0.00000 0.00006 0.00001 0.00006 1.89119 A25 1.99544 0.00000 0.00000 -0.00003 -0.00003 1.99540 A26 1.86347 0.00001 0.00006 0.00016 0.00022 1.86369 A27 2.00213 -0.00001 -0.00003 0.00000 -0.00004 2.00210 A28 1.80344 0.00000 0.00007 -0.00002 0.00005 1.80349 A29 1.82969 0.00000 0.00009 -0.00003 0.00006 1.82975 A30 1.92216 0.00001 -0.00011 0.00012 0.00001 1.92217 A31 1.98948 -0.00001 -0.00011 -0.00003 -0.00014 1.98934 A32 1.81552 0.00000 0.00003 -0.00002 0.00001 1.81553 A33 1.92086 0.00001 0.00007 -0.00002 0.00005 1.92091 A34 1.97255 -0.00001 0.00005 -0.00002 0.00003 1.97259 D1 -0.00214 0.00000 0.00004 0.00015 0.00019 -0.00195 D2 3.11180 -0.00001 0.00023 0.00015 0.00038 3.11218 D3 3.13251 0.00000 -0.00013 0.00016 0.00004 3.13255 D4 -0.03673 0.00000 0.00006 0.00016 0.00023 -0.03650 D5 1.05798 -0.00001 -0.00012 -0.00003 -0.00015 1.05783 D6 -0.88542 -0.00001 -0.00015 -0.00004 -0.00019 -0.88561 D7 -3.12366 0.00000 -0.00004 -0.00009 -0.00013 -3.12379 D8 -2.09008 0.00000 -0.00028 -0.00001 -0.00029 -2.09037 D9 2.24971 0.00000 -0.00031 -0.00003 -0.00034 2.24938 D10 0.01147 0.00000 -0.00020 -0.00008 -0.00027 0.01119 D11 0.00678 0.00001 0.00014 0.00075 0.00090 0.00767 D12 3.13767 0.00000 0.00018 0.00059 0.00078 3.13844 D13 -3.13115 0.00001 0.00003 0.00076 0.00080 -3.13036 D14 -0.00027 0.00001 0.00007 0.00060 0.00068 0.00041 D15 -0.00160 0.00000 -0.00011 -0.00007 -0.00018 -0.00179 D16 -3.13020 0.00001 0.00004 0.00020 0.00024 -3.12996 D17 3.13599 -0.00001 0.00001 -0.00008 -0.00007 3.13592 D18 0.00740 0.00001 0.00016 0.00019 0.00035 0.00775 D19 -0.87795 -0.00002 -0.00014 -0.00045 -0.00059 -0.87854 D20 1.14160 0.00000 -0.00010 -0.00031 -0.00041 1.14119 D21 -3.14110 -0.00001 0.00002 -0.00035 -0.00033 -3.14143 D22 2.26715 -0.00001 -0.00024 -0.00044 -0.00069 2.26647 D23 -1.99648 0.00000 -0.00021 -0.00030 -0.00051 -1.99698 D24 0.00401 0.00000 -0.00008 -0.00034 -0.00042 0.00358 D25 0.92794 0.00001 0.00006 0.00000 0.00006 0.92801 D26 -1.10939 0.00000 0.00003 -0.00005 -0.00002 -1.10941 D27 -3.09579 0.00000 -0.00009 -0.00012 -0.00020 -3.09600 D28 -2.23924 0.00000 0.00023 0.00001 0.00024 -2.23900 D29 2.00661 0.00000 0.00020 -0.00004 0.00016 2.00677 D30 0.02021 0.00000 0.00009 -0.00011 -0.00002 0.02018 D31 1.88005 0.00002 -0.00005 0.00054 0.00049 1.88054 D32 -0.06381 0.00001 -0.00001 0.00050 0.00049 -0.06332 D33 -0.93699 -0.00001 0.00007 -0.00034 -0.00026 -0.93726 D34 1.08176 0.00000 0.00000 -0.00023 -0.00023 1.08153 D35 -3.08349 0.00000 0.00012 -0.00027 -0.00016 -3.08365 D36 -2.94120 -0.00001 0.00012 -0.00036 -0.00025 -2.94145 D37 -0.92246 0.00000 0.00004 -0.00025 -0.00021 -0.92267 D38 1.19548 0.00000 0.00016 -0.00030 -0.00014 1.19534 D39 -0.99811 -0.00001 0.00006 -0.00038 -0.00031 -0.99842 D40 1.04412 0.00000 -0.00003 -0.00039 -0.00042 1.04370 D41 -3.12126 0.00000 -0.00001 -0.00033 -0.00033 -3.12160 D42 0.00945 0.00000 0.00004 -0.00014 -0.00010 0.00935 D43 3.13207 0.00000 -0.00003 -0.00008 -0.00011 3.13196 D44 -3.12039 0.00000 -0.00001 0.00004 0.00003 -3.12036 D45 0.00223 0.00000 -0.00007 0.00010 0.00002 0.00225 D46 0.87450 0.00001 0.00006 -0.00038 -0.00032 0.87418 D47 -1.07810 0.00000 -0.00001 -0.00038 -0.00039 -1.07849 D48 3.12200 0.00000 -0.00014 -0.00033 -0.00048 3.12152 D49 -2.27750 0.00000 0.00009 -0.00053 -0.00044 -2.27794 D50 2.05309 0.00000 0.00003 -0.00054 -0.00051 2.05258 D51 -0.03000 0.00000 -0.00011 -0.00049 -0.00060 -0.03059 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001946 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-5.884303D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045722 -1.731879 1.132643 2 6 0 -0.922318 0.747632 0.054198 3 6 0 0.313608 -0.584553 1.730344 4 1 0 -0.131173 -2.692665 1.625189 5 1 0 0.562369 -0.463926 2.773810 6 16 0 1.238273 -1.040625 -1.119031 7 8 0 1.443908 0.339107 -0.143464 8 8 0 0.919337 -0.674842 -2.491664 9 6 0 -1.337485 -0.527454 -0.582253 10 6 0 -2.441350 -0.694878 -1.314701 11 1 0 -3.143827 0.099550 -1.522730 12 1 0 -2.716969 -1.632176 -1.774772 13 6 0 -1.591760 1.899110 -0.006748 14 1 0 -2.525123 2.017703 -0.541143 15 1 0 -1.253192 2.812719 0.461622 16 6 0 0.396755 0.616447 0.811556 17 1 0 0.737557 1.551049 1.300313 18 6 0 -0.354439 -1.644348 -0.325328 19 1 0 -0.662955 -2.603772 -0.777248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842435 0.000000 3 C 1.342654 2.472184 0.000000 4 H 1.083058 3.863879 2.157087 0.000000 5 H 2.161228 3.326929 1.079470 2.601463 0.000000 6 S 2.682631 3.040144 3.030172 3.483585 3.992948 7 O 2.852442 2.409354 2.375264 3.847162 3.151580 8 O 3.896700 3.449136 4.266194 4.703580 5.281773 9 C 2.461739 1.484344 2.842089 3.319055 3.857024 10 C 3.578253 2.502435 4.107830 4.239225 5.078542 11 H 4.472515 2.800324 4.796284 5.175127 5.702074 12 H 3.949501 3.497055 4.750552 4.401217 5.727867 13 C 4.107618 1.333331 3.580014 5.087331 4.237419 14 H 4.796703 2.129906 4.470994 5.710654 5.165269 15 H 4.749908 2.130741 3.950440 5.737776 4.402145 16 C 2.411123 1.526680 1.514426 3.448323 2.246124 17 H 3.379239 2.225638 2.219337 4.343886 2.502401 18 C 1.492866 2.487587 2.407330 2.225609 3.440725 19 H 2.188346 3.462727 3.364362 2.462194 4.323236 6 7 8 9 10 6 S 0.000000 7 O 1.702256 0.000000 8 O 1.455899 2.610999 0.000000 9 C 2.680672 2.946117 2.959868 0.000000 10 C 3.701007 4.187619 3.560880 1.335302 0.000000 11 H 4.545962 4.796569 4.248272 2.130846 1.080678 12 H 4.052637 4.884672 3.827942 2.132016 1.079888 13 C 4.229456 3.415784 4.371000 2.506805 3.026767 14 H 4.883695 4.327706 4.787341 2.808914 2.821969 15 H 4.853259 3.709344 5.060125 3.500505 4.107345 16 C 2.679776 1.444129 3.584938 2.501759 3.780924 17 H 3.580602 2.013014 4.400764 3.488556 4.689130 18 C 1.879143 2.683508 2.693596 1.509914 2.497108 19 H 2.484937 3.674382 3.027150 2.191828 2.663723 11 12 13 14 15 11 H 0.000000 12 H 1.801279 0.000000 13 C 2.818781 4.106335 0.000000 14 H 2.241790 3.857495 1.082039 0.000000 15 H 3.856610 5.186636 1.081055 1.804272 0.000000 16 C 4.272212 4.630407 2.503805 3.511508 2.769186 17 H 5.014137 5.614519 2.693562 3.775422 2.501659 18 C 3.500804 2.771747 3.766769 4.262518 4.614379 19 H 3.744118 2.481537 4.661791 4.988131 5.587625 16 17 18 19 16 C 0.000000 17 H 1.108382 0.000000 18 C 2.639695 3.747763 0.000000 19 H 3.743940 4.851827 1.104494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350996 0.984929 1.704768 2 6 0 -1.375076 0.191073 -0.409446 3 6 0 -0.136630 1.910808 0.863524 4 1 0 0.658996 1.169723 2.726531 5 1 0 -0.288406 2.955474 1.089116 6 16 0 1.629307 -0.260341 -0.298163 7 8 0 0.791051 0.976673 -1.113514 8 8 0 1.556271 -1.518196 -1.027620 9 6 0 -0.853458 -0.820680 0.543206 10 6 0 -1.446741 -1.982349 0.828812 11 1 0 -2.375064 -2.303234 0.378130 12 1 0 -1.041775 -2.706238 1.520292 13 6 0 -2.507531 0.089607 -1.105882 14 1 0 -3.171068 -0.762768 -1.042773 15 1 0 -2.851767 0.843451 -1.800074 16 6 0 -0.457314 1.405366 -0.527582 17 1 0 -0.816544 2.182463 -1.231560 18 6 0 0.457785 -0.402524 1.164197 19 1 0 0.845961 -1.138604 1.890429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568132 1.1201877 0.9695901 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 352.8306701335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000017 -0.000342 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588015426E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9991 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 0.000002501 -0.000006014 0.000007853 2 6 -0.000016382 0.000017995 -0.000004315 3 6 -0.000012734 -0.000009049 0.000016313 4 1 0.000007111 0.000002011 -0.000006355 5 1 0.000004764 0.000000390 -0.000003512 6 16 0.000009275 0.000033808 0.000038417 7 8 -0.000030202 -0.000030355 -0.000028943 8 8 0.000009615 0.000004328 -0.000011813 9 6 -0.000011442 -0.000013098 -0.000007557 10 6 0.000008342 0.000005163 -0.000007098 11 1 0.000001308 0.000001007 0.000000561 12 1 0.000000080 -0.000000853 0.000000229 13 6 0.000001764 0.000002073 0.000003424 14 1 -0.000001680 -0.000000571 0.000002176 15 1 -0.000001261 -0.000000614 -0.000000117 16 6 0.000020940 -0.000026891 -0.000016830 17 1 0.000009306 0.000007439 -0.000003858 18 6 0.000003666 0.000007130 0.000023576 19 1 -0.000004971 0.000006100 -0.000002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038417 RMS 0.000013119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051848 RMS 0.000007562 Search for a local minimum. Step number 18 out of a maximum of 114 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 10 11 12 13 14 15 16 17 18 DE= -7.57D-08 DEPred=-5.88D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.77D-03 DXMaxT set to 2.37D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00423 0.01296 0.01476 0.01744 0.02000 Eigenvalues --- 0.02059 0.02732 0.02828 0.02872 0.02894 Eigenvalues --- 0.03452 0.03920 0.04702 0.05544 0.06082 Eigenvalues --- 0.07017 0.08290 0.10295 0.11864 0.12688 Eigenvalues --- 0.13544 0.15496 0.15975 0.15998 0.16001 Eigenvalues --- 0.16013 0.16059 0.18123 0.19478 0.21972 Eigenvalues --- 0.24908 0.25221 0.31359 0.32532 0.33029 Eigenvalues --- 0.34792 0.35544 0.35977 0.36011 0.36092 Eigenvalues --- 0.36198 0.36573 0.37222 0.37895 0.39797 Eigenvalues --- 0.43307 0.46416 0.55921 0.57287 0.69926 Eigenvalues --- 1.03500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.47899117D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73065 -0.66471 -0.12917 0.07504 -0.01182 Iteration 1 RMS(Cart)= 0.00073462 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53725 -0.00001 0.00002 -0.00004 -0.00002 2.53723 R2 2.04668 -0.00001 -0.00002 -0.00001 -0.00003 2.04665 R3 2.82111 0.00000 0.00007 -0.00002 0.00006 2.82117 R4 2.80500 0.00000 -0.00007 0.00006 -0.00001 2.80499 R5 2.51963 0.00000 -0.00005 0.00005 0.00000 2.51963 R6 2.88501 0.00001 0.00006 0.00004 0.00010 2.88511 R7 2.03990 0.00000 0.00001 -0.00001 0.00000 2.03990 R8 2.86185 0.00001 0.00004 0.00000 0.00004 2.86189 R9 3.21680 -0.00005 -0.00003 -0.00004 -0.00007 3.21673 R10 2.75125 0.00001 0.00005 -0.00001 0.00004 2.75128 R11 3.55107 0.00001 0.00007 0.00000 0.00007 3.55113 R12 2.72901 -0.00002 -0.00004 -0.00007 -0.00010 2.72890 R13 2.52335 -0.00001 -0.00004 0.00003 -0.00001 2.52335 R14 2.85332 0.00000 0.00001 0.00000 0.00001 2.85334 R15 2.04219 0.00000 -0.00002 0.00000 -0.00002 2.04217 R16 2.04069 0.00000 0.00001 0.00001 0.00001 2.04070 R17 2.04476 0.00000 -0.00001 0.00001 0.00000 2.04475 R18 2.04290 0.00000 -0.00001 0.00000 -0.00001 2.04289 R19 2.09454 0.00001 -0.00006 0.00003 -0.00004 2.09450 R20 2.08719 0.00000 -0.00004 0.00000 -0.00004 2.08715 A1 2.18550 0.00001 0.00012 -0.00001 0.00012 2.18562 A2 2.02639 0.00000 -0.00005 0.00000 -0.00005 2.02635 A3 2.07127 0.00000 -0.00008 0.00001 -0.00007 2.07120 A4 2.19177 0.00001 0.00004 0.00005 0.00009 2.19186 A5 1.96119 -0.00001 0.00000 -0.00006 -0.00006 1.96113 A6 2.13021 0.00000 -0.00004 0.00001 -0.00003 2.13019 A7 2.19874 0.00000 0.00007 -0.00001 0.00006 2.19880 A8 2.00676 -0.00001 -0.00001 0.00000 -0.00002 2.00674 A9 2.07737 0.00000 -0.00006 0.00001 -0.00004 2.07733 A10 1.94244 0.00000 0.00000 0.00002 0.00002 1.94247 A11 1.69182 0.00000 -0.00004 -0.00002 -0.00006 1.69176 A12 1.86843 0.00002 0.00005 0.00002 0.00007 1.86851 A13 2.03428 0.00001 0.00003 0.00004 0.00007 2.03435 A14 2.18233 0.00000 0.00000 0.00000 0.00000 2.18233 A15 1.96099 0.00000 -0.00002 0.00001 -0.00001 1.96098 A16 2.13982 0.00001 0.00001 -0.00001 0.00001 2.13982 A17 2.15410 0.00000 0.00000 0.00000 -0.00001 2.15410 A18 2.15737 0.00000 -0.00003 0.00000 -0.00003 2.15735 A19 1.97157 0.00000 0.00003 0.00000 0.00003 1.97161 A20 2.15355 0.00000 0.00000 0.00001 0.00000 2.15355 A21 2.15651 0.00000 0.00001 0.00001 0.00002 2.15653 A22 1.97306 0.00000 0.00000 -0.00002 -0.00002 1.97304 A23 1.89829 0.00001 -0.00009 -0.00003 -0.00012 1.89817 A24 1.89119 0.00000 0.00003 0.00002 0.00004 1.89124 A25 1.99540 -0.00001 -0.00003 -0.00001 -0.00004 1.99536 A26 1.86369 0.00000 0.00013 0.00006 0.00019 1.86388 A27 2.00210 0.00000 -0.00002 0.00002 0.00000 2.00209 A28 1.80349 0.00000 0.00002 -0.00005 -0.00003 1.80345 A29 1.82975 0.00000 0.00002 -0.00007 -0.00005 1.82969 A30 1.92217 0.00001 0.00007 0.00011 0.00017 1.92234 A31 1.98934 0.00000 -0.00010 0.00004 -0.00007 1.98928 A32 1.81553 0.00000 -0.00001 -0.00002 -0.00003 1.81550 A33 1.92091 0.00000 0.00008 -0.00006 0.00003 1.92094 A34 1.97259 -0.00001 -0.00004 -0.00001 -0.00005 1.97254 D1 -0.00195 0.00000 0.00013 0.00000 0.00014 -0.00181 D2 3.11218 -0.00001 0.00016 -0.00003 0.00012 3.11230 D3 3.13255 0.00000 0.00010 0.00011 0.00021 3.13276 D4 -0.03650 0.00000 0.00012 0.00008 0.00020 -0.03631 D5 1.05783 0.00000 -0.00005 0.00002 -0.00003 1.05780 D6 -0.88561 0.00000 -0.00007 0.00003 -0.00005 -0.88566 D7 -3.12379 0.00000 0.00000 -0.00008 -0.00007 -3.12387 D8 -2.09037 0.00000 -0.00008 0.00012 0.00004 -2.09033 D9 2.24938 0.00000 -0.00011 0.00013 0.00003 2.24940 D10 0.01119 0.00000 -0.00003 0.00003 0.00000 0.01119 D11 0.00767 0.00001 0.00066 0.00069 0.00135 0.00902 D12 3.13844 0.00000 0.00052 0.00053 0.00105 3.13949 D13 -3.13036 0.00001 0.00059 0.00060 0.00120 -3.12916 D14 0.00041 0.00000 0.00046 0.00045 0.00090 0.00131 D15 -0.00179 0.00000 0.00001 0.00005 0.00006 -0.00172 D16 -3.12996 0.00000 0.00006 -0.00009 -0.00003 -3.12999 D17 3.13592 0.00000 0.00008 0.00014 0.00022 3.13615 D18 0.00775 0.00000 0.00012 0.00001 0.00013 0.00788 D19 -0.87854 -0.00001 -0.00037 -0.00031 -0.00069 -0.87923 D20 1.14119 0.00000 -0.00026 -0.00025 -0.00051 1.14069 D21 -3.14143 -0.00001 -0.00024 -0.00030 -0.00054 3.14122 D22 2.26647 0.00000 -0.00043 -0.00040 -0.00083 2.26564 D23 -1.99698 0.00000 -0.00032 -0.00033 -0.00065 -1.99763 D24 0.00358 -0.00001 -0.00030 -0.00039 -0.00068 0.00290 D25 0.92801 0.00001 0.00003 0.00004 0.00007 0.92808 D26 -1.10941 0.00000 -0.00002 0.00000 -0.00002 -1.10943 D27 -3.09600 0.00001 -0.00011 0.00001 -0.00010 -3.09609 D28 -2.23900 0.00000 0.00006 0.00000 0.00006 -2.23894 D29 2.00677 0.00000 0.00001 -0.00003 -0.00003 2.00674 D30 0.02018 0.00000 -0.00009 -0.00002 -0.00011 0.02008 D31 1.88054 0.00002 0.00036 0.00036 0.00072 1.88126 D32 -0.06332 0.00000 0.00032 0.00034 0.00066 -0.06266 D33 -0.93726 -0.00001 -0.00020 -0.00023 -0.00043 -0.93769 D34 1.08153 0.00000 -0.00013 -0.00015 -0.00028 1.08125 D35 -3.08365 0.00000 -0.00013 -0.00020 -0.00034 -3.08399 D36 -2.94145 -0.00001 -0.00021 -0.00025 -0.00046 -2.94190 D37 -0.92267 0.00001 -0.00013 -0.00017 -0.00030 -0.92297 D38 1.19534 0.00000 -0.00014 -0.00022 -0.00036 1.19498 D39 -0.99842 -0.00001 -0.00022 -0.00028 -0.00050 -0.99893 D40 1.04370 0.00000 -0.00025 -0.00028 -0.00053 1.04317 D41 -3.12160 0.00000 -0.00021 -0.00025 -0.00046 -3.12206 D42 0.00935 0.00000 -0.00015 -0.00002 -0.00016 0.00919 D43 3.13196 0.00000 -0.00009 -0.00010 -0.00019 3.13177 D44 -3.12036 0.00000 0.00001 0.00015 0.00016 -3.12019 D45 0.00225 0.00000 0.00006 0.00008 0.00014 0.00239 D46 0.87418 0.00000 -0.00025 -0.00033 -0.00058 0.87360 D47 -1.07849 0.00000 -0.00029 -0.00028 -0.00057 -1.07906 D48 3.12152 0.00000 -0.00036 -0.00020 -0.00056 3.12096 D49 -2.27794 0.00000 -0.00039 -0.00048 -0.00087 -2.27880 D50 2.05258 0.00000 -0.00043 -0.00044 -0.00086 2.05172 D51 -0.03059 0.00000 -0.00050 -0.00035 -0.00085 -0.03145 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-3.932077D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045799 -1.731668 1.132953 2 6 0 -0.922485 0.747633 0.054337 3 6 0 0.313880 -0.584281 1.730301 4 1 0 -0.131394 -2.692355 1.625633 5 1 0 0.562984 -0.463407 2.773657 6 16 0 1.238171 -1.041164 -1.118964 7 8 0 1.443702 0.339056 -0.144131 8 8 0 0.919468 -0.676136 -2.491873 9 6 0 -1.337501 -0.527381 -0.582339 10 6 0 -2.440901 -0.694587 -1.315530 11 1 0 -3.143124 0.099953 -1.523944 12 1 0 -2.716310 -1.631816 -1.775881 13 6 0 -1.592280 1.898947 -0.005842 14 1 0 -2.525969 2.017470 -0.539679 15 1 0 -1.253765 2.812473 0.462721 16 6 0 0.396940 0.616512 0.811199 17 1 0 0.737930 1.551178 1.299658 18 6 0 -0.354663 -1.644377 -0.325033 19 1 0 -0.663388 -2.603850 -0.776650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842345 0.000000 3 C 1.342643 2.472134 0.000000 4 H 1.083042 3.863717 2.157128 0.000000 5 H 2.161253 3.326850 1.079470 2.601601 0.000000 6 S 2.682631 3.040536 3.030077 3.483527 3.992766 7 O 2.852623 2.409391 2.375404 3.847395 3.151682 8 O 3.896825 3.450085 4.266371 4.703542 5.281868 9 C 2.461916 1.484336 2.842288 3.319179 3.857285 10 C 3.578704 2.502423 4.108293 4.239734 5.079195 11 H 4.472959 2.800304 4.796787 5.175649 5.702805 12 H 3.950052 3.497040 4.751073 4.401912 5.728634 13 C 4.107289 1.333331 3.579673 5.086841 4.236920 14 H 4.796350 2.129907 4.470644 5.710080 5.164743 15 H 4.749486 2.130749 3.949963 5.737178 4.401408 16 C 2.411119 1.526733 1.514448 3.448339 2.246116 17 H 3.379217 2.225643 2.219337 4.343911 2.502365 18 C 1.492896 2.487580 2.407312 2.225580 3.440733 19 H 2.188310 3.462673 3.364300 2.462076 4.323212 6 7 8 9 10 6 S 0.000000 7 O 1.702219 0.000000 8 O 1.455917 2.611001 0.000000 9 C 2.680677 2.945816 2.960128 0.000000 10 C 3.700585 4.186972 3.560365 1.335297 0.000000 11 H 4.545537 4.795835 4.247806 2.130831 1.080670 12 H 4.051955 4.883917 3.826859 2.132002 1.079894 13 C 4.230218 3.416075 4.372674 2.506856 3.026856 14 H 4.884625 4.328027 4.789322 2.809010 2.822133 15 H 4.854070 3.709770 5.061913 3.500541 4.107425 16 C 2.679755 1.444073 3.585283 2.501745 3.780913 17 H 3.580532 2.012928 4.401090 3.488515 4.689098 18 C 1.879179 2.683440 2.693713 1.509920 2.497113 19 H 2.484974 3.674317 3.027127 2.191782 2.663687 11 12 13 14 15 11 H 0.000000 12 H 1.801296 0.000000 13 C 2.818888 4.106430 0.000000 14 H 2.241992 3.857683 1.082037 0.000000 15 H 3.856719 5.186722 1.081052 1.804255 0.000000 16 C 4.272210 4.630366 2.503835 3.511545 2.769207 17 H 5.014117 5.614461 2.693539 3.775397 2.501635 18 C 3.500799 2.771731 3.766792 4.262600 4.614375 19 H 3.744074 2.481491 4.661777 4.988182 5.587588 16 17 18 19 16 C 0.000000 17 H 1.108363 0.000000 18 C 2.639612 3.747660 0.000000 19 H 3.743834 4.851701 1.104471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350128 0.985508 1.704613 2 6 0 -1.375557 0.190043 -0.409191 3 6 0 -0.138099 1.910870 0.863167 4 1 0 0.657948 1.170590 2.726362 5 1 0 -0.290555 2.955504 1.088451 6 16 0 1.629591 -0.258953 -0.298084 7 8 0 0.789988 0.976802 -1.113880 8 8 0 1.558166 -1.517133 -1.027177 9 6 0 -0.852757 -0.821423 0.543106 10 6 0 -1.444534 -1.984007 0.828092 11 1 0 -2.372413 -2.305865 0.377209 12 1 0 -1.038615 -2.707720 1.519209 13 6 0 -2.508456 0.088119 -1.104838 14 1 0 -3.171628 -0.764501 -1.041235 15 1 0 -2.853514 0.841827 -1.798764 16 6 0 -0.458473 1.404866 -0.527829 17 1 0 -0.818296 2.181527 -1.231954 18 6 0 0.458022 -0.401957 1.164205 19 1 0 0.846735 -1.137579 1.890579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569771 1.1201467 0.9693803 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 352.8272878325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000040 -0.000428 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588578363E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9991 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 -0.000001800 0.000002187 -0.000026166 2 6 0.000005417 0.000018825 0.000008684 3 6 0.000000370 0.000002916 0.000009521 4 1 0.000009093 -0.000000007 0.000002507 5 1 -0.000001112 -0.000002200 -0.000002881 6 16 -0.000008339 0.000020868 0.000014730 7 8 -0.000008851 -0.000025704 -0.000021049 8 8 0.000008533 -0.000000081 0.000012431 9 6 0.000010762 -0.000010554 -0.000000795 10 6 0.000003828 -0.000002315 -0.000006297 11 1 -0.000002081 0.000003159 -0.000001210 12 1 -0.000002639 0.000001083 0.000001262 13 6 -0.000000740 -0.000006959 0.000003270 14 1 -0.000000481 -0.000000941 -0.000000647 15 1 0.000000651 -0.000000869 -0.000000261 16 6 -0.000022151 -0.000022468 -0.000015152 17 1 0.000012685 0.000017035 0.000002970 18 6 0.000002880 0.000010122 0.000028227 19 1 -0.000006025 -0.000004098 -0.000009141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028227 RMS 0.000010753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033145 RMS 0.000005641 Search for a local minimum. Step number 19 out of a maximum of 114 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 10 11 12 13 14 15 16 17 18 19 DE= -5.63D-08 DEPred=-3.93D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.74D-03 DXMaxT set to 2.37D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00299 0.01259 0.01471 0.01700 0.01996 Eigenvalues --- 0.02060 0.02699 0.02837 0.02883 0.02897 Eigenvalues --- 0.03476 0.03627 0.04703 0.05461 0.06087 Eigenvalues --- 0.07031 0.08309 0.10280 0.11751 0.12972 Eigenvalues --- 0.13808 0.15756 0.15995 0.16001 0.16009 Eigenvalues --- 0.16052 0.16083 0.18242 0.19328 0.21736 Eigenvalues --- 0.25052 0.25382 0.30667 0.31635 0.33208 Eigenvalues --- 0.34843 0.35515 0.35969 0.35998 0.36095 Eigenvalues --- 0.36218 0.36374 0.37175 0.37773 0.39818 Eigenvalues --- 0.44126 0.48268 0.56557 0.57829 0.71858 Eigenvalues --- 1.04276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.74502 -0.96074 0.09883 0.12465 -0.00776 Iteration 1 RMS(Cart)= 0.00050936 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53723 0.00000 0.00000 0.00001 0.00001 2.53724 R2 2.04665 0.00000 -0.00002 0.00001 -0.00001 2.04665 R3 2.82117 -0.00002 -0.00001 -0.00002 -0.00003 2.82113 R4 2.80499 0.00000 0.00001 -0.00001 0.00001 2.80499 R5 2.51963 -0.00001 0.00001 -0.00003 -0.00003 2.51961 R6 2.88511 -0.00001 0.00003 -0.00004 -0.00001 2.88510 R7 2.03990 0.00000 0.00000 0.00000 -0.00001 2.03989 R8 2.86189 0.00000 0.00000 0.00000 0.00000 2.86189 R9 3.21673 -0.00003 -0.00005 -0.00007 -0.00012 3.21661 R10 2.75128 -0.00001 -0.00001 -0.00001 -0.00001 2.75127 R11 3.55113 -0.00001 0.00003 0.00005 0.00007 3.55121 R12 2.72890 0.00000 -0.00006 0.00005 -0.00001 2.72890 R13 2.52335 0.00000 -0.00001 0.00002 0.00001 2.52335 R14 2.85334 -0.00001 0.00000 -0.00002 -0.00002 2.85332 R15 2.04217 0.00000 0.00000 0.00001 0.00001 2.04218 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04071 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 -0.00001 2.04289 R19 2.09450 0.00002 0.00002 0.00003 0.00005 2.09455 R20 2.08715 0.00001 -0.00002 0.00003 0.00001 2.08716 A1 2.18562 -0.00001 0.00003 -0.00004 -0.00001 2.18561 A2 2.02635 0.00000 -0.00002 0.00002 0.00000 2.02634 A3 2.07120 0.00000 -0.00001 0.00002 0.00001 2.07121 A4 2.19186 0.00000 0.00005 -0.00002 0.00003 2.19189 A5 1.96113 -0.00001 -0.00006 0.00001 -0.00006 1.96107 A6 2.13019 0.00001 0.00001 0.00001 0.00003 2.13021 A7 2.19880 0.00000 0.00002 -0.00001 0.00001 2.19881 A8 2.00674 0.00000 -0.00003 0.00000 -0.00003 2.00671 A9 2.07733 0.00000 0.00000 0.00002 0.00001 2.07734 A10 1.94247 -0.00001 0.00001 0.00001 0.00002 1.94249 A11 1.69176 0.00000 -0.00005 0.00001 -0.00004 1.69172 A12 1.86851 0.00001 0.00006 0.00001 0.00007 1.86858 A13 2.03435 0.00000 0.00005 0.00003 0.00007 2.03442 A14 2.18233 0.00000 -0.00002 -0.00002 -0.00004 2.18229 A15 1.96098 0.00000 0.00000 0.00002 0.00003 1.96101 A16 2.13982 0.00000 0.00001 0.00000 0.00001 2.13983 A17 2.15410 0.00000 -0.00001 0.00000 -0.00001 2.15408 A18 2.15735 0.00000 0.00000 0.00001 0.00001 2.15736 A19 1.97161 0.00000 0.00001 -0.00001 0.00000 1.97161 A20 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A21 2.15653 0.00000 0.00001 -0.00001 0.00000 2.15653 A22 1.97304 0.00000 -0.00001 0.00001 0.00000 1.97304 A23 1.89817 0.00001 0.00000 -0.00003 -0.00003 1.89814 A24 1.89124 0.00000 0.00002 0.00001 0.00003 1.89127 A25 1.99536 0.00000 -0.00002 0.00001 0.00000 1.99536 A26 1.86388 -0.00001 0.00006 -0.00001 0.00005 1.86392 A27 2.00209 0.00000 0.00002 0.00001 0.00003 2.00212 A28 1.80345 0.00000 -0.00008 0.00001 -0.00007 1.80339 A29 1.82969 -0.00001 -0.00006 -0.00006 -0.00012 1.82957 A30 1.92234 0.00001 0.00015 0.00004 0.00018 1.92252 A31 1.98928 0.00000 0.00003 0.00001 0.00004 1.98932 A32 1.81550 0.00000 -0.00002 -0.00004 -0.00006 1.81545 A33 1.92094 0.00000 -0.00004 0.00004 0.00000 1.92094 A34 1.97254 0.00000 -0.00006 0.00000 -0.00006 1.97248 D1 -0.00181 0.00000 0.00002 -0.00006 -0.00003 -0.00185 D2 3.11230 0.00000 -0.00009 -0.00002 -0.00011 3.11220 D3 3.13276 0.00000 0.00018 -0.00005 0.00013 3.13289 D4 -0.03631 0.00000 0.00007 -0.00001 0.00006 -0.03625 D5 1.05780 0.00000 0.00005 0.00003 0.00008 1.05787 D6 -0.88566 0.00000 0.00004 0.00008 0.00013 -0.88553 D7 -3.12387 0.00000 -0.00002 0.00004 0.00002 -3.12384 D8 -2.09033 0.00000 0.00020 0.00003 0.00023 -2.09010 D9 2.24940 0.00001 0.00019 0.00009 0.00028 2.24968 D10 0.01119 0.00000 0.00013 0.00005 0.00018 0.01137 D11 0.00902 0.00000 0.00067 0.00025 0.00092 0.00994 D12 3.13949 0.00000 0.00048 0.00028 0.00075 3.14024 D13 -3.12916 0.00000 0.00067 0.00017 0.00083 -3.12833 D14 0.00131 0.00000 0.00047 0.00019 0.00066 0.00197 D15 -0.00172 0.00000 0.00005 -0.00008 -0.00002 -0.00175 D16 -3.12999 0.00000 0.00002 -0.00001 0.00002 -3.12997 D17 3.13615 0.00000 0.00006 0.00002 0.00008 3.13622 D18 0.00788 0.00000 0.00003 0.00009 0.00012 0.00800 D19 -0.87923 0.00000 -0.00034 -0.00012 -0.00046 -0.87969 D20 1.14069 0.00000 -0.00026 -0.00014 -0.00040 1.14028 D21 3.14122 -0.00001 -0.00035 -0.00012 -0.00047 3.14075 D22 2.26564 0.00000 -0.00034 -0.00020 -0.00055 2.26509 D23 -1.99763 0.00000 -0.00026 -0.00023 -0.00049 -1.99812 D24 0.00290 0.00000 -0.00035 -0.00020 -0.00055 0.00235 D25 0.92808 0.00000 0.00004 0.00002 0.00006 0.92814 D26 -1.10943 0.00000 -0.00001 0.00003 0.00001 -1.10941 D27 -3.09609 0.00001 0.00003 0.00002 0.00005 -3.09604 D28 -2.23894 0.00000 -0.00006 0.00005 -0.00001 -2.23895 D29 2.00674 0.00000 -0.00012 0.00006 -0.00005 2.00669 D30 0.02008 0.00000 -0.00007 0.00005 -0.00002 0.02006 D31 1.88126 0.00001 0.00038 0.00011 0.00048 1.88174 D32 -0.06266 0.00000 0.00033 0.00008 0.00042 -0.06225 D33 -0.93769 0.00000 -0.00026 -0.00006 -0.00032 -0.93801 D34 1.08125 0.00000 -0.00013 -0.00006 -0.00019 1.08106 D35 -3.08399 0.00000 -0.00024 -0.00006 -0.00029 -3.08428 D36 -2.94190 0.00000 -0.00027 -0.00008 -0.00035 -2.94225 D37 -0.92297 0.00000 -0.00014 -0.00007 -0.00022 -0.92318 D38 1.19498 0.00000 -0.00025 -0.00008 -0.00032 1.19466 D39 -0.99893 0.00000 -0.00028 -0.00004 -0.00032 -0.99924 D40 1.04317 0.00000 -0.00024 -0.00007 -0.00031 1.04286 D41 -3.12206 0.00000 -0.00023 -0.00006 -0.00029 -3.12235 D42 0.00919 0.00000 -0.00008 0.00001 -0.00008 0.00911 D43 3.13177 0.00000 -0.00010 0.00009 -0.00001 3.13176 D44 -3.12019 0.00000 0.00013 -0.00002 0.00011 -3.12008 D45 0.00239 0.00000 0.00011 0.00006 0.00017 0.00257 D46 0.87360 0.00000 -0.00034 -0.00018 -0.00052 0.87308 D47 -1.07906 0.00000 -0.00032 -0.00011 -0.00043 -1.07949 D48 3.12096 0.00000 -0.00023 -0.00013 -0.00036 3.12060 D49 -2.27880 0.00000 -0.00053 -0.00015 -0.00068 -2.27949 D50 2.05172 0.00000 -0.00051 -0.00008 -0.00059 2.05112 D51 -0.03145 0.00000 -0.00042 -0.00011 -0.00053 -0.03197 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-1.565337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3426 -DE/DX = 0.0 ! ! R2 R(1,4) 1.083 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4929 -DE/DX = 0.0 ! ! R4 R(2,9) 1.4843 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3333 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5267 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0795 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5144 -DE/DX = 0.0 ! ! R9 R(6,7) 1.7022 -DE/DX = 0.0 ! ! R10 R(6,8) 1.4559 -DE/DX = 0.0 ! ! R11 R(6,18) 1.8792 -DE/DX = 0.0 ! ! R12 R(7,16) 1.4441 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3353 -DE/DX = 0.0 ! ! R14 R(9,18) 1.5099 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.082 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0811 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1084 -DE/DX = 0.0 ! ! R20 R(18,19) 1.1045 -DE/DX = 0.0 ! ! A1 A(3,1,4) 125.2266 -DE/DX = 0.0 ! ! A2 A(3,1,18) 116.1011 -DE/DX = 0.0 ! ! A3 A(4,1,18) 118.6711 -DE/DX = 0.0 ! ! A4 A(9,2,13) 125.5844 -DE/DX = 0.0 ! ! A5 A(9,2,16) 112.3645 -DE/DX = 0.0 ! ! A6 A(13,2,16) 122.0507 -DE/DX = 0.0 ! ! A7 A(1,3,5) 125.982 -DE/DX = 0.0 ! ! A8 A(1,3,16) 114.9779 -DE/DX = 0.0 ! ! A9 A(5,3,16) 119.022 -DE/DX = 0.0 ! ! A10 A(7,6,8) 111.2951 -DE/DX = 0.0 ! ! A11 A(7,6,18) 96.9307 -DE/DX = 0.0 ! ! A12 A(8,6,18) 107.0577 -DE/DX = 0.0 ! ! A13 A(6,7,16) 116.5595 -DE/DX = 0.0 ! ! A14 A(2,9,10) 125.0381 -DE/DX = 0.0 ! ! A15 A(2,9,18) 112.3559 -DE/DX = 0.0 ! ! A16 A(10,9,18) 122.6028 -DE/DX = 0.0 ! ! A17 A(9,10,11) 123.4207 -DE/DX = 0.0 ! ! A18 A(9,10,12) 123.6068 -DE/DX = 0.0 ! ! A19 A(11,10,12) 112.9647 -DE/DX = 0.0 ! ! A20 A(2,13,14) 123.3894 -DE/DX = 0.0 ! ! A21 A(2,13,15) 123.5601 -DE/DX = 0.0 ! ! A22 A(14,13,15) 113.0467 -DE/DX = 0.0 ! ! A23 A(2,16,3) 108.7571 -DE/DX = 0.0 ! ! A24 A(2,16,7) 108.3599 -DE/DX = 0.0 ! ! A25 A(2,16,17) 114.326 -DE/DX = 0.0 ! ! A26 A(3,16,7) 106.7923 -DE/DX = 0.0 ! ! A27 A(3,16,17) 114.7115 -DE/DX = 0.0 ! ! A28 A(7,16,17) 103.3303 -DE/DX = 0.0 ! ! A29 A(1,18,6) 104.8337 -DE/DX = 0.0 ! ! A30 A(1,18,9) 110.1421 -DE/DX = 0.0 ! ! A31 A(1,18,19) 113.9771 -DE/DX = 0.0 ! ! A32 A(6,18,9) 104.0207 -DE/DX = 0.0 ! ! A33 A(6,18,19) 110.0617 -DE/DX = 0.0 ! ! A34 A(9,18,19) 113.0183 -DE/DX = 0.0 ! ! D1 D(4,1,3,5) -0.1039 -DE/DX = 0.0 ! ! D2 D(4,1,3,16) 178.3219 -DE/DX = 0.0 ! ! D3 D(18,1,3,5) 179.494 -DE/DX = 0.0 ! ! D4 D(18,1,3,16) -2.0802 -DE/DX = 0.0 ! ! D5 D(3,1,18,6) 60.6073 -DE/DX = 0.0 ! ! D6 D(3,1,18,9) -50.7443 -DE/DX = 0.0 ! ! D7 D(3,1,18,19) -178.9844 -DE/DX = 0.0 ! ! D8 D(4,1,18,6) -119.7671 -DE/DX = 0.0 ! ! D9 D(4,1,18,9) 128.8813 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) 0.6412 -DE/DX = 0.0 ! ! D11 D(13,2,9,10) 0.5169 -DE/DX = 0.0 ! ! D12 D(13,2,9,18) 179.8795 -DE/DX = 0.0 ! ! D13 D(16,2,9,10) -179.2876 -DE/DX = 0.0 ! ! D14 D(16,2,9,18) 0.0751 -DE/DX = 0.0 ! ! D15 D(9,2,13,14) -0.0987 -DE/DX = 0.0 ! ! D16 D(9,2,13,15) -179.3352 -DE/DX = 0.0 ! ! D17 D(16,2,13,14) 179.6879 -DE/DX = 0.0 ! ! D18 D(16,2,13,15) 0.4514 -DE/DX = 0.0 ! ! D19 D(9,2,16,3) -50.3763 -DE/DX = 0.0 ! ! D20 D(9,2,16,7) 65.3565 -DE/DX = 0.0 ! ! D21 D(9,2,16,17) 179.9786 -DE/DX = 0.0 ! ! D22 D(13,2,16,3) 129.8114 -DE/DX = 0.0 ! ! D23 D(13,2,16,7) -114.4559 -DE/DX = 0.0 ! ! D24 D(13,2,16,17) 0.1662 -DE/DX = 0.0 ! ! D25 D(1,3,16,2) 53.1749 -DE/DX = 0.0 ! ! D26 D(1,3,16,7) -63.5654 -DE/DX = 0.0 ! ! D27 D(1,3,16,17) -177.393 -DE/DX = 0.0 ! ! D28 D(5,3,16,2) -128.2818 -DE/DX = 0.0 ! ! D29 D(5,3,16,7) 114.9778 -DE/DX = 0.0 ! ! D30 D(5,3,16,17) 1.1503 -DE/DX = 0.0 ! ! D31 D(8,6,7,16) 107.7883 -DE/DX = 0.0 ! ! D32 D(18,6,7,16) -3.5903 -DE/DX = 0.0 ! ! D33 D(7,6,18,1) -53.7257 -DE/DX = 0.0 ! ! D34 D(7,6,18,9) 61.951 -DE/DX = 0.0 ! ! D35 D(7,6,18,19) -176.6994 -DE/DX = 0.0 ! ! D36 D(8,6,18,1) -168.5587 -DE/DX = 0.0 ! ! D37 D(8,6,18,9) -52.882 -DE/DX = 0.0 ! ! D38 D(8,6,18,19) 68.4676 -DE/DX = 0.0 ! ! D39 D(6,7,16,2) -57.2343 -DE/DX = 0.0 ! ! D40 D(6,7,16,3) 59.7692 -DE/DX = 0.0 ! ! D41 D(6,7,16,17) -178.8807 -DE/DX = 0.0 ! ! D42 D(2,9,10,11) 0.5263 -DE/DX = 0.0 ! ! D43 D(2,9,10,12) 179.4374 -DE/DX = 0.0 ! ! D44 D(18,9,10,11) -178.774 -DE/DX = 0.0 ! ! D45 D(18,9,10,12) 0.1371 -DE/DX = 0.0 ! ! D46 D(2,9,18,1) 50.0536 -DE/DX = 0.0 ! ! D47 D(2,9,18,6) -61.8258 -DE/DX = 0.0 ! ! D48 D(2,9,18,19) 178.8177 -DE/DX = 0.0 ! ! D49 D(10,9,18,1) -130.5659 -DE/DX = 0.0 ! ! D50 D(10,9,18,6) 117.5547 -DE/DX = 0.0 ! ! D51 D(10,9,18,19) -1.8017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045799 -1.731668 1.132953 2 6 0 -0.922485 0.747633 0.054337 3 6 0 0.313880 -0.584281 1.730301 4 1 0 -0.131394 -2.692355 1.625633 5 1 0 0.562984 -0.463407 2.773657 6 16 0 1.238171 -1.041164 -1.118964 7 8 0 1.443702 0.339056 -0.144131 8 8 0 0.919468 -0.676136 -2.491873 9 6 0 -1.337501 -0.527381 -0.582339 10 6 0 -2.440901 -0.694587 -1.315530 11 1 0 -3.143124 0.099953 -1.523944 12 1 0 -2.716310 -1.631816 -1.775881 13 6 0 -1.592280 1.898947 -0.005842 14 1 0 -2.525969 2.017470 -0.539679 15 1 0 -1.253765 2.812473 0.462721 16 6 0 0.396940 0.616512 0.811199 17 1 0 0.737930 1.551178 1.299658 18 6 0 -0.354663 -1.644377 -0.325033 19 1 0 -0.663388 -2.603850 -0.776650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842345 0.000000 3 C 1.342643 2.472134 0.000000 4 H 1.083042 3.863717 2.157128 0.000000 5 H 2.161253 3.326850 1.079470 2.601601 0.000000 6 S 2.682631 3.040536 3.030077 3.483527 3.992766 7 O 2.852623 2.409391 2.375404 3.847395 3.151682 8 O 3.896825 3.450085 4.266371 4.703542 5.281868 9 C 2.461916 1.484336 2.842288 3.319179 3.857285 10 C 3.578704 2.502423 4.108293 4.239734 5.079195 11 H 4.472959 2.800304 4.796787 5.175649 5.702805 12 H 3.950052 3.497040 4.751073 4.401912 5.728634 13 C 4.107289 1.333331 3.579673 5.086841 4.236920 14 H 4.796350 2.129907 4.470644 5.710080 5.164743 15 H 4.749486 2.130749 3.949963 5.737178 4.401408 16 C 2.411119 1.526733 1.514448 3.448339 2.246116 17 H 3.379217 2.225643 2.219337 4.343911 2.502365 18 C 1.492896 2.487580 2.407312 2.225580 3.440733 19 H 2.188310 3.462673 3.364300 2.462076 4.323212 6 7 8 9 10 6 S 0.000000 7 O 1.702219 0.000000 8 O 1.455917 2.611001 0.000000 9 C 2.680677 2.945816 2.960128 0.000000 10 C 3.700585 4.186972 3.560365 1.335297 0.000000 11 H 4.545537 4.795835 4.247806 2.130831 1.080670 12 H 4.051955 4.883917 3.826859 2.132002 1.079894 13 C 4.230218 3.416075 4.372674 2.506856 3.026856 14 H 4.884625 4.328027 4.789322 2.809010 2.822133 15 H 4.854070 3.709770 5.061913 3.500541 4.107425 16 C 2.679755 1.444073 3.585283 2.501745 3.780913 17 H 3.580532 2.012928 4.401090 3.488515 4.689098 18 C 1.879179 2.683440 2.693713 1.509920 2.497113 19 H 2.484974 3.674317 3.027127 2.191782 2.663687 11 12 13 14 15 11 H 0.000000 12 H 1.801296 0.000000 13 C 2.818888 4.106430 0.000000 14 H 2.241992 3.857683 1.082037 0.000000 15 H 3.856719 5.186722 1.081052 1.804255 0.000000 16 C 4.272210 4.630366 2.503835 3.511545 2.769207 17 H 5.014117 5.614461 2.693539 3.775397 2.501635 18 C 3.500799 2.771731 3.766792 4.262600 4.614375 19 H 3.744074 2.481491 4.661777 4.988182 5.587588 16 17 18 19 16 C 0.000000 17 H 1.108363 0.000000 18 C 2.639612 3.747660 0.000000 19 H 3.743834 4.851701 1.104471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350128 0.985508 1.704613 2 6 0 -1.375557 0.190043 -0.409191 3 6 0 -0.138099 1.910870 0.863167 4 1 0 0.657948 1.170590 2.726362 5 1 0 -0.290555 2.955504 1.088451 6 16 0 1.629591 -0.258953 -0.298084 7 8 0 0.789988 0.976802 -1.113880 8 8 0 1.558166 -1.517133 -1.027177 9 6 0 -0.852757 -0.821423 0.543106 10 6 0 -1.444534 -1.984007 0.828092 11 1 0 -2.372413 -2.305865 0.377209 12 1 0 -1.038615 -2.707720 1.519209 13 6 0 -2.508456 0.088119 -1.104838 14 1 0 -3.171628 -0.764501 -1.041235 15 1 0 -2.853514 0.841827 -1.798764 16 6 0 -0.458473 1.404866 -0.527829 17 1 0 -0.818296 2.181527 -1.231954 18 6 0 0.458022 -0.401957 1.164205 19 1 0 0.846735 -1.137579 1.890579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569771 1.1201467 0.9693803 ********************************************************************** 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 -- -1.17308 -1.11265 -1.03892 -1.01203 -0.98346 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52785 -0.51911 -0.50481 -0.49429 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45291 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00885 -0.00173 0.01788 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18334 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22816 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047209 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250165 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850329 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.835807 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822568 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572376 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.652737 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.912226 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360156 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837231 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839186 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311698 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839300 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843085 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.843440 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414633 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.821089 Mulliken charges: 1 1 C -0.095670 2 C -0.047209 3 C -0.250165 4 H 0.149671 5 H 0.164193 6 S 1.177432 7 O -0.572376 8 O -0.652737 9 C 0.087774 10 C -0.360156 11 H 0.162769 12 H 0.160814 13 C -0.311698 14 H 0.160700 15 H 0.156915 16 C 0.156560 17 H 0.148907 18 C -0.414633 19 H 0.178911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054000 2 C -0.047209 3 C -0.085971 6 S 1.177432 7 O -0.572376 8 O -0.652737 9 C 0.087774 10 C -0.036573 13 C 0.005916 16 C 0.305467 18 C -0.235722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7543 Y= 1.5140 Z= 3.5024 Tot= 3.8895 N-N= 3.528272878325D+02 E-N=-6.337267900165D+02 KE=-3.453663936392D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|WQT14|16-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.0457992615,-1.7316683577,1.1329528713|C,-0.9224 845608,0.747632674,0.0543371388|C,0.3138799229,-0.58428106,1.730300887 1|H,-0.1313942562,-2.6923549825,1.6256334063|H,0.5629841574,-0.4634072 102,2.7736567673|S,1.2381714374,-1.0411635096,-1.1189640119|O,1.443701 954,0.3390563509,-0.1441308816|O,0.9194675032,-0.676136361,-2.49187252 27|C,-1.3375014957,-0.5273805835,-0.5823391913|C,-2.4409012929,-0.6945 869798,-1.31553008|H,-3.1431242435,0.0999532572,-1.5239444006|H,-2.716 3102469,-1.6318164318,-1.7758806574|C,-1.5922803094,1.8989468259,-0.00 58418741|H,-2.5259686812,2.0174699402,-0.5396787367|H,-1.2537652368,2. 8124732689,0.4627210348|C,0.39693986,0.6165120011,0.8111989672|H,0.737 9300453,1.5511782768,1.2996580219|C,-0.354663299,-1.644376969,-0.32503 31281|H,-0.6633881064,-2.60384979,-0.7766500604||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0323589|RMSD=5.929e-009|RMSF=1.075e-005|Dipole=-0. 5318696,-0.841988,1.1618244|PG=C01 [X(C8H8O2S1)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:45:17 2017. 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0457992615,-1.7316683577,1.1329528713 C,0,-0.9224845608,0.747632674,0.0543371388 C,0,0.3138799229,-0.58428106,1.7303008871 H,0,-0.1313942562,-2.6923549825,1.6256334063 H,0,0.5629841574,-0.4634072102,2.7736567673 S,0,1.2381714374,-1.0411635096,-1.1189640119 O,0,1.443701954,0.3390563509,-0.1441308816 O,0,0.9194675032,-0.676136361,-2.4918725227 C,0,-1.3375014957,-0.5273805835,-0.5823391913 C,0,-2.4409012929,-0.6945869798,-1.31553008 H,0,-3.1431242435,0.0999532572,-1.5239444006 H,0,-2.7163102469,-1.6318164318,-1.7758806574 C,0,-1.5922803094,1.8989468259,-0.0058418741 H,0,-2.5259686812,2.0174699402,-0.5396787367 H,0,-1.2537652368,2.8124732689,0.4627210348 C,0,0.39693986,0.6165120011,0.8111989672 H,0,0.7379300453,1.5511782768,1.2996580219 C,0,-0.354663299,-1.644376969,-0.3250331281 H,0,-0.6633881064,-2.60384979,-0.7766500604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3426 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.4929 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.4843 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3333 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0795 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.7022 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.4559 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.8792 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.4441 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3353 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.5099 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.082 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1084 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 125.2266 calculate D2E/DX2 analytically ! ! A2 A(3,1,18) 116.1011 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 118.6711 calculate D2E/DX2 analytically ! ! A4 A(9,2,13) 125.5844 calculate D2E/DX2 analytically ! ! A5 A(9,2,16) 112.3645 calculate D2E/DX2 analytically ! ! A6 A(13,2,16) 122.0507 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 125.982 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 114.9779 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 119.022 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 111.2951 calculate D2E/DX2 analytically ! ! A11 A(7,6,18) 96.9307 calculate D2E/DX2 analytically ! ! A12 A(8,6,18) 107.0577 calculate D2E/DX2 analytically ! ! A13 A(6,7,16) 116.5595 calculate D2E/DX2 analytically ! ! A14 A(2,9,10) 125.0381 calculate D2E/DX2 analytically ! ! A15 A(2,9,18) 112.3559 calculate D2E/DX2 analytically ! ! A16 A(10,9,18) 122.6028 calculate D2E/DX2 analytically ! ! A17 A(9,10,11) 123.4207 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 123.6068 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 112.9647 calculate D2E/DX2 analytically ! ! A20 A(2,13,14) 123.3894 calculate D2E/DX2 analytically ! ! A21 A(2,13,15) 123.5601 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 113.0467 calculate D2E/DX2 analytically ! ! A23 A(2,16,3) 108.7571 calculate D2E/DX2 analytically ! ! A24 A(2,16,7) 108.3599 calculate D2E/DX2 analytically ! ! A25 A(2,16,17) 114.326 calculate D2E/DX2 analytically ! ! A26 A(3,16,7) 106.7923 calculate D2E/DX2 analytically ! ! A27 A(3,16,17) 114.7115 calculate D2E/DX2 analytically ! ! A28 A(7,16,17) 103.3303 calculate D2E/DX2 analytically ! ! A29 A(1,18,6) 104.8337 calculate D2E/DX2 analytically ! ! A30 A(1,18,9) 110.1421 calculate D2E/DX2 analytically ! ! A31 A(1,18,19) 113.9771 calculate D2E/DX2 analytically ! ! A32 A(6,18,9) 104.0207 calculate D2E/DX2 analytically ! ! A33 A(6,18,19) 110.0617 calculate D2E/DX2 analytically ! ! A34 A(9,18,19) 113.0183 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) -0.1039 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,16) 178.3219 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,5) 179.494 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,16) -2.0802 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,6) 60.6073 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,9) -50.7443 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,19) -178.9844 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,6) -119.7671 calculate D2E/DX2 analytically ! ! D9 D(4,1,18,9) 128.8813 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) 0.6412 calculate D2E/DX2 analytically ! ! D11 D(13,2,9,10) 0.5169 calculate D2E/DX2 analytically ! ! D12 D(13,2,9,18) 179.8795 calculate D2E/DX2 analytically ! ! D13 D(16,2,9,10) -179.2876 calculate D2E/DX2 analytically ! ! D14 D(16,2,9,18) 0.0751 calculate D2E/DX2 analytically ! ! D15 D(9,2,13,14) -0.0987 calculate D2E/DX2 analytically ! ! D16 D(9,2,13,15) -179.3352 calculate D2E/DX2 analytically ! ! D17 D(16,2,13,14) 179.6879 calculate D2E/DX2 analytically ! ! D18 D(16,2,13,15) 0.4514 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,3) -50.3763 calculate D2E/DX2 analytically ! ! D20 D(9,2,16,7) 65.3565 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,17) 179.9786 calculate D2E/DX2 analytically ! ! D22 D(13,2,16,3) 129.8114 calculate D2E/DX2 analytically ! ! D23 D(13,2,16,7) -114.4559 calculate D2E/DX2 analytically ! ! D24 D(13,2,16,17) 0.1662 calculate D2E/DX2 analytically ! ! D25 D(1,3,16,2) 53.1749 calculate D2E/DX2 analytically ! ! D26 D(1,3,16,7) -63.5654 calculate D2E/DX2 analytically ! ! D27 D(1,3,16,17) -177.393 calculate D2E/DX2 analytically ! ! D28 D(5,3,16,2) -128.2818 calculate D2E/DX2 analytically ! ! D29 D(5,3,16,7) 114.9778 calculate D2E/DX2 analytically ! ! D30 D(5,3,16,17) 1.1503 calculate D2E/DX2 analytically ! ! D31 D(8,6,7,16) 107.7883 calculate D2E/DX2 analytically ! ! D32 D(18,6,7,16) -3.5903 calculate D2E/DX2 analytically ! ! D33 D(7,6,18,1) -53.7257 calculate D2E/DX2 analytically ! ! D34 D(7,6,18,9) 61.951 calculate D2E/DX2 analytically ! ! D35 D(7,6,18,19) -176.6994 calculate D2E/DX2 analytically ! ! D36 D(8,6,18,1) -168.5587 calculate D2E/DX2 analytically ! ! D37 D(8,6,18,9) -52.882 calculate D2E/DX2 analytically ! ! D38 D(8,6,18,19) 68.4676 calculate D2E/DX2 analytically ! ! D39 D(6,7,16,2) -57.2343 calculate D2E/DX2 analytically ! ! D40 D(6,7,16,3) 59.7692 calculate D2E/DX2 analytically ! ! D41 D(6,7,16,17) -178.8807 calculate D2E/DX2 analytically ! ! D42 D(2,9,10,11) 0.5263 calculate D2E/DX2 analytically ! ! D43 D(2,9,10,12) 179.4374 calculate D2E/DX2 analytically ! ! D44 D(18,9,10,11) -178.774 calculate D2E/DX2 analytically ! ! D45 D(18,9,10,12) 0.1371 calculate D2E/DX2 analytically ! ! D46 D(2,9,18,1) 50.0536 calculate D2E/DX2 analytically ! ! D47 D(2,9,18,6) -61.8258 calculate D2E/DX2 analytically ! ! D48 D(2,9,18,19) 178.8177 calculate D2E/DX2 analytically ! ! D49 D(10,9,18,1) -130.5659 calculate D2E/DX2 analytically ! ! D50 D(10,9,18,6) 117.5547 calculate D2E/DX2 analytically ! ! D51 D(10,9,18,19) -1.8017 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 -0.045799 -1.731668 1.132953 2 6 0 -0.922485 0.747633 0.054337 3 6 0 0.313880 -0.584281 1.730301 4 1 0 -0.131394 -2.692355 1.625633 5 1 0 0.562984 -0.463407 2.773657 6 16 0 1.238171 -1.041164 -1.118964 7 8 0 1.443702 0.339056 -0.144131 8 8 0 0.919468 -0.676136 -2.491873 9 6 0 -1.337501 -0.527381 -0.582339 10 6 0 -2.440901 -0.694587 -1.315530 11 1 0 -3.143124 0.099953 -1.523944 12 1 0 -2.716310 -1.631816 -1.775881 13 6 0 -1.592280 1.898947 -0.005842 14 1 0 -2.525969 2.017470 -0.539679 15 1 0 -1.253765 2.812473 0.462721 16 6 0 0.396940 0.616512 0.811199 17 1 0 0.737930 1.551178 1.299658 18 6 0 -0.354663 -1.644377 -0.325033 19 1 0 -0.663388 -2.603850 -0.776650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842345 0.000000 3 C 1.342643 2.472134 0.000000 4 H 1.083042 3.863717 2.157128 0.000000 5 H 2.161253 3.326850 1.079470 2.601601 0.000000 6 S 2.682631 3.040536 3.030077 3.483527 3.992766 7 O 2.852623 2.409391 2.375404 3.847395 3.151682 8 O 3.896825 3.450085 4.266371 4.703542 5.281868 9 C 2.461916 1.484336 2.842288 3.319179 3.857285 10 C 3.578704 2.502423 4.108293 4.239734 5.079195 11 H 4.472959 2.800304 4.796787 5.175649 5.702805 12 H 3.950052 3.497040 4.751073 4.401912 5.728634 13 C 4.107289 1.333331 3.579673 5.086841 4.236920 14 H 4.796350 2.129907 4.470644 5.710080 5.164743 15 H 4.749486 2.130749 3.949963 5.737178 4.401408 16 C 2.411119 1.526733 1.514448 3.448339 2.246116 17 H 3.379217 2.225643 2.219337 4.343911 2.502365 18 C 1.492896 2.487580 2.407312 2.225580 3.440733 19 H 2.188310 3.462673 3.364300 2.462076 4.323212 6 7 8 9 10 6 S 0.000000 7 O 1.702219 0.000000 8 O 1.455917 2.611001 0.000000 9 C 2.680677 2.945816 2.960128 0.000000 10 C 3.700585 4.186972 3.560365 1.335297 0.000000 11 H 4.545537 4.795835 4.247806 2.130831 1.080670 12 H 4.051955 4.883917 3.826859 2.132002 1.079894 13 C 4.230218 3.416075 4.372674 2.506856 3.026856 14 H 4.884625 4.328027 4.789322 2.809010 2.822133 15 H 4.854070 3.709770 5.061913 3.500541 4.107425 16 C 2.679755 1.444073 3.585283 2.501745 3.780913 17 H 3.580532 2.012928 4.401090 3.488515 4.689098 18 C 1.879179 2.683440 2.693713 1.509920 2.497113 19 H 2.484974 3.674317 3.027127 2.191782 2.663687 11 12 13 14 15 11 H 0.000000 12 H 1.801296 0.000000 13 C 2.818888 4.106430 0.000000 14 H 2.241992 3.857683 1.082037 0.000000 15 H 3.856719 5.186722 1.081052 1.804255 0.000000 16 C 4.272210 4.630366 2.503835 3.511545 2.769207 17 H 5.014117 5.614461 2.693539 3.775397 2.501635 18 C 3.500799 2.771731 3.766792 4.262600 4.614375 19 H 3.744074 2.481491 4.661777 4.988182 5.587588 16 17 18 19 16 C 0.000000 17 H 1.108363 0.000000 18 C 2.639612 3.747660 0.000000 19 H 3.743834 4.851701 1.104471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350128 0.985508 1.704613 2 6 0 -1.375557 0.190043 -0.409191 3 6 0 -0.138099 1.910870 0.863167 4 1 0 0.657948 1.170590 2.726362 5 1 0 -0.290555 2.955504 1.088451 6 16 0 1.629591 -0.258953 -0.298084 7 8 0 0.789988 0.976802 -1.113880 8 8 0 1.558166 -1.517133 -1.027177 9 6 0 -0.852757 -0.821423 0.543106 10 6 0 -1.444534 -1.984007 0.828092 11 1 0 -2.372413 -2.305865 0.377209 12 1 0 -1.038615 -2.707720 1.519209 13 6 0 -2.508456 0.088119 -1.104838 14 1 0 -3.171628 -0.764501 -1.041235 15 1 0 -2.853514 0.841827 -1.798764 16 6 0 -0.458473 1.404866 -0.527829 17 1 0 -0.818296 2.181527 -1.231954 18 6 0 0.458022 -0.401957 1.164205 19 1 0 0.846735 -1.137579 1.890579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569771 1.1201467 0.9693803 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 352.8272878325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optmin_xylylene_exo.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) = -0.323588578426E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17308 -1.11265 -1.03892 -1.01203 -0.98346 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52785 -0.51911 -0.50481 -0.49429 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45291 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00885 -0.00173 0.01788 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18334 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22816 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047209 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250165 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850329 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.835807 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822568 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572376 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.652737 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.912226 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360156 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837231 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839186 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311698 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839300 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843085 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.843440 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414633 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.821089 Mulliken charges: 1 1 C -0.095670 2 C -0.047209 3 C -0.250165 4 H 0.149671 5 H 0.164193 6 S 1.177432 7 O -0.572376 8 O -0.652737 9 C 0.087774 10 C -0.360156 11 H 0.162769 12 H 0.160814 13 C -0.311698 14 H 0.160700 15 H 0.156915 16 C 0.156560 17 H 0.148907 18 C -0.414633 19 H 0.178911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054000 2 C -0.047209 3 C -0.085971 6 S 1.177432 7 O -0.572376 8 O -0.652737 9 C 0.087774 10 C -0.036573 13 C 0.005916 16 C 0.305467 18 C -0.235722 APT charges: 1 1 C -0.051675 2 C -0.046988 3 C -0.365457 4 H 0.173206 5 H 0.202667 6 S 1.409569 7 O -0.773030 8 O -0.714661 9 C 0.177850 10 C -0.468877 11 H 0.175475 12 H 0.205951 13 C -0.393214 14 H 0.170090 15 H 0.202092 16 C 0.368598 17 H 0.104660 18 C -0.547038 19 H 0.170789 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121532 2 C -0.046988 3 C -0.162790 6 S 1.409569 7 O -0.773030 8 O -0.714661 9 C 0.177850 10 C -0.087451 13 C -0.021033 16 C 0.473257 18 C -0.376249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7543 Y= 1.5140 Z= 3.5024 Tot= 3.8895 N-N= 3.528272878325D+02 E-N=-6.337267899574D+02 KE=-3.453663936459D+01 Exact polarizability: 89.132 -7.446 110.084 9.812 -12.805 79.856 Approx polarizability: 63.230 -7.782 92.963 9.989 -9.854 63.900 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 --- -0.2580 -0.0928 -0.0279 1.3549 1.7301 1.9584 Low frequencies --- 55.6970 111.1458 177.5580 Diagonal vibrational polarizability: 31.2314635 11.5876487 24.3945520 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 -- 55.6970 111.1458 177.5580 Red. masses -- 4.0848 6.3265 5.3457 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3178 4.3197 4.9750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.04 0.02 -0.13 -0.02 -0.16 0.00 -0.04 2 6 -0.06 0.04 0.03 -0.07 0.00 0.00 0.06 -0.07 -0.08 3 6 0.02 0.03 -0.08 0.04 -0.09 0.01 -0.16 -0.04 -0.08 4 1 -0.06 0.06 -0.03 0.04 -0.17 -0.02 -0.30 0.02 0.00 5 1 0.04 0.04 -0.11 0.07 -0.09 0.04 -0.31 -0.06 -0.10 6 16 0.02 0.00 0.05 0.05 0.07 0.00 0.09 -0.04 0.06 7 8 -0.02 -0.09 -0.05 -0.08 -0.07 -0.09 0.22 0.07 0.09 8 8 0.12 -0.05 0.12 0.41 0.07 -0.02 -0.09 0.12 -0.21 9 6 0.01 -0.01 -0.06 -0.10 -0.01 0.00 0.03 -0.05 -0.03 10 6 0.11 -0.10 -0.23 -0.27 0.12 0.18 -0.05 0.03 0.13 11 1 0.16 -0.14 -0.30 -0.37 0.24 0.31 -0.07 0.03 0.17 12 1 0.16 -0.15 -0.30 -0.33 0.13 0.22 -0.11 0.10 0.24 13 6 -0.19 0.16 0.23 -0.09 0.06 0.02 -0.11 0.06 0.18 14 1 -0.26 0.23 0.33 -0.12 0.09 0.02 -0.21 0.15 0.36 15 1 -0.24 0.21 0.30 -0.07 0.08 0.04 -0.16 0.08 0.23 16 6 0.01 -0.02 -0.06 -0.02 -0.03 0.00 0.08 -0.08 -0.13 17 1 0.04 -0.03 -0.10 -0.03 0.01 0.04 0.11 -0.14 -0.21 18 6 -0.04 0.02 0.00 -0.02 -0.11 -0.09 0.01 -0.01 -0.02 19 1 -0.07 0.04 0.04 -0.03 -0.16 -0.14 0.00 0.04 0.04 4 5 6 A A A Frequencies -- 226.4411 293.3216 302.7679 Red. masses -- 7.0771 6.4143 3.2802 Frc consts -- 0.2138 0.3252 0.1772 IR Inten -- 14.5657 5.2997 5.5117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.02 0.02 -0.12 0.01 0.13 0.06 -0.07 2 6 0.04 0.00 -0.08 0.10 -0.08 -0.04 -0.02 0.03 -0.01 3 6 -0.22 -0.06 0.10 0.20 -0.10 -0.07 -0.02 0.05 0.00 4 1 -0.21 -0.15 0.07 -0.03 -0.12 0.03 0.32 0.10 -0.13 5 1 -0.46 -0.13 0.23 0.40 -0.06 -0.11 -0.01 0.05 0.01 6 16 0.04 0.02 -0.19 0.02 0.19 0.03 0.01 -0.05 -0.01 7 8 0.07 0.15 0.07 0.04 0.08 -0.17 0.06 0.09 0.15 8 8 0.01 -0.27 0.31 -0.24 0.09 0.22 0.07 -0.05 -0.01 9 6 0.09 0.00 -0.11 0.03 -0.10 -0.04 0.00 0.05 0.00 10 6 0.01 0.09 0.09 -0.18 -0.01 -0.07 -0.13 0.08 -0.15 11 1 -0.05 0.11 0.21 -0.20 0.16 -0.16 -0.14 0.24 -0.26 12 1 0.02 0.13 0.13 -0.38 -0.08 -0.04 -0.28 -0.04 -0.20 13 6 -0.04 0.09 0.04 0.00 -0.12 0.12 -0.06 -0.22 0.09 14 1 -0.05 0.10 0.03 0.04 -0.15 0.26 0.10 -0.35 0.25 15 1 -0.10 0.15 0.14 -0.14 -0.16 0.15 -0.27 -0.37 0.03 16 6 -0.02 0.04 0.02 0.06 -0.05 -0.07 -0.05 0.03 0.01 17 1 0.01 0.07 0.04 -0.07 -0.02 0.03 -0.01 0.01 -0.03 18 6 0.11 0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 -0.01 19 1 0.17 -0.03 -0.20 0.05 -0.16 -0.08 -0.05 0.02 0.03 7 8 9 A A A Frequencies -- 345.4362 363.7238 392.4429 Red. masses -- 3.5138 6.8674 2.6570 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8941 35.0414 2.5014 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 -0.02 0.02 0.06 0.08 -0.05 2 6 -0.09 -0.08 -0.07 -0.11 0.06 -0.06 0.05 -0.11 0.10 3 6 0.02 -0.03 -0.05 -0.16 -0.11 0.10 -0.13 0.00 -0.02 4 1 0.60 0.06 -0.26 0.20 -0.02 -0.01 0.18 0.18 -0.10 5 1 0.13 -0.01 -0.07 -0.51 -0.18 0.21 -0.30 -0.02 -0.03 6 16 0.01 0.03 0.05 0.19 0.01 0.10 0.02 0.02 -0.03 7 8 0.04 0.10 0.13 -0.16 -0.26 -0.04 -0.02 -0.01 0.00 8 8 -0.04 0.02 0.07 -0.19 0.07 0.02 0.00 0.00 0.00 9 6 -0.07 -0.05 -0.05 0.11 0.13 -0.11 0.05 -0.08 0.13 10 6 0.05 -0.08 0.09 0.03 0.19 -0.07 -0.14 -0.04 -0.08 11 1 0.06 -0.24 0.19 -0.06 0.32 0.00 -0.13 0.20 -0.27 12 1 0.19 0.03 0.14 0.01 0.11 -0.15 -0.37 -0.22 -0.13 13 6 -0.09 0.10 -0.10 -0.10 -0.02 -0.08 0.10 0.12 0.00 14 1 -0.20 0.18 -0.20 0.00 -0.10 -0.14 -0.10 0.27 -0.14 15 1 0.02 0.21 -0.05 -0.17 -0.01 -0.03 0.35 0.25 0.01 16 6 -0.09 -0.06 -0.01 -0.05 -0.03 0.03 -0.03 -0.08 0.00 17 1 -0.09 -0.07 -0.02 0.11 0.05 0.03 -0.09 -0.14 -0.04 18 6 -0.04 -0.04 -0.06 0.17 0.01 -0.05 0.06 0.02 0.06 19 1 -0.11 -0.07 -0.04 0.03 -0.06 -0.04 0.13 0.10 0.09 10 11 12 A A A Frequencies -- 445.4230 470.6610 512.1944 Red. masses -- 3.3260 2.9831 3.6179 Frc consts -- 0.3888 0.3893 0.5592 IR Inten -- 12.2299 7.9553 10.0293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.02 -0.12 0.05 -0.02 0.00 0.05 0.22 2 6 -0.15 0.08 0.17 -0.01 -0.05 0.01 -0.08 -0.11 -0.12 3 6 0.03 0.03 -0.04 0.11 0.17 -0.02 0.08 -0.08 0.03 4 1 -0.24 -0.09 0.03 -0.20 -0.02 0.02 -0.02 0.13 0.20 5 1 0.10 0.04 -0.07 0.44 0.24 -0.13 0.24 -0.01 -0.19 6 16 0.13 0.03 -0.05 0.09 -0.01 -0.02 0.04 0.03 -0.10 7 8 0.06 0.00 0.05 -0.08 -0.06 0.11 0.05 -0.03 0.04 8 8 -0.05 -0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.03 9 6 -0.15 0.05 0.14 0.08 -0.13 -0.12 -0.02 0.09 0.05 10 6 -0.01 -0.07 -0.01 -0.06 -0.03 0.02 0.01 0.05 -0.03 11 1 -0.18 0.05 0.24 -0.09 0.04 0.03 0.27 -0.13 -0.45 12 1 0.28 -0.29 -0.42 -0.18 0.01 0.13 -0.24 0.22 0.28 13 6 -0.01 -0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 14 1 -0.12 0.06 0.09 0.18 -0.16 -0.40 -0.31 0.14 0.04 15 1 0.23 -0.23 -0.39 -0.19 0.26 0.36 -0.02 -0.01 -0.14 16 6 0.01 -0.04 0.00 -0.07 0.02 0.10 -0.01 -0.16 0.05 17 1 0.05 -0.09 -0.08 -0.07 -0.05 0.03 0.02 -0.10 0.08 18 6 -0.02 0.00 -0.09 -0.01 0.05 -0.05 -0.04 0.10 0.14 19 1 0.04 -0.02 -0.13 -0.01 0.11 0.02 -0.01 0.04 0.04 13 14 15 A A A Frequencies -- 562.0118 614.5720 618.2698 Red. masses -- 2.7365 1.8410 1.2962 Frc consts -- 0.5093 0.4097 0.2919 IR Inten -- 9.0258 6.2963 5.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 0.04 0.09 0.10 -0.02 0.00 -0.02 2 6 -0.05 -0.03 0.02 0.01 -0.07 -0.07 0.05 -0.03 -0.04 3 6 0.07 -0.08 -0.11 0.00 0.03 0.07 0.02 0.06 0.02 4 1 -0.24 0.02 0.04 0.12 0.05 0.08 -0.02 -0.05 -0.01 5 1 0.32 -0.02 -0.19 -0.08 0.04 -0.01 0.11 0.07 0.03 6 16 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.01 7 8 -0.02 0.05 0.09 0.03 0.02 -0.07 -0.06 -0.01 0.03 8 8 0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 9 6 0.15 0.05 0.00 0.00 -0.05 -0.06 0.03 -0.03 -0.05 10 6 0.06 0.12 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 11 1 -0.21 0.48 0.25 -0.38 0.27 0.52 0.02 -0.02 -0.04 12 1 0.16 -0.16 -0.39 0.28 -0.29 -0.45 -0.07 0.05 0.10 13 6 -0.03 0.02 -0.04 -0.04 -0.01 -0.01 0.01 0.00 0.01 14 1 -0.14 0.11 -0.10 -0.09 0.03 0.05 -0.34 0.32 0.54 15 1 0.12 0.07 -0.07 -0.03 -0.01 -0.01 0.34 -0.29 -0.47 16 6 -0.10 -0.04 -0.06 0.06 -0.06 0.05 -0.02 0.03 0.03 17 1 -0.13 -0.06 -0.07 0.01 -0.02 0.12 -0.05 0.04 0.05 18 6 0.14 -0.06 0.07 -0.04 0.10 -0.02 0.02 0.00 -0.04 19 1 0.14 -0.04 0.08 -0.05 0.10 0.00 0.01 0.02 -0.02 16 17 18 A A A Frequencies -- 630.3836 698.0114 751.3072 Red. masses -- 6.4501 3.5324 4.7999 Frc consts -- 1.5102 1.0140 1.5963 IR Inten -- 59.7692 47.3388 3.1208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.05 -0.04 -0.03 0.00 0.01 0.04 0.06 2 6 -0.09 -0.06 0.04 0.10 0.03 -0.09 -0.21 0.17 0.27 3 6 0.04 0.00 0.02 -0.06 -0.05 -0.03 -0.03 -0.05 -0.02 4 1 -0.25 -0.07 0.13 0.35 0.26 -0.16 0.25 0.22 -0.05 5 1 0.07 0.02 -0.01 0.27 0.01 -0.04 -0.13 -0.05 -0.06 6 16 0.12 -0.15 0.12 0.12 -0.01 -0.05 -0.01 0.01 -0.02 7 8 -0.10 0.37 -0.26 -0.09 0.04 -0.03 0.09 0.03 -0.07 8 8 0.00 -0.09 -0.03 -0.01 -0.03 -0.02 0.01 0.00 -0.01 9 6 0.00 0.02 0.07 -0.03 0.02 -0.01 0.18 -0.17 -0.28 10 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 11 1 0.16 -0.04 -0.33 -0.14 0.01 0.32 -0.03 -0.02 0.07 12 1 -0.24 0.05 0.17 0.28 -0.06 -0.20 -0.21 0.19 0.34 13 6 -0.06 -0.01 -0.04 0.05 0.03 0.03 -0.02 -0.01 -0.04 14 1 -0.11 0.03 -0.23 0.07 0.02 0.18 -0.02 -0.01 -0.02 15 1 0.05 0.10 0.01 -0.04 -0.03 0.02 0.20 -0.22 -0.37 16 6 -0.07 0.00 0.00 -0.09 0.11 -0.04 0.04 -0.02 -0.01 17 1 -0.47 0.05 0.25 -0.09 0.15 0.01 0.08 -0.05 -0.06 18 6 0.07 0.04 -0.06 -0.15 -0.10 0.28 -0.05 -0.01 0.15 19 1 0.04 0.06 0.01 -0.30 -0.07 0.34 -0.16 0.04 0.23 19 20 21 A A A Frequencies -- 821.3012 837.6023 864.4617 Red. masses -- 2.3199 3.9167 1.8653 Frc consts -- 0.9220 1.6190 0.8213 IR Inten -- 14.0246 3.1220 15.1199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.07 -0.13 -0.09 -0.18 -0.05 0.00 0.06 2 6 0.06 0.00 0.09 -0.05 -0.08 0.00 -0.03 0.06 -0.05 3 6 -0.09 -0.10 0.00 -0.09 0.20 0.12 -0.07 -0.03 0.03 4 1 0.52 0.03 -0.12 0.42 -0.13 -0.32 0.41 0.12 -0.10 5 1 0.51 0.06 -0.33 0.35 0.25 0.12 0.51 0.08 -0.08 6 16 0.00 -0.01 0.02 -0.02 0.01 0.00 -0.01 -0.01 0.01 7 8 0.00 0.00 0.00 0.11 -0.02 -0.12 0.03 -0.03 -0.02 8 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 6 -0.02 0.06 -0.05 0.06 0.08 0.05 0.02 -0.07 0.07 10 6 0.02 0.08 -0.04 0.08 0.10 0.00 0.00 -0.09 0.05 11 1 0.04 -0.03 0.01 0.08 0.24 -0.14 -0.02 0.13 -0.12 12 1 0.13 0.20 0.02 -0.02 0.01 -0.05 -0.27 -0.27 0.00 13 6 0.12 0.00 0.08 -0.07 -0.05 -0.02 -0.05 0.03 -0.06 14 1 0.12 0.00 0.01 -0.22 0.07 -0.18 0.06 -0.06 0.07 15 1 0.20 0.07 0.10 0.09 0.09 0.03 -0.24 -0.10 -0.09 16 6 -0.05 -0.10 0.00 0.08 -0.07 0.16 -0.01 0.11 -0.05 17 1 -0.12 -0.14 -0.01 0.05 -0.12 0.12 0.19 0.18 -0.05 18 6 -0.07 0.08 -0.14 -0.03 -0.14 0.06 0.09 0.04 -0.03 19 1 -0.06 -0.03 -0.23 -0.04 -0.08 0.12 0.33 0.07 -0.11 22 23 24 A A A Frequencies -- 932.0429 948.8225 966.8643 Red. masses -- 1.7884 1.5847 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2873 9.8300 3.2030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.03 -0.03 -0.01 -0.14 -0.02 0.05 2 6 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.02 0.00 0.06 -0.01 -0.03 0.12 0.04 -0.05 4 1 -0.18 0.05 0.01 0.12 -0.10 -0.05 0.63 0.19 -0.22 5 1 0.13 0.10 -0.26 -0.30 -0.08 0.03 -0.53 -0.09 0.12 6 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 7 8 -0.02 0.03 -0.01 -0.03 0.01 0.02 -0.03 0.02 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.02 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.01 10 6 -0.03 0.00 -0.02 0.11 0.00 0.08 -0.04 0.01 -0.03 11 1 -0.01 -0.18 0.08 0.05 0.52 -0.26 -0.01 -0.19 0.09 12 1 0.11 0.10 0.02 -0.37 -0.33 -0.06 0.14 0.13 0.02 13 6 0.03 0.12 -0.05 0.02 0.06 -0.02 -0.01 0.01 -0.01 14 1 0.41 -0.20 0.38 0.21 -0.09 0.19 0.02 -0.01 0.03 15 1 -0.47 -0.26 -0.15 -0.21 -0.13 -0.07 -0.06 -0.02 -0.01 16 6 0.02 -0.15 0.09 0.00 -0.05 0.01 0.02 -0.02 0.00 17 1 -0.11 -0.15 0.11 -0.09 -0.07 0.03 -0.05 -0.03 0.01 18 6 0.08 -0.05 0.03 -0.12 0.02 -0.05 0.06 -0.02 0.01 19 1 0.12 0.01 0.05 -0.26 -0.02 0.01 0.26 0.00 -0.09 25 26 27 A A A Frequencies -- 1029.6016 1035.8632 1042.0061 Red. masses -- 1.3842 3.1507 1.4142 Frc consts -- 0.8645 1.9919 0.9047 IR Inten -- 15.0605 67.2496 132.2696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.00 -0.01 2 6 -0.01 0.00 0.02 0.03 -0.06 -0.01 0.02 -0.01 -0.04 3 6 0.01 -0.01 0.00 0.05 0.00 -0.01 -0.01 -0.02 -0.01 4 1 0.01 0.00 0.00 -0.09 -0.04 0.03 0.02 0.05 -0.03 5 1 -0.01 -0.01 0.04 -0.09 -0.11 0.44 0.01 0.01 -0.12 6 16 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 7 8 0.02 -0.01 -0.01 0.20 -0.08 -0.08 -0.04 0.01 0.02 8 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 9 6 0.03 -0.03 -0.04 0.02 0.00 0.02 0.00 -0.01 -0.01 10 6 -0.09 0.07 0.12 -0.01 0.02 -0.03 -0.02 0.02 0.04 11 1 0.34 -0.30 -0.49 -0.03 -0.05 0.08 0.10 -0.07 -0.16 12 1 0.34 -0.28 -0.50 0.08 0.10 0.02 0.08 -0.11 -0.15 13 6 0.03 -0.02 -0.04 -0.02 0.10 0.04 -0.08 0.05 0.12 14 1 -0.08 0.08 0.15 0.32 -0.20 -0.06 0.28 -0.27 -0.52 15 1 -0.10 0.07 0.13 0.01 -0.26 -0.33 0.37 -0.26 -0.45 16 6 -0.03 0.01 0.01 -0.29 0.08 0.07 0.06 -0.01 0.01 17 1 -0.03 -0.01 0.00 -0.45 -0.13 0.00 0.10 0.11 0.11 18 6 0.01 0.01 -0.01 -0.04 0.06 0.01 0.01 -0.01 -0.01 19 1 -0.05 0.04 0.06 0.15 0.06 -0.09 -0.06 0.03 0.06 28 29 30 A A A Frequencies -- 1060.8677 1073.9776 1091.8885 Red. masses -- 2.0678 2.3470 1.9624 Frc consts -- 1.3711 1.5949 1.3785 IR Inten -- 9.5594 139.1300 118.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.09 0.01 0.04 -0.01 -0.03 -0.04 -0.03 2 6 0.00 0.02 0.00 0.01 0.03 -0.02 -0.01 -0.01 0.01 3 6 0.01 -0.12 -0.10 -0.01 -0.03 -0.08 0.01 -0.04 0.01 4 1 -0.08 0.27 -0.13 -0.16 0.39 -0.03 0.11 -0.17 -0.04 5 1 0.00 -0.13 -0.01 -0.14 0.02 -0.32 0.11 -0.06 0.20 6 16 0.00 -0.05 -0.02 0.00 0.09 0.06 -0.01 0.09 0.04 7 8 0.03 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 8 8 0.00 0.10 0.05 -0.01 -0.17 -0.10 0.00 -0.15 -0.09 9 6 -0.01 0.00 0.01 -0.03 0.01 -0.03 0.00 0.00 0.03 10 6 0.00 -0.01 -0.01 0.03 -0.01 0.02 -0.01 -0.01 -0.03 11 1 -0.03 0.00 0.04 0.00 0.13 -0.05 -0.05 -0.06 0.09 12 1 -0.02 0.03 0.04 -0.10 -0.08 0.00 -0.01 0.08 0.08 13 6 0.01 -0.03 -0.01 0.01 -0.04 0.01 0.00 0.01 -0.01 14 1 -0.10 0.07 0.06 -0.11 0.07 -0.01 0.02 -0.01 0.03 15 1 0.01 0.08 0.10 0.10 0.08 0.08 -0.05 -0.01 0.01 16 6 0.01 0.02 0.15 -0.01 0.01 0.12 0.03 -0.02 -0.02 17 1 0.02 0.44 0.60 0.10 0.26 0.33 0.11 0.02 -0.03 18 6 0.01 0.09 -0.03 -0.02 -0.06 0.02 0.06 0.06 -0.04 19 1 -0.05 0.35 0.28 0.23 -0.34 -0.42 -0.45 0.44 0.64 31 32 33 A A A Frequencies -- 1118.4621 1145.9292 1195.4218 Red. masses -- 1.7399 1.1683 1.4558 Frc consts -- 1.2824 0.9039 1.2258 IR Inten -- 52.3250 3.5740 5.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.08 -0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.03 0.12 -0.04 3 6 0.00 -0.04 0.00 -0.01 -0.02 -0.02 -0.01 0.00 0.02 4 1 -0.09 -0.08 -0.03 -0.12 0.62 -0.08 0.04 -0.10 0.00 5 1 0.17 -0.10 0.39 0.22 -0.09 0.51 -0.01 0.01 -0.08 6 16 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 8 -0.06 0.03 0.02 -0.02 0.01 0.00 0.01 -0.03 0.01 8 8 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.04 -0.02 0.00 -0.05 0.01 -0.04 -0.09 0.02 -0.07 10 6 -0.01 0.03 -0.01 0.01 -0.01 0.01 0.02 -0.03 0.03 11 1 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 0.10 -0.06 12 1 0.12 0.07 -0.03 -0.06 -0.06 -0.01 -0.15 -0.14 -0.01 13 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.02 14 1 0.03 -0.02 0.01 0.01 -0.01 0.01 -0.11 0.06 -0.12 15 1 -0.04 -0.03 -0.03 -0.01 -0.01 -0.01 0.14 0.08 0.05 16 6 0.08 -0.03 -0.01 0.06 0.01 0.03 0.03 -0.01 -0.01 17 1 0.16 -0.04 -0.08 -0.12 -0.30 -0.22 -0.71 -0.30 0.06 18 6 -0.14 0.10 0.06 0.05 0.03 -0.01 0.04 0.00 0.04 19 1 0.73 0.29 -0.21 -0.22 -0.21 -0.10 0.32 0.31 0.18 34 35 36 A A A Frequencies -- 1198.5633 1225.3182 1257.9676 Red. masses -- 1.5059 2.2683 1.8277 Frc consts -- 1.2746 2.0066 1.7041 IR Inten -- 20.6800 13.9055 41.9427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 0.01 0.02 0.04 0.07 2 6 0.03 0.06 -0.05 -0.02 -0.09 0.02 -0.01 -0.04 0.02 3 6 0.03 -0.02 -0.01 -0.03 -0.08 -0.06 0.01 0.01 0.06 4 1 -0.03 0.02 0.00 0.04 -0.13 0.01 -0.14 0.61 0.00 5 1 -0.11 -0.01 -0.16 -0.12 0.03 -0.54 -0.01 0.02 -0.02 6 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.04 -0.04 -0.01 -0.01 0.00 0.01 -0.01 0.00 8 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 9 6 -0.05 0.01 -0.03 0.06 -0.01 0.05 0.01 0.00 0.02 10 6 0.01 -0.02 0.02 -0.02 0.02 -0.02 0.02 0.02 0.00 11 1 0.00 0.05 -0.02 0.00 -0.02 0.02 0.02 0.21 -0.13 12 1 -0.07 -0.07 -0.01 0.13 0.12 0.01 0.17 0.16 0.04 13 6 0.01 -0.02 0.02 -0.03 0.02 -0.03 0.00 0.01 -0.01 14 1 -0.03 0.02 -0.01 -0.10 0.05 -0.05 0.02 -0.01 0.01 15 1 0.15 0.07 0.03 -0.23 -0.14 -0.08 -0.06 -0.03 -0.01 16 6 -0.10 -0.02 0.13 0.13 0.21 0.13 -0.01 0.02 -0.05 17 1 0.61 -0.29 -0.58 -0.33 -0.45 -0.35 -0.01 0.05 0.01 18 6 0.02 0.00 0.00 -0.05 0.01 -0.03 -0.08 -0.19 -0.13 19 1 0.13 0.22 0.16 -0.06 0.02 0.01 0.27 0.47 0.34 37 38 39 A A A Frequencies -- 1311.3357 1312.6751 1330.4573 Red. masses -- 2.2585 2.4225 1.1563 Frc consts -- 2.2882 2.4594 1.2060 IR Inten -- 16.4584 0.2103 18.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.20 -0.07 0.00 0.03 0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.06 0.20 -0.08 0.04 0.02 0.01 3 6 0.05 0.04 0.18 0.00 -0.01 -0.02 0.00 0.01 0.01 4 1 -0.18 0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 5 1 -0.22 0.13 -0.59 0.05 -0.05 0.19 0.00 0.00 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.00 0.02 0.18 -0.03 0.14 -0.04 -0.03 -0.01 10 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.04 0.01 11 1 0.00 -0.15 0.10 0.03 -0.42 0.26 -0.05 0.43 -0.28 12 1 -0.08 -0.06 -0.03 -0.14 -0.11 -0.03 0.39 0.27 0.10 13 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.04 0.00 0.03 14 1 -0.01 0.01 -0.03 -0.37 0.26 -0.41 -0.28 0.23 -0.33 15 1 -0.03 -0.02 -0.01 -0.24 -0.17 -0.06 -0.38 -0.29 -0.08 16 6 -0.03 -0.01 -0.09 -0.02 -0.08 0.03 -0.02 -0.02 -0.01 17 1 -0.04 0.01 -0.02 -0.14 -0.15 -0.02 0.06 0.04 0.02 18 6 -0.01 0.13 0.02 -0.09 -0.04 -0.08 0.03 0.03 0.02 19 1 -0.09 -0.03 -0.06 -0.16 -0.07 -0.04 -0.05 -0.07 -0.04 40 41 42 A A A Frequencies -- 1350.8275 1736.9769 1790.9107 Red. masses -- 1.4495 8.5745 9.7413 Frc consts -- 1.5583 15.2422 18.4084 IR Inten -- 40.2126 6.4277 6.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.21 0.44 -0.33 0.00 -0.02 0.00 2 6 -0.01 0.09 -0.07 0.00 -0.01 0.00 -0.25 -0.07 -0.13 3 6 0.00 0.00 0.00 0.21 -0.37 0.40 0.00 0.01 0.00 4 1 -0.02 0.04 -0.01 -0.06 -0.11 -0.29 0.00 0.01 -0.01 5 1 0.00 0.00 0.00 0.03 -0.30 -0.12 0.00 0.01 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.07 -0.06 0.08 0.00 0.01 -0.01 0.29 0.54 -0.12 10 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 0.11 11 1 -0.05 0.32 -0.22 0.00 0.01 0.00 -0.23 -0.07 -0.12 12 1 0.44 0.30 0.12 0.00 -0.01 0.00 0.11 -0.18 0.18 13 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.21 0.03 0.13 14 1 0.21 -0.20 0.27 0.00 0.00 0.00 0.08 0.11 -0.01 15 1 0.42 0.33 0.09 0.00 0.00 0.00 0.02 -0.12 0.08 16 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.02 0.00 0.01 17 1 -0.13 -0.10 -0.03 -0.02 -0.16 -0.15 -0.02 -0.04 0.01 18 6 -0.01 0.02 -0.01 0.02 -0.03 0.03 -0.04 -0.03 -0.01 19 1 -0.14 -0.11 -0.06 -0.03 -0.16 -0.17 0.09 0.07 0.03 43 44 45 A A A Frequencies -- 1803.4406 2705.6170 2720.2845 Red. masses -- 9.9229 1.0676 1.0705 Frc consts -- 19.0148 4.6045 4.6673 IR Inten -- 0.5064 55.4839 39.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.54 0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 0.02 0.10 5 1 0.00 -0.02 0.00 -0.01 0.05 0.01 0.00 0.02 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.09 0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.09 -0.19 0.05 0.00 0.00 0.00 -0.02 0.01 -0.02 11 1 -0.10 -0.03 -0.05 0.00 0.00 0.00 0.16 0.07 0.07 12 1 0.01 -0.10 0.07 0.00 0.00 0.00 0.07 -0.15 0.14 13 6 -0.42 -0.03 -0.26 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.16 -0.22 0.02 0.04 0.04 0.00 -0.02 -0.02 0.00 15 1 -0.10 0.18 -0.18 -0.03 0.06 -0.06 0.01 -0.01 0.01 16 6 -0.03 -0.03 -0.01 -0.02 0.05 -0.05 0.00 0.00 0.00 17 1 0.09 0.04 0.03 0.34 -0.70 0.62 0.02 -0.03 0.03 18 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.05 0.04 19 1 0.03 0.06 -0.01 0.02 -0.03 0.03 -0.34 0.63 -0.62 46 47 48 A A A Frequencies -- 2723.7120 2729.4054 2757.8792 Red. masses -- 1.0943 1.0933 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 79.0377 76.0664 100.4457 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 -0.02 -0.01 -0.06 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 4 1 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.25 0.14 0.83 5 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.45 -0.09 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.01 -0.06 0.02 -0.05 0.00 0.00 0.00 11 1 -0.11 -0.04 -0.05 0.60 0.25 0.27 0.02 0.01 0.01 12 1 -0.03 0.07 -0.06 0.20 -0.45 0.40 0.00 0.00 0.00 13 6 -0.02 -0.08 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.47 0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 15 1 -0.25 0.43 -0.43 -0.05 0.08 -0.08 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.07 -0.06 -0.01 0.02 -0.01 0.00 -0.01 0.01 18 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 19 1 -0.03 0.06 -0.06 0.10 -0.18 0.18 0.03 -0.06 0.06 49 50 51 A A A Frequencies -- 2772.9833 2781.0464 2789.7413 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8370 IR Inten -- 157.5228 169.3801 124.2907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.13 0.07 0.43 0.01 0.00 0.03 -0.02 -0.01 -0.05 5 1 -0.13 0.85 0.17 -0.01 0.06 0.01 0.01 -0.07 -0.01 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.05 0.01 11 1 0.03 0.01 0.02 0.25 0.09 0.12 0.52 0.18 0.25 12 1 -0.01 0.02 -0.02 -0.12 0.22 -0.21 -0.24 0.44 -0.42 13 6 -0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 14 1 0.05 0.06 0.00 -0.37 -0.48 0.04 0.19 0.24 -0.02 15 1 0.02 -0.05 0.05 -0.21 0.46 -0.42 0.10 -0.22 0.20 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.04 -0.04 -0.01 0.02 -0.02 0.01 -0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.04 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.971771611.165111861.74740 X 0.99512 0.07520 0.06384 Y -0.07187 0.99600 -0.05302 Z -0.06757 0.04817 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05376 0.04652 Rotational constants (GHZ): 1.35698 1.12015 0.96938 Zero-point vibrational energy 353111.4 (Joules/Mol) 84.39566 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.14 159.91 255.47 325.80 422.02 (Kelvin) 435.61 497.00 523.32 564.64 640.86 677.18 736.93 808.61 884.23 889.55 906.98 1004.28 1080.96 1181.67 1205.12 1243.77 1341.00 1365.14 1391.10 1481.37 1490.37 1499.21 1526.35 1545.21 1570.98 1609.22 1648.73 1719.94 1724.46 1762.96 1809.93 1886.72 1888.64 1914.23 1943.54 2499.12 2576.72 2594.75 3892.77 3913.88 3918.81 3927.00 3967.97 3989.70 4001.30 4013.81 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.449 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143843D-45 -45.842112 -105.555364 Total V=0 0.104776D+17 16.020262 36.888017 Vib (Bot) 0.235004D-59 -59.628924 -137.300672 Vib (Bot) 1 0.370940D+01 0.569304 1.310871 Vib (Bot) 2 0.184228D+01 0.265356 0.611004 Vib (Bot) 3 0.113213D+01 0.053897 0.124102 Vib (Bot) 4 0.871145D+00 -0.059910 -0.137947 Vib (Bot) 5 0.650772D+00 -0.186571 -0.429596 Vib (Bot) 6 0.627145D+00 -0.202632 -0.466577 Vib (Bot) 7 0.535681D+00 -0.271094 -0.624217 Vib (Bot) 8 0.502674D+00 -0.298713 -0.687813 Vib (Bot) 9 0.456669D+00 -0.340398 -0.783795 Vib (Bot) 10 0.386425D+00 -0.412935 -0.950817 Vib (Bot) 11 0.358178D+00 -0.445901 -1.026726 Vib (Bot) 12 0.317391D+00 -0.498405 -1.147620 Vib (Bot) 13 0.276005D+00 -0.559084 -1.287338 Vib (Bot) 14 0.239317D+00 -0.621026 -1.429965 Vib (Bot) 15 0.236964D+00 -0.625318 -1.439847 Vib (V=0) 0.171179D+03 2.233450 5.142709 Vib (V=0) 1 0.424295D+01 0.627668 1.445258 Vib (V=0) 2 0.240893D+01 0.381823 0.879181 Vib (V=0) 3 0.173763D+01 0.239957 0.552520 Vib (V=0) 4 0.150444D+01 0.177374 0.408419 Vib (V=0) 5 0.132067D+01 0.120795 0.278141 Vib (V=0) 6 0.130207D+01 0.114633 0.263953 Vib (V=0) 7 0.123277D+01 0.090883 0.209265 Vib (V=0) 8 0.120900D+01 0.082426 0.189794 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113192D+01 0.053816 0.123916 Vib (V=0) 11 0.111505D+01 0.047296 0.108903 Vib (V=0) 12 0.109223D+01 0.038314 0.088222 Vib (V=0) 13 0.107112D+01 0.029838 0.068705 Vib (V=0) 14 0.105432D+01 0.022973 0.052898 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714987D+06 5.854298 13.480019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001799 0.000002187 -0.000026167 2 6 0.000005415 0.000018825 0.000008684 3 6 0.000000370 0.000002916 0.000009521 4 1 0.000009092 -0.000000007 0.000002507 5 1 -0.000001112 -0.000002200 -0.000002880 6 16 -0.000008338 0.000020868 0.000014733 7 8 -0.000008850 -0.000025705 -0.000021049 8 8 0.000008532 -0.000000080 0.000012430 9 6 0.000010765 -0.000010553 -0.000000796 10 6 0.000003827 -0.000002315 -0.000006297 11 1 -0.000002081 0.000003160 -0.000001210 12 1 -0.000002639 0.000001083 0.000001261 13 6 -0.000000740 -0.000006959 0.000003269 14 1 -0.000000480 -0.000000941 -0.000000648 15 1 0.000000650 -0.000000869 -0.000000260 16 6 -0.000022151 -0.000022468 -0.000015153 17 1 0.000012685 0.000017035 0.000002970 18 6 0.000002880 0.000010123 0.000028226 19 1 -0.000006025 -0.000004098 -0.000009141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028226 RMS 0.000010753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033146 RMS 0.000005642 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04939 Eigenvalues --- 0.05621 0.05753 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09494 0.09669 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13702 0.14378 0.15113 Eigenvalues --- 0.15567 0.16562 0.20015 0.25078 0.25911 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27924 Eigenvalues --- 0.28085 0.28589 0.30252 0.32565 0.34546 Eigenvalues --- 0.36376 0.43386 0.48691 0.64548 0.77299 Eigenvalues --- 0.78144 Angle between quadratic step and forces= 74.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076342 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53723 0.00000 0.00000 0.00002 0.00002 2.53725 R2 2.04665 0.00000 0.00000 0.00001 0.00001 2.04666 R3 2.82117 -0.00002 0.00000 -0.00008 -0.00008 2.82109 R4 2.80499 0.00000 0.00000 0.00003 0.00003 2.80502 R5 2.51963 -0.00001 0.00000 -0.00001 -0.00001 2.51962 R6 2.88511 -0.00001 0.00000 -0.00007 -0.00007 2.88504 R7 2.03990 0.00000 0.00000 -0.00002 -0.00002 2.03988 R8 2.86189 0.00000 0.00000 0.00000 0.00000 2.86189 R9 3.21673 -0.00003 0.00000 -0.00016 -0.00016 3.21656 R10 2.75128 -0.00001 0.00000 -0.00003 -0.00003 2.75125 R11 3.55113 -0.00001 0.00000 0.00002 0.00002 3.55116 R12 2.72890 0.00000 0.00000 0.00001 0.00001 2.72892 R13 2.52335 0.00000 0.00000 0.00001 0.00001 2.52336 R14 2.85334 -0.00001 0.00000 -0.00004 -0.00004 2.85330 R15 2.04217 0.00000 0.00000 0.00002 0.00002 2.04219 R16 2.04070 0.00000 0.00000 -0.00001 -0.00001 2.04070 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.09450 0.00002 0.00000 0.00008 0.00008 2.09459 R20 2.08715 0.00001 0.00000 0.00004 0.00004 2.08719 A1 2.18562 -0.00001 0.00000 -0.00008 -0.00008 2.18553 A2 2.02635 0.00000 0.00000 0.00004 0.00004 2.02638 A3 2.07120 0.00000 0.00000 0.00005 0.00005 2.07125 A4 2.19186 0.00000 0.00000 0.00001 0.00001 2.19187 A5 1.96113 -0.00001 0.00000 -0.00007 -0.00007 1.96106 A6 2.13019 0.00001 0.00000 0.00007 0.00007 2.13025 A7 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 A8 2.00674 0.00000 0.00000 -0.00005 -0.00005 2.00670 A9 2.07733 0.00000 0.00000 0.00005 0.00005 2.07737 A10 1.94247 -0.00001 0.00000 -0.00004 -0.00004 1.94242 A11 1.69176 0.00000 0.00000 -0.00004 -0.00004 1.69172 A12 1.86851 0.00001 0.00000 0.00011 0.00011 1.86861 A13 2.03435 0.00000 0.00000 0.00011 0.00011 2.03446 A14 2.18233 0.00000 0.00000 -0.00006 -0.00006 2.18226 A15 1.96098 0.00000 0.00000 0.00006 0.00006 1.96104 A16 2.13982 0.00000 0.00000 0.00000 0.00000 2.13983 A17 2.15410 0.00000 0.00000 -0.00002 -0.00002 2.15408 A18 2.15735 0.00000 0.00000 0.00003 0.00003 2.15738 A19 1.97161 0.00000 0.00000 -0.00002 -0.00002 1.97159 A20 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A21 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A22 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A23 1.89817 0.00001 0.00000 -0.00008 -0.00008 1.89809 A24 1.89124 0.00000 0.00000 0.00009 0.00009 1.89132 A25 1.99536 0.00000 0.00000 0.00005 0.00005 1.99541 A26 1.86388 -0.00001 0.00000 0.00001 0.00001 1.86389 A27 2.00209 0.00000 0.00000 0.00007 0.00007 2.00216 A28 1.80345 0.00000 0.00000 -0.00014 -0.00014 1.80332 A29 1.82969 -0.00001 0.00000 -0.00019 -0.00019 1.82951 A30 1.92234 0.00001 0.00000 0.00024 0.00024 1.92258 A31 1.98928 0.00000 0.00000 0.00007 0.00007 1.98935 A32 1.81550 0.00000 0.00000 -0.00010 -0.00010 1.81540 A33 1.92094 0.00000 0.00000 0.00004 0.00004 1.92098 A34 1.97254 0.00000 0.00000 -0.00008 -0.00008 1.97246 D1 -0.00181 0.00000 0.00000 -0.00020 -0.00020 -0.00201 D2 3.11230 0.00000 0.00000 -0.00022 -0.00022 3.11209 D3 3.13276 0.00000 0.00000 0.00002 0.00002 3.13278 D4 -0.03631 0.00000 0.00000 0.00000 0.00000 -0.03630 D5 1.05780 0.00000 0.00000 0.00015 0.00015 1.05795 D6 -0.88566 0.00000 0.00000 0.00026 0.00026 -0.88539 D7 -3.12387 0.00000 0.00000 0.00012 0.00012 -3.12375 D8 -2.09033 0.00000 0.00000 0.00036 0.00036 -2.08997 D9 2.24940 0.00001 0.00000 0.00047 0.00047 2.24987 D10 0.01119 0.00000 0.00000 0.00032 0.00032 0.01152 D11 0.00902 0.00000 0.00000 0.00144 0.00144 0.01046 D12 3.13949 0.00000 0.00000 0.00121 0.00121 3.14070 D13 -3.12916 0.00000 0.00000 0.00118 0.00118 -3.12797 D14 0.00131 0.00000 0.00000 0.00095 0.00095 0.00226 D15 -0.00172 0.00000 0.00000 -0.00007 -0.00007 -0.00180 D16 -3.12999 0.00000 0.00000 -0.00008 -0.00008 -3.13007 D17 3.13615 0.00000 0.00000 0.00020 0.00020 3.13635 D18 0.00788 0.00000 0.00000 0.00020 0.00020 0.00808 D19 -0.87923 0.00000 0.00000 -0.00067 -0.00067 -0.87990 D20 1.14069 0.00000 0.00000 -0.00065 -0.00065 1.14004 D21 3.14122 -0.00001 0.00000 -0.00073 -0.00073 3.14049 D22 2.26564 0.00000 0.00000 -0.00091 -0.00091 2.26472 D23 -1.99763 0.00000 0.00000 -0.00089 -0.00089 -1.99852 D24 0.00290 0.00000 0.00000 -0.00097 -0.00097 0.00193 D25 0.92808 0.00000 0.00000 0.00014 0.00014 0.92822 D26 -1.10943 0.00000 0.00000 0.00007 0.00007 -1.10935 D27 -3.09609 0.00001 0.00000 0.00020 0.00020 -3.09590 D28 -2.23894 0.00000 0.00000 0.00012 0.00012 -2.23882 D29 2.00674 0.00000 0.00000 0.00006 0.00006 2.00680 D30 0.02008 0.00000 0.00000 0.00018 0.00018 0.02025 D31 1.88126 0.00001 0.00000 0.00057 0.00057 1.88183 D32 -0.06266 0.00000 0.00000 0.00048 0.00048 -0.06218 D33 -0.93769 0.00000 0.00000 -0.00038 -0.00038 -0.93807 D34 1.08125 0.00000 0.00000 -0.00023 -0.00023 1.08102 D35 -3.08399 0.00000 0.00000 -0.00037 -0.00037 -3.08435 D36 -2.94190 0.00000 0.00000 -0.00034 -0.00034 -2.94225 D37 -0.92297 0.00000 0.00000 -0.00020 -0.00020 -0.92316 D38 1.19498 0.00000 0.00000 -0.00034 -0.00034 1.19465 D39 -0.99893 0.00000 0.00000 -0.00033 -0.00033 -0.99926 D40 1.04317 0.00000 0.00000 -0.00037 -0.00037 1.04280 D41 -3.12206 0.00000 0.00000 -0.00036 -0.00036 -3.12242 D42 0.00919 0.00000 0.00000 -0.00002 -0.00002 0.00917 D43 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D44 -3.12019 0.00000 0.00000 0.00023 0.00023 -3.11996 D45 0.00239 0.00000 0.00000 0.00025 0.00025 0.00265 D46 0.87360 0.00000 0.00000 -0.00078 -0.00078 0.87282 D47 -1.07906 0.00000 0.00000 -0.00062 -0.00062 -1.07968 D48 3.12096 0.00000 0.00000 -0.00056 -0.00056 3.12040 D49 -2.27880 0.00000 0.00000 -0.00100 -0.00100 -2.27981 D50 2.05172 0.00000 0.00000 -0.00084 -0.00084 2.05088 D51 -0.03145 0.00000 0.00000 -0.00078 -0.00078 -0.03223 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:45:21 2017.