Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7848. 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 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Chele tropic\CHELO Xylylene Redundant Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6987 -0.70986 -0.00129 C 0.69872 0.70989 -0.00129 C 1.90352 1.40887 -0.00026 C 3.11262 0.69771 0.00076 C 3.1126 -0.69776 0.00076 C 1.90348 -1.40888 -0.00027 C -0.64748 -1.34977 -0.00197 C -0.64744 1.34983 -0.00198 H 1.90918 2.49738 -0.00026 H 4.05593 1.24279 0.00158 H 4.05589 -1.24287 0.00156 H 1.90911 -2.49739 -0.00028 H -0.78229 -2.01795 -0.87802 H -0.78227 2.01796 -0.87806 S -2.61921 0.01365 -0.05299 O -3.35776 0.01366 -1.29664 O -3.35232 0.01366 1.19397 H -0.78192 2.02082 0.87194 H -0.78193 -2.02077 0.87196 Add virtual bond connecting atoms S15 and C7 Dist= 4.53D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.50D+00. The following ModRedundant input section has been read: B 8 15 F B 7 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,6) 1.3929 estimate D2E/DX2 ! ! R3 R(1,7) 1.4905 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,8) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4027 estimate D2E/DX2 ! ! R7 R(3,9) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 2.3977 Frozen ! ! R15 R(7,19) 1.11 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 2.3824 Frozen ! ! R18 R(8,18) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4464 estimate D2E/DX2 ! ! R20 R(15,17) 1.4465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1221 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.4249 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.453 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1214 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.4251 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4534 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4163 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4188 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1649 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4621 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5159 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0219 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.462 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.022 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.516 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.416 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4192 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1648 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.6218 estimate D2E/DX2 ! ! A20 A(1,7,15) 119.9057 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.6269 estimate D2E/DX2 ! ! A22 A(13,7,15) 103.04 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.051 estimate D2E/DX2 ! ! A24 A(15,7,19) 105.1227 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.6232 estimate D2E/DX2 ! ! A26 A(2,8,15) 120.4432 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.6294 estimate D2E/DX2 ! ! A28 A(14,8,15) 102.7184 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0536 estimate D2E/DX2 ! ! A30 A(15,8,18) 104.8102 estimate D2E/DX2 ! ! A31 A(7,15,8) 68.7693 estimate D2E/DX2 ! ! A32 A(7,15,16) 115.988 estimate D2E/DX2 ! ! A33 A(7,15,17) 113.4803 estimate D2E/DX2 ! ! A34 A(8,15,16) 116.1676 estimate D2E/DX2 ! ! A35 A(8,15,17) 113.6407 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8436 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9806 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9798 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0005 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0002 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9994 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9783 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0224 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 121.9075 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 1.3791 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -122.1105 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -58.1135 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -178.6419 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 57.8685 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0005 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 179.9997 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.979 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.0218 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -121.903 estimate D2E/DX2 ! ! D20 D(1,2,8,15) -1.3947 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 122.1093 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 58.1176 estimate D2E/DX2 ! ! D23 D(3,2,8,15) 178.6259 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -57.8701 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.9998 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -179.9996 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.001 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9993 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0003 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9996 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.9998 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0009 estimate D2E/DX2 ! ! D37 D(1,7,15,8) -1.5138 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 108.1772 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -108.9878 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -126.2319 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -16.5409 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 126.2941 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 125.0602 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -125.2487 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 17.5862 estimate D2E/DX2 ! ! D46 D(2,8,15,7) 1.5218 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -107.9219 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 108.7721 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 126.3297 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 16.8859 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -126.42 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -125.1786 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 125.3776 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -17.9283 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 0.698704 -0.709855 -0.001294 2 6 0 0.698721 0.709887 -0.001292 3 6 0 1.903521 1.408868 -0.000260 4 6 0 3.112618 0.697707 0.000763 5 6 0 3.112597 -0.697756 0.000758 6 6 0 1.903477 -1.408879 -0.000269 7 6 0 -0.647483 -1.349769 -0.001972 8 6 0 -0.647438 1.349834 -0.001981 9 1 0 1.909184 2.497380 -0.000258 10 1 0 4.055933 1.242793 0.001575 11 1 0 4.055894 -1.242871 0.001564 12 1 0 1.909107 -2.497390 -0.000275 13 1 0 -0.782290 -2.017953 -0.878024 14 1 0 -0.782271 2.017963 -0.878058 15 16 0 -2.619206 0.013648 -0.052985 16 8 0 -3.357758 0.013664 -1.296639 17 8 0 -3.352316 0.013664 1.193967 18 1 0 -0.781924 2.020817 0.871935 19 1 0 -0.781928 -2.020766 0.871957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413929 1.402735 0.000000 5 C 2.413924 2.794326 2.428936 1.395463 0.000000 6 C 1.392880 2.437336 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281416 3.816193 8 C 2.460573 1.490529 2.551643 3.816189 4.281413 9 H 3.428063 2.158785 1.088527 2.164966 3.414249 10 H 3.883791 3.399245 2.158810 1.089478 2.157687 11 H 3.399241 3.883797 3.415323 2.157687 1.089477 12 H 2.158786 3.428070 3.906262 3.414247 2.164965 13 H 2.161740 3.225394 4.441526 4.828808 4.205392 14 H 3.225367 2.161740 2.890503 4.205421 4.828814 15 S 3.396270 3.390584 4.733337 5.772749 5.776032 16 O 4.319292 4.314820 5.595377 6.634525 6.637383 17 O 4.285194 4.280685 5.567458 6.609615 6.612485 18 H 3.226664 2.161798 2.889086 4.204405 4.828756 19 H 2.161788 3.226663 4.442385 4.828723 4.204363 6 7 8 9 10 6 C 0.000000 7 C 2.551645 0.000000 8 C 3.757348 2.699603 0.000000 9 H 3.906263 4.619210 2.802353 0.000000 10 H 3.415324 5.370616 4.704590 2.486468 0.000000 11 H 2.158810 4.704593 5.370611 4.312522 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312521 13 H 2.890462 1.110004 3.482474 5.329422 5.900386 14 H 4.441509 3.482429 1.109994 2.871290 4.978239 15 S 4.741415 2.397749 2.382407 5.165077 6.787581 16 O 5.602213 3.298591 3.287449 5.965746 7.626200 17 O 5.574333 3.256584 3.245305 5.939562 7.603598 18 H 4.442402 3.484629 1.109970 2.868779 4.976717 19 H 2.889046 1.109984 3.484652 5.330712 5.900278 11 12 13 14 15 11 H 0.000000 12 H 2.486467 0.000000 13 H 4.978198 2.871223 0.000000 14 H 5.900391 5.329393 4.035916 0.000000 15 S 6.792553 5.178195 2.860481 2.841189 0.000000 16 O 7.630625 5.977108 3.306923 3.290221 1.446421 17 O 7.608040 5.950981 3.876293 3.862076 1.446492 18 H 5.900313 5.330722 4.401593 1.749995 2.873988 19 H 4.976668 2.868733 1.749983 4.401578 2.893086 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 3.919987 3.277084 0.000000 19 H 3.934033 3.293856 4.041583 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 -0.996105 0.711940 0.008406 2 6 0 -0.992007 -0.707797 0.008472 3 6 0 -2.194729 -1.410267 -0.002250 4 6 0 -3.405834 -0.702613 -0.013085 5 6 0 -3.409857 0.692844 -0.013153 6 6 0 -2.202851 1.407469 -0.002385 7 6 0 0.348164 1.355753 0.020867 8 6 0 0.355943 -1.343839 0.020979 9 1 0 -2.197237 -2.498790 -0.002254 10 1 0 -4.347528 -1.250431 -0.021476 11 1 0 -4.354693 1.235223 -0.021598 12 1 0 -2.211635 2.495959 -0.002495 13 1 0 0.489597 2.024310 -0.853855 14 1 0 0.501275 -2.011589 -0.853708 15 16 0 2.324235 -0.001944 -0.010797 16 8 0 3.074913 0.000160 -1.247167 17 8 0 3.045110 0.000185 1.243266 18 1 0 0.483819 -2.014415 0.896198 19 1 0 0.472109 2.027151 0.896039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271543 0.5081153 0.4640032 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.882364920562 1.345370738500 0.015884939289 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.874621617668 -1.337541644016 0.016009004741 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -4.147436167403 -2.665017706983 -0.004251154802 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -6.436093168874 -1.327746311148 -0.024727532162 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -6.443695889645 1.309285625129 -0.024855130198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.162784738038 2.659730308263 -0.004506702587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.657935381163 2.562001238837 0.039432458215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.672635358761 -2.539487916031 0.039643938296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -4.152175741624 -4.722029656313 -0.004259586988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -8.215637161354 -2.362971982659 -0.040583170401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -8.229176432959 2.334232717820 -0.040814380988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.179384651067 4.716678513249 -0.004714569755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.925204186223 3.825391588698 -1.613551675014 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.947272306383 -3.801352414730 -1.613273441731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.392167140450 -0.003674519690 -0.020402959554 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.810743643170 0.000301457859 -2.356804525091 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.754423268688 0.000349784878 2.349432968907 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.914284902506 -3.806692671067 1.693569685012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.892157623431 3.830760282836 1.693268017454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3256292345 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=1902639. 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) = 0.799052441193E-01 A.U. after 23 cycles NFock= 22 Conv=0.47D-08 -V/T= 1.0024 ********************************************************************** 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 -- -1.18607 -1.09964 -1.09081 -0.98919 -0.97383 Alpha occ. eigenvalues -- -0.87301 -0.84759 -0.77436 -0.75099 -0.72451 Alpha occ. eigenvalues -- -0.62462 -0.57757 -0.57562 -0.56992 -0.55295 Alpha occ. eigenvalues -- -0.54877 -0.54099 -0.51856 -0.51438 -0.50847 Alpha occ. eigenvalues -- -0.46298 -0.45757 -0.45194 -0.45018 -0.44345 Alpha occ. eigenvalues -- -0.40351 -0.35706 -0.34086 -0.32481 Alpha virt. eigenvalues -- -0.08180 -0.00460 0.00833 0.01146 0.06334 Alpha virt. eigenvalues -- 0.07932 0.09392 0.14155 0.14446 0.17523 Alpha virt. eigenvalues -- 0.17550 0.18012 0.18258 0.19087 0.19363 Alpha virt. eigenvalues -- 0.19599 0.20557 0.21202 0.22005 0.22189 Alpha virt. eigenvalues -- 0.22356 0.22621 0.23092 0.23812 0.23985 Alpha virt. eigenvalues -- 0.24135 0.26113 0.28718 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18607 -1.09964 -1.09081 -0.98919 -0.97383 1 1 C 1S 0.00413 0.39169 -0.00361 -0.33474 -0.29089 2 1PX 0.00647 -0.10086 0.00211 -0.14757 0.05231 3 1PY -0.00148 -0.06834 0.00059 0.05947 -0.20037 4 1PZ -0.00001 -0.00101 0.00226 -0.00108 0.00056 5 2 C 1S 0.00421 0.39233 -0.00360 -0.34312 0.27965 6 1PX 0.00658 -0.10122 0.00213 -0.14691 -0.05456 7 1PY 0.00145 0.06735 -0.00059 -0.05442 -0.20321 8 1PZ -0.00002 -0.00101 0.00230 -0.00106 -0.00057 9 3 C 1S -0.00164 0.35912 -0.00460 0.06611 0.42645 10 1PX 0.00088 0.01381 0.00022 -0.19482 0.04204 11 1PY -0.00042 0.13782 -0.00174 0.02871 0.00742 12 1PZ -0.00001 0.00007 0.00045 -0.00170 0.00031 13 4 C 1S -0.00187 0.34469 -0.00487 0.37836 0.18835 14 1PX -0.00061 0.11775 -0.00149 -0.00722 0.08782 15 1PY -0.00021 0.06602 -0.00093 0.08785 -0.13209 16 1PZ -0.00001 0.00102 0.00008 -0.00008 0.00077 17 5 C 1S -0.00187 0.34454 -0.00487 0.38237 -0.17758 18 1PX -0.00061 0.11800 -0.00150 -0.00466 -0.08777 19 1PY 0.00021 -0.06546 0.00092 -0.08494 -0.13503 20 1PZ -0.00001 0.00103 0.00008 -0.00006 -0.00076 21 6 C 1S -0.00165 0.35849 -0.00460 0.07646 -0.42525 22 1PX 0.00086 0.01441 0.00021 -0.19279 -0.04804 23 1PY 0.00041 -0.13774 0.00174 -0.02998 0.00696 24 1PZ -0.00001 0.00008 0.00044 -0.00169 -0.00036 25 7 C 1S 0.02636 0.12056 0.00111 -0.30151 -0.23874 26 1PX 0.02232 -0.07628 0.00171 0.09102 0.09176 27 1PY -0.01228 -0.03399 -0.00041 0.04985 -0.02523 28 1PZ -0.00034 -0.00074 0.01130 0.00151 0.00114 29 8 C 1S 0.02732 0.12152 0.00119 -0.31123 0.23147 30 1PX 0.02303 -0.07670 0.00175 0.09368 -0.08852 31 1PY 0.01244 0.03350 0.00042 -0.04830 -0.02764 32 1PZ -0.00036 -0.00074 0.01171 0.00157 -0.00111 33 9 H 1S -0.00036 0.10426 -0.00132 0.01466 0.19212 34 10 H 1S -0.00054 0.09840 -0.00144 0.15386 0.08169 35 11 H 1S -0.00053 0.09836 -0.00144 0.15556 -0.07707 36 12 H 1S -0.00037 0.10396 -0.00132 0.01935 -0.19168 37 13 H 1S 0.01184 0.04500 -0.00525 -0.11981 -0.11316 38 14 H 1S 0.01238 0.04544 -0.00544 -0.12443 0.11051 39 15 S 1S 0.60948 0.01006 0.00569 -0.04777 -0.00016 40 1PX 0.23646 -0.01976 -0.00335 0.07488 0.00024 41 1PY 0.00020 -0.00013 0.00000 0.00103 -0.02436 42 1PZ -0.00117 0.00514 0.45216 0.00180 0.00001 43 1D 0 0.07653 -0.00144 0.00265 0.00792 0.00002 44 1D+1 -0.00209 0.00117 0.10391 0.00045 0.00000 45 1D-1 0.00000 0.00000 0.00024 0.00000 0.00000 46 1D+2 0.02564 0.00046 -0.00098 -0.00018 -0.00001 47 1D-2 0.00016 0.00002 0.00000 -0.00014 0.00245 48 16 O 1S 0.46077 -0.01329 -0.59190 0.03712 0.00005 49 1PX -0.11772 -0.00072 0.12709 0.01154 0.00004 50 1PY -0.00047 -0.00002 0.00043 0.00022 -0.00572 51 1PZ 0.24614 -0.00384 -0.14434 0.00702 0.00001 52 17 O 1S 0.45083 0.00017 0.59829 0.04217 0.00006 53 1PX -0.10941 -0.00370 -0.12526 0.01111 0.00004 54 1PY -0.00046 -0.00003 -0.00044 0.00022 -0.00574 55 1PZ -0.24628 0.00039 -0.15223 -0.00783 -0.00001 56 18 H 1S 0.01182 0.04539 0.00628 -0.12369 0.11016 57 19 H 1S 0.01130 0.04496 0.00602 -0.11911 -0.11281 6 7 8 9 10 O O O O O Eigenvalues -- -0.87301 -0.84759 -0.77436 -0.75099 -0.72451 1 1 C 1S -0.13627 -0.11741 -0.20096 0.04671 0.21274 2 1PX -0.15199 0.24090 -0.08671 -0.06989 -0.14182 3 1PY -0.09042 0.05670 0.29565 -0.12169 0.13020 4 1PZ -0.00125 0.00183 -0.00093 -0.00138 -0.00117 5 2 C 1S 0.12705 -0.12641 -0.20518 0.04203 -0.21151 6 1PX 0.16103 0.23504 -0.08486 -0.06893 0.13982 7 1PY -0.09341 -0.04919 -0.29361 0.12435 0.13333 8 1PZ 0.00132 0.00178 -0.00091 -0.00139 0.00115 9 3 C 1S -0.23034 -0.18039 0.30994 -0.02840 -0.11916 10 1PX 0.17820 -0.12881 -0.03017 0.00666 -0.30600 11 1PY -0.00754 -0.02360 -0.18822 0.07695 -0.00341 12 1PZ 0.00159 -0.00121 -0.00038 -0.00019 -0.00274 13 4 C 1S -0.24159 0.27398 -0.09636 -0.02599 0.26799 14 1PX -0.05689 -0.16476 0.12883 0.03968 -0.07459 15 1PY 0.17590 0.11750 -0.20002 0.02035 -0.17838 16 1PZ -0.00050 -0.00151 0.00114 0.00027 -0.00069 17 5 C 1S 0.25492 0.26173 -0.09997 -0.03144 -0.26812 18 1PX 0.04954 -0.16585 0.12809 0.04073 0.07595 19 1PY 0.17115 -0.12695 0.19828 -0.02378 -0.17928 20 1PZ 0.00042 -0.00152 0.00112 0.00028 0.00071 21 6 C 1S 0.22382 -0.18836 0.31043 -0.02715 0.11765 22 1PX -0.18502 -0.11829 -0.02686 0.01327 0.30655 23 1PY -0.00722 0.02314 0.18775 -0.07695 -0.00383 24 1PZ -0.00166 -0.00112 -0.00035 -0.00012 0.00275 25 7 C 1S -0.38874 0.35561 0.12208 -0.13085 -0.24305 26 1PX 0.04628 0.04730 0.07605 0.06754 -0.14166 27 1PY -0.05587 0.03415 0.13943 -0.10490 -0.10182 28 1PZ 0.00116 -0.00118 -0.00037 -0.00177 -0.00006 29 8 C 1S 0.40256 0.33923 0.12216 -0.12693 0.24100 30 1PX -0.04200 0.05222 0.08025 0.07217 0.14178 31 1PY -0.05869 -0.03169 -0.14004 0.10459 -0.10205 32 1PZ -0.00121 -0.00116 -0.00038 -0.00186 0.00009 33 9 H 1S -0.09951 -0.06523 0.25250 -0.05994 -0.05109 34 10 H 1S -0.13019 0.17160 -0.04903 -0.03903 0.21717 35 11 H 1S 0.13792 0.16459 -0.05160 -0.04309 -0.21783 36 12 H 1S 0.09743 -0.06871 0.25246 -0.05944 0.04907 37 13 H 1S -0.19429 0.18094 0.11313 -0.09206 -0.16441 38 14 H 1S 0.20179 0.17295 0.11382 -0.08949 0.16369 39 15 S 1S 0.00476 0.16681 0.14505 0.48550 -0.00575 40 1PX -0.00433 -0.13442 -0.05031 -0.08281 -0.00029 41 1PY -0.06899 0.00002 -0.00143 -0.00167 -0.10961 42 1PZ -0.00005 -0.00157 -0.00103 -0.00330 0.00005 43 1D 0 -0.00048 -0.01408 -0.00460 -0.00592 -0.00007 44 1D+1 -0.00002 -0.00036 -0.00007 -0.00016 0.00000 45 1D-1 -0.00007 0.00000 0.00000 0.00000 -0.00016 46 1D+2 -0.00007 -0.00346 -0.00444 -0.00471 0.00005 47 1D-2 0.00753 0.00004 0.00011 0.00007 0.00774 48 16 O 1S -0.00374 -0.12824 -0.13162 -0.46288 0.00604 49 1PX -0.00131 -0.04818 -0.04789 -0.16214 0.00203 50 1PY -0.01908 -0.00003 -0.00062 -0.00097 -0.04625 51 1PZ 0.00028 0.01825 0.05211 0.23268 -0.00381 52 17 O 1S -0.00388 -0.13170 -0.13175 -0.46047 0.00596 53 1PX -0.00130 -0.04772 -0.04609 -0.15352 0.00188 54 1PY -0.01919 -0.00003 -0.00062 -0.00096 -0.04641 55 1PZ -0.00028 -0.01860 -0.05250 -0.23335 0.00380 56 18 H 1S 0.20079 0.17124 0.11264 -0.09184 0.16222 57 19 H 1S -0.19340 0.17925 0.11201 -0.09429 -0.16291 11 12 13 14 15 O O O O O Eigenvalues -- -0.62462 -0.57757 -0.57562 -0.56992 -0.55295 1 1 C 1S -0.10230 0.03668 -0.19872 0.00046 0.12711 2 1PX -0.18987 -0.16887 -0.09232 -0.00166 -0.05155 3 1PY 0.02052 0.25836 -0.09740 0.00099 0.04291 4 1PZ -0.00208 0.00292 -0.00170 0.12328 -0.00152 5 2 C 1S -0.10294 0.05545 0.19188 0.00009 -0.12799 6 1PX -0.19295 -0.15642 0.11113 -0.00178 0.05280 7 1PY -0.02138 -0.26782 -0.07333 -0.00084 0.04212 8 1PZ -0.00212 0.00318 0.00177 0.12505 0.00321 9 3 C 1S -0.04682 -0.04117 -0.15287 0.00005 0.04126 10 1PX 0.00668 0.35222 0.00554 0.00078 -0.05232 11 1PY 0.29888 0.00606 0.25343 -0.00034 -0.26595 12 1PZ -0.00013 0.00554 0.00046 0.06802 0.00101 13 4 C 1S -0.02233 0.01302 0.16957 -0.00014 -0.07963 14 1PX 0.30025 -0.24989 -0.11032 -0.00125 -0.00184 15 1PY 0.22020 0.24283 -0.09344 0.00103 0.02547 16 1PZ 0.00258 -0.00083 -0.00088 0.04103 0.00062 17 5 C 1S -0.02015 -0.00448 -0.16946 0.00015 0.07994 18 1PX 0.29962 -0.23494 0.14156 -0.00142 0.00465 19 1PY -0.21708 -0.25282 -0.07002 -0.00091 0.02380 20 1PZ 0.00259 -0.00071 0.00113 0.04076 0.00006 21 6 C 1S -0.04906 -0.02492 0.15616 -0.00019 -0.04138 22 1PX 0.00691 0.35034 -0.04507 0.00086 0.05256 23 1PY -0.29910 0.02012 0.24961 -0.00017 -0.26648 24 1PZ -0.00011 0.00546 -0.00087 0.06716 0.00001 25 7 C 1S 0.08793 -0.04049 -0.00435 0.00038 -0.03132 26 1PX 0.16321 -0.09013 0.23313 -0.00172 -0.00824 27 1PY 0.19138 0.16947 0.11402 0.00042 -0.11323 28 1PZ 0.00035 0.00630 -0.00239 0.19292 -0.00711 29 8 C 1S 0.08569 -0.03931 0.01076 0.00043 0.03216 30 1PX 0.16685 -0.11365 -0.22595 -0.00142 0.00733 31 1PY -0.19155 -0.16043 0.12855 -0.00069 -0.11319 32 1PZ 0.00033 0.00678 0.00229 0.20068 0.00941 33 9 H 1S -0.21711 -0.02497 -0.25648 0.00029 0.21196 34 10 H 1S -0.25542 0.07111 0.18681 0.00010 -0.05058 35 11 H 1S -0.25284 0.05098 -0.19729 0.00040 0.04833 36 12 H 1S -0.21830 0.00029 0.25554 -0.00021 -0.21249 37 13 H 1S 0.13045 0.03251 0.07149 -0.10634 -0.05921 38 14 H 1S 0.13007 0.02630 -0.07357 -0.11064 0.05818 39 15 S 1S -0.01052 -0.06351 0.00293 0.00018 -0.00017 40 1PX -0.05102 0.27187 -0.01160 0.00467 -0.00020 41 1PY -0.00223 0.01543 0.30634 0.00001 0.44514 42 1PZ 0.00049 -0.00391 0.00034 0.33803 -0.00057 43 1D 0 -0.00148 -0.02051 0.00094 0.00031 -0.00004 44 1D+1 0.00003 -0.00095 0.00008 0.07674 -0.00023 45 1D-1 0.00000 0.00000 0.00001 0.00000 -0.00056 46 1D+2 -0.00709 0.02241 -0.00098 -0.00002 -0.00016 47 1D-2 0.00000 0.00116 0.02649 -0.00001 0.06064 48 16 O 1S 0.03684 -0.10304 0.00404 0.30314 -0.00087 49 1PX -0.00582 0.12134 -0.00564 0.37700 -0.00149 50 1PY -0.00145 0.01342 0.27869 0.00130 0.47991 51 1PZ -0.05309 0.22117 -0.00861 -0.34221 0.00187 52 17 O 1S 0.03483 -0.09046 0.00317 -0.31264 0.00016 53 1PX -0.00895 0.13952 -0.00678 -0.35841 -0.00017 54 1PY -0.00146 0.01332 0.27589 -0.00133 0.47181 55 1PZ 0.05119 -0.20194 0.00741 -0.36675 -0.00035 56 18 H 1S 0.12857 0.03460 -0.06848 0.11095 0.06875 57 19 H 1S 0.12902 0.04003 0.06626 0.10633 -0.06721 16 17 18 19 20 O O O O O Eigenvalues -- -0.54877 -0.54099 -0.51856 -0.51438 -0.50847 1 1 C 1S -0.00300 -0.01838 0.04652 0.00059 -0.04154 2 1PX 0.01544 0.16358 0.23312 0.00033 0.24893 3 1PY -0.01128 -0.07488 0.04508 0.00064 0.25710 4 1PZ 0.30760 -0.02707 0.00046 0.14141 0.00171 5 2 C 1S -0.00257 -0.02032 -0.04478 -0.00063 -0.04420 6 1PX 0.01508 0.16583 -0.23837 -0.00024 0.24450 7 1PY 0.01127 0.07630 0.05221 0.00042 -0.25351 8 1PZ 0.31116 -0.02738 -0.00078 -0.12748 0.00181 9 3 C 1S -0.00063 -0.01078 0.08255 0.00067 0.02601 10 1PX -0.02843 -0.22438 -0.05321 -0.00009 -0.00599 11 1PY 0.00454 0.03218 0.36852 0.00203 -0.09089 12 1PZ 0.18895 -0.02036 0.00023 -0.07418 -0.00041 13 4 C 1S 0.00183 0.01756 0.00102 -0.00015 0.04933 14 1PX 0.02111 0.18633 0.28327 0.00253 0.20321 15 1PY -0.01307 -0.10111 0.02417 0.00038 0.34810 16 1PZ 0.12680 -0.01116 0.00272 -0.02270 0.00146 17 5 C 1S 0.00158 0.01879 -0.00227 0.00019 0.04993 18 1PX 0.02092 0.18726 -0.28843 -0.00241 0.19377 19 1PY 0.01314 0.10233 0.03372 0.00014 -0.34577 20 1PZ 0.12620 -0.01110 -0.00293 0.03148 0.00137 21 6 C 1S -0.00054 -0.01082 -0.08335 -0.00066 0.02263 22 1PX -0.02858 -0.22318 0.04925 -0.00006 -0.00265 23 1PY -0.00366 -0.04000 0.36688 0.00208 0.10133 24 1PZ 0.18707 -0.02017 -0.00048 0.08489 -0.00046 25 7 C 1S 0.00620 0.04412 -0.00820 0.00083 -0.00107 26 1PX -0.01191 -0.11108 -0.18601 -0.00536 -0.22810 27 1PY 0.00042 0.02581 -0.19283 -0.00161 -0.22870 28 1PZ 0.39796 -0.03487 -0.00762 0.53640 -0.00267 29 8 C 1S 0.00610 0.04457 0.00802 -0.00082 0.00033 30 1PX -0.01195 -0.11320 0.19197 0.00504 -0.22301 31 1PY -0.00007 -0.02810 -0.19863 -0.00149 0.22325 32 1PZ 0.41222 -0.03616 0.00746 -0.52619 -0.00216 33 9 H 1S -0.00348 -0.02826 -0.22345 -0.00113 0.07892 34 10 H 1S -0.00803 -0.06977 -0.19132 -0.00174 -0.23689 35 11 H 1S -0.00811 -0.07002 0.19804 0.00156 -0.22865 36 12 H 1S -0.00270 -0.03299 0.22155 0.00117 0.08472 37 13 H 1S -0.21803 0.03990 -0.09925 -0.31276 -0.12149 38 14 H 1S -0.22648 0.04143 0.10269 0.30729 -0.11868 39 15 S 1S -0.01006 -0.12948 -0.00122 -0.00001 0.02054 40 1PX 0.03165 0.39779 0.00273 0.00002 -0.04378 41 1PY -0.00178 -0.00275 0.10433 0.00769 -0.00024 42 1PZ -0.12866 0.01161 0.00001 0.00025 -0.00004 43 1D 0 -0.00632 -0.09586 -0.00129 -0.00003 0.02586 44 1D+1 -0.05937 0.00551 -0.00001 0.00045 0.00034 45 1D-1 -0.00042 0.00004 -0.00074 0.01600 0.00000 46 1D+2 0.00430 0.05573 0.00034 0.00001 -0.00393 47 1D-2 -0.00028 -0.00049 0.02644 0.00258 -0.00012 48 16 O 1S -0.12807 -0.08669 -0.00047 0.00031 0.00402 49 1PX -0.13150 0.37583 0.00374 0.00042 -0.07533 50 1PY -0.00205 -0.00369 0.15620 -0.01981 -0.00038 51 1PZ 0.21374 0.32102 0.00270 -0.00095 -0.03524 52 17 O 1S 0.11332 -0.09984 -0.00041 -0.00032 0.00288 53 1PX 0.17265 0.36175 0.00380 -0.00027 -0.07562 54 1PY -0.00200 -0.00359 0.15027 0.04594 -0.00039 55 1PZ 0.17055 -0.32964 -0.00240 -0.00108 0.02861 56 18 H 1S 0.23006 0.00216 0.10908 -0.30536 -0.11847 57 19 H 1S 0.22205 0.00212 -0.10589 0.31069 -0.12182 21 22 23 24 25 O O O O O Eigenvalues -- -0.46298 -0.45757 -0.45194 -0.45018 -0.44345 1 1 C 1S -0.00001 0.00058 0.00958 -0.00097 -0.00989 2 1PX -0.00184 -0.00285 0.29949 -0.00402 -0.04532 3 1PY -0.00014 0.00060 -0.02971 -0.01472 -0.33447 4 1PZ 0.20521 -0.00866 0.00261 0.02254 -0.00121 5 2 C 1S -0.00002 -0.00058 -0.00938 -0.00082 -0.00835 6 1PX -0.00188 0.00281 -0.29732 -0.00300 -0.04102 7 1PY 0.00014 0.00050 -0.02552 0.01478 0.33451 8 1PZ 0.20803 0.00849 -0.00253 0.02260 -0.00117 9 3 C 1S 0.00007 0.00046 -0.02994 0.00155 0.01420 10 1PX -0.00307 -0.00431 0.32646 0.00256 0.02326 11 1PY -0.00047 0.00061 -0.01460 -0.01535 -0.30015 12 1PZ 0.35850 0.00661 0.00304 0.06843 -0.00432 13 4 C 1S 0.00002 -0.00030 0.02055 -0.00082 -0.01288 14 1PX -0.00391 0.00465 -0.34181 -0.00268 -0.02726 15 1PY 0.00066 -0.00003 0.00308 0.01746 0.31202 16 1PZ 0.43792 0.00242 -0.00292 0.09568 -0.00716 17 5 C 1S 0.00002 0.00029 -0.02032 -0.00077 -0.01278 18 1PX -0.00391 -0.00466 0.34265 -0.00371 -0.03087 19 1PY -0.00064 0.00015 -0.00272 -0.01747 -0.31226 20 1PZ 0.43694 -0.00286 0.00314 0.09561 -0.00718 21 6 C 1S 0.00007 -0.00047 0.03014 0.00146 0.01395 22 1PX -0.00305 0.00430 -0.32696 0.00355 0.02683 23 1PY 0.00049 0.00047 -0.00931 0.01541 0.30067 24 1PZ 0.35620 -0.00695 -0.00289 0.06836 -0.00431 25 7 C 1S -0.00051 -0.00108 0.09671 0.00018 -0.00342 26 1PX 0.00205 0.00278 -0.17094 0.01689 0.24721 27 1PY -0.00054 0.00051 -0.25560 -0.00328 0.02653 28 1PZ -0.25582 -0.02595 -0.00187 -0.07438 0.00830 29 8 C 1S -0.00050 0.00109 -0.09731 0.00059 -0.00120 30 1PX 0.00197 -0.00287 0.17487 0.01643 0.24511 31 1PY 0.00050 0.00044 -0.25424 0.00466 -0.01734 32 1PZ -0.24914 0.02620 0.00175 -0.07459 0.00833 33 9 H 1S 0.00045 -0.00022 -0.00294 0.01372 0.26310 34 10 H 1S -0.00024 -0.00349 0.25673 -0.00651 -0.12066 35 11 H 1S -0.00023 0.00358 -0.26047 -0.00566 -0.11670 36 12 H 1S 0.00045 0.00008 0.00900 0.01370 0.26313 37 13 H 1S 0.16027 0.01414 -0.08142 0.04648 0.03806 38 14 H 1S 0.15644 -0.01424 0.08148 0.04619 0.03534 39 15 S 1S 0.00102 -0.00002 0.00017 0.00593 0.06046 40 1PX 0.00018 0.00000 -0.00009 -0.00936 -0.05071 41 1PY 0.00000 0.00455 0.01372 -0.00006 -0.00034 42 1PZ -0.01593 0.00012 0.00010 0.08494 -0.00543 43 1D 0 -0.00199 0.00003 -0.00053 -0.01077 -0.09337 44 1D+1 0.05386 -0.00066 -0.00024 -0.18260 0.01065 45 1D-1 0.00021 0.19921 0.00219 -0.00058 0.00005 46 1D+2 0.00012 -0.00001 -0.00006 0.00316 0.01398 47 1D-2 0.00000 -0.00213 -0.00189 0.00007 0.00067 48 16 O 1S 0.00649 -0.00005 0.00008 -0.00057 0.01745 49 1PX -0.07241 0.00213 0.00172 0.48568 0.17159 50 1PY -0.00037 -0.68972 0.00275 0.00175 0.00149 51 1PZ -0.12618 0.00023 0.00061 0.47933 -0.02578 52 17 O 1S -0.00585 0.00003 0.00009 0.00567 0.01805 53 1PX 0.08962 -0.00232 0.00044 -0.46869 0.22633 54 1PY 0.00039 0.69427 0.01777 -0.00147 0.00189 55 1PZ -0.12664 0.00017 0.00069 0.47229 -0.01704 56 18 H 1S -0.15668 0.01426 0.08131 -0.04551 0.04296 57 19 H 1S -0.16053 -0.01412 -0.08145 -0.04496 0.04559 26 27 28 29 30 O O O O V Eigenvalues -- -0.40351 -0.35706 -0.34086 -0.32481 -0.08180 1 1 C 1S -0.02633 0.00004 0.00021 -0.02640 0.05145 2 1PX -0.05108 -0.00258 -0.00425 0.05472 0.03752 3 1PY 0.18865 0.00008 -0.00072 0.03542 -0.03410 4 1PZ 0.00205 0.26289 0.49437 0.00060 -0.00009 5 2 C 1S -0.02531 -0.00005 0.00019 0.02791 0.05167 6 1PX -0.05223 0.00261 -0.00419 -0.05268 0.03767 7 1PY -0.18880 0.00004 0.00072 0.03707 0.03434 8 1PZ 0.00213 -0.26875 0.49268 -0.00036 -0.00007 9 3 C 1S 0.03542 -0.00008 -0.00027 0.04125 -0.05119 10 1PX 0.09071 0.00497 -0.00108 0.08730 -0.07122 11 1PY 0.11342 -0.00006 -0.00035 0.01416 -0.03592 12 1PZ -0.00095 -0.57746 0.06993 -0.00017 -0.00119 13 4 C 1S -0.00645 0.00001 0.00004 -0.00942 0.01158 14 1PX -0.02993 0.00255 0.00420 -0.04578 0.01749 15 1PY -0.06780 0.00000 0.00005 0.00975 -0.00274 16 1PZ -0.00533 -0.27711 -0.45548 -0.00102 0.00055 17 5 C 1S -0.00625 -0.00001 0.00003 0.00981 0.01156 18 1PX -0.02763 -0.00262 0.00413 0.04665 0.01740 19 1PY 0.06785 0.00002 -0.00008 0.00989 0.00280 20 1PZ -0.00534 0.28365 -0.45137 0.00084 0.00057 21 6 C 1S 0.03457 0.00009 -0.00024 -0.04259 -0.05111 22 1PX 0.08777 -0.00494 -0.00108 -0.08990 -0.07127 23 1PY -0.11295 -0.00005 0.00034 0.01498 0.03545 24 1PZ -0.00105 0.57753 0.07719 0.00020 -0.00117 25 7 C 1S 0.06703 0.00008 -0.00088 -0.17231 -0.17063 26 1PX 0.14679 0.00125 -0.00061 -0.41593 -0.33840 27 1PY -0.26674 -0.00096 0.00141 0.43200 0.34177 28 1PZ 0.00559 -0.08957 -0.14100 -0.00506 -0.00134 29 8 C 1S 0.07007 -0.00004 -0.00099 0.16916 -0.17153 30 1PX 0.15579 -0.00117 -0.00090 0.40564 -0.33777 31 1PY 0.27801 -0.00087 -0.00170 0.42483 -0.34385 32 1PZ 0.00580 0.09039 -0.13882 0.00480 -0.00125 33 9 H 1S -0.08428 -0.00005 0.00021 0.01113 0.00793 34 10 H 1S 0.05057 -0.00008 -0.00015 0.03140 -0.01405 35 11 H 1S 0.04867 0.00009 -0.00012 -0.03206 -0.01401 36 12 H 1S -0.08465 0.00004 0.00021 -0.01057 0.00791 37 13 H 1S -0.07809 0.06666 0.11403 0.07518 0.03282 38 14 H 1S -0.08068 -0.06755 0.11279 -0.07360 0.03242 39 15 S 1S 0.28879 0.00004 -0.00116 -0.00541 0.44678 40 1PX -0.27068 -0.00003 0.00077 0.00387 -0.06996 41 1PY -0.00206 0.00087 0.00006 -0.24380 0.00085 42 1PZ -0.00381 0.00006 -0.00496 0.00009 -0.00949 43 1D 0 -0.23650 -0.00002 0.00071 0.00261 -0.15263 44 1D+1 0.00503 -0.00007 0.00471 -0.00009 0.00685 45 1D-1 0.00001 -0.00035 0.00003 0.00060 0.00001 46 1D+2 0.02636 0.00000 -0.00007 0.00047 -0.07805 47 1D-2 0.00162 -0.00052 -0.00003 0.11862 -0.00123 48 16 O 1S 0.04673 0.00002 -0.00139 -0.00008 -0.04406 49 1PX 0.43062 -0.00021 0.01374 -0.00443 0.16376 50 1PY 0.00389 -0.00503 0.00002 0.22761 0.00016 51 1PZ -0.10048 -0.00004 0.00069 0.00281 -0.28086 52 17 O 1S 0.04739 -0.00001 0.00137 -0.00010 -0.03973 53 1PX 0.44342 0.00029 -0.01589 -0.00428 0.14405 54 1PY 0.00409 0.00282 -0.00016 0.23205 0.00011 55 1PZ 0.10473 0.00000 -0.00063 -0.00293 0.28165 56 18 H 1S -0.07409 0.06783 -0.11194 -0.07090 0.03541 57 19 H 1S -0.07173 -0.06698 -0.11328 0.07225 0.03572 31 32 33 34 35 V V V V V Eigenvalues -- -0.00460 0.00833 0.01146 0.06334 0.07932 1 1 C 1S 0.01216 0.00020 -0.00052 -0.01292 0.00233 2 1PX 0.02704 0.00277 -0.00483 0.02053 -0.00108 3 1PY 0.05159 0.00024 -0.00020 0.00861 0.00003 4 1PZ 0.00371 -0.30241 0.49449 0.00026 0.00113 5 2 C 1S -0.01266 0.00023 0.00052 -0.01307 0.00237 6 1PX -0.02859 0.00299 0.00471 0.02037 -0.00102 7 1PY 0.05229 -0.00028 -0.00021 -0.00688 -0.00025 8 1PZ -0.00380 -0.32408 -0.47997 0.00026 0.00090 9 3 C 1S 0.02741 -0.00015 -0.00024 0.02473 -0.00263 10 1PX 0.03324 -0.00512 -0.00026 0.03300 -0.00328 11 1PY 0.01772 -0.00006 -0.00018 0.01621 -0.00178 12 1PZ 0.00086 0.56720 -0.01289 0.00032 -0.00081 13 4 C 1S -0.00640 0.00008 -0.00001 -0.00227 0.00045 14 1PX -0.01184 0.00247 -0.00445 -0.00029 0.00022 15 1PY 0.00919 -0.00008 -0.00012 0.00018 -0.00017 16 1PZ 0.00301 -0.26521 0.50810 -0.00003 0.00024 17 5 C 1S 0.00628 0.00008 0.00000 -0.00213 0.00043 18 1PX 0.01163 0.00265 0.00435 -0.00005 0.00019 19 1PY 0.00917 0.00006 -0.00015 0.00012 0.00012 20 1PZ -0.00310 -0.28578 -0.49705 0.00003 0.00075 21 6 C 1S -0.02769 -0.00012 0.00025 0.02397 -0.00254 22 1PX -0.03375 -0.00509 0.00048 0.03224 -0.00320 23 1PY 0.01768 0.00007 -0.00018 -0.01543 0.00169 24 1PZ -0.00068 0.56614 -0.01098 0.00028 -0.00120 25 7 C 1S -0.11627 0.00001 0.00072 0.07484 -0.00683 26 1PX -0.17669 0.00019 0.00076 0.14283 -0.01243 27 1PY 0.17810 0.00027 -0.00152 -0.12133 0.01225 28 1PZ -0.00019 0.00856 -0.01856 0.00062 -0.00153 29 8 C 1S 0.11604 -0.00005 -0.00071 0.07791 -0.00708 30 1PX 0.17386 0.00011 -0.00073 0.14639 -0.01267 31 1PY 0.17711 -0.00039 -0.00151 0.12644 -0.01275 32 1PZ 0.00010 0.00902 0.01760 0.00060 -0.00162 33 9 H 1S 0.00767 0.00003 -0.00002 -0.00293 0.00016 34 10 H 1S 0.00967 -0.00003 -0.00006 0.00716 -0.00079 35 11 H 1S -0.00972 -0.00002 0.00006 0.00688 -0.00076 36 12 H 1S -0.00751 0.00004 0.00002 -0.00321 0.00019 37 13 H 1S -0.00607 -0.04595 0.06982 -0.00317 0.02977 38 14 H 1S 0.00718 -0.04906 -0.06768 -0.00241 0.03067 39 15 S 1S -0.00163 0.00028 0.00002 0.12918 -0.00200 40 1PX -0.00530 0.00009 0.00006 0.75643 -0.04857 41 1PY 0.78323 -0.00022 -0.00500 0.00536 -0.00028 42 1PZ -0.00002 0.00563 0.00008 0.04780 0.76029 43 1D 0 0.00077 -0.00016 -0.00001 -0.16950 -0.00342 44 1D+1 -0.00002 -0.00310 -0.00005 -0.02095 -0.40098 45 1D-1 -0.00309 -0.00005 -0.00104 -0.00013 -0.00151 46 1D+2 0.00191 -0.00002 -0.00002 -0.16629 0.01217 47 1D-2 -0.07533 0.00002 0.00037 -0.00085 0.00003 48 16 O 1S 0.00062 0.00124 0.00001 -0.10765 0.16318 49 1PX 0.00089 -0.00271 -0.00005 -0.08375 -0.28543 50 1PY -0.32879 0.00006 0.00122 -0.00129 -0.00082 51 1PZ 0.00236 0.00078 -0.00001 -0.32843 0.15001 52 17 O 1S 0.00060 -0.00136 -0.00002 -0.12394 -0.15249 53 1PX 0.00103 0.00280 0.00003 -0.06142 0.29011 54 1PY -0.32945 0.00013 0.00284 -0.00118 0.00095 55 1PZ -0.00231 0.00127 0.00004 0.34167 0.12712 56 18 H 1S 0.00544 0.04880 0.06731 -0.00948 -0.03098 57 19 H 1S -0.00432 0.04571 -0.06946 -0.00997 -0.02989 36 37 38 39 40 V V V V V Eigenvalues -- 0.09392 0.14155 0.14446 0.17523 0.17550 1 1 C 1S -0.00084 0.12649 0.10391 -0.21741 0.45360 2 1PX -0.00395 0.37195 0.18627 -0.14044 0.07963 3 1PY -0.00007 0.04741 0.44355 0.22673 0.12762 4 1PZ 0.40457 0.00369 0.00271 -0.00173 0.00158 5 2 C 1S 0.00085 0.14875 -0.08079 0.49593 0.05191 6 1PX 0.00395 0.40720 -0.11251 0.13809 -0.07523 7 1PY -0.00009 -0.12794 0.42822 0.01293 -0.26080 8 1PZ -0.40326 0.00425 -0.00199 0.00224 -0.00055 9 3 C 1S -0.00035 -0.03005 0.10936 -0.06597 0.08676 10 1PX -0.00375 0.24568 0.04828 -0.33469 -0.23249 11 1PY -0.00021 -0.05485 0.18604 0.07691 -0.09615 12 1PZ 0.39774 0.00193 0.00095 -0.00344 -0.00212 13 4 C 1S 0.00016 0.10685 -0.01745 0.07812 -0.04941 14 1PX 0.00380 0.20664 -0.06782 -0.19164 -0.22402 15 1PY -0.00012 -0.09802 0.21400 0.25838 -0.11126 16 1PZ -0.40928 0.00196 -0.00092 -0.00150 -0.00204 17 5 C 1S -0.00015 0.10041 0.03829 -0.08521 0.04206 18 1PX -0.00380 0.18876 0.10844 -0.09103 -0.27585 19 1PY -0.00010 0.05879 0.23057 0.23382 -0.15260 20 1PZ 0.40979 0.00172 0.00128 -0.00097 -0.00231 21 6 C 1S 0.00035 -0.00845 -0.11334 0.10685 -0.01401 22 1PX 0.00377 0.24975 0.00417 -0.02261 -0.40239 23 1PY -0.00023 0.02145 0.19294 0.12132 -0.01150 24 1PZ -0.39890 0.00210 -0.00052 0.00001 -0.00397 25 7 C 1S 0.00014 -0.16634 -0.10858 0.09902 -0.10991 26 1PX -0.00089 0.28594 0.32650 -0.09526 0.29138 27 1PY -0.00075 0.21309 0.17918 -0.07366 0.17463 28 1PZ 0.01858 0.00215 0.00184 -0.00264 0.00130 29 8 C 1S -0.00013 -0.18589 0.07374 -0.14236 0.02828 30 1PX 0.00091 0.34819 -0.26751 0.29337 0.07188 31 1PY -0.00077 -0.24490 0.13471 -0.18293 -0.03029 32 1PZ -0.01944 0.00247 -0.00133 0.00241 -0.00186 33 9 H 1S 0.00011 -0.04912 0.14639 0.15765 -0.19196 34 10 H 1S -0.00015 0.07002 0.09776 -0.11955 -0.24069 35 11 H 1S 0.00015 0.08646 -0.07981 -0.14258 -0.23147 36 12 H 1S -0.00011 -0.02241 -0.15271 -0.24465 0.02967 37 13 H 1S 0.07108 -0.04360 -0.08836 -0.02457 -0.05801 38 14 H 1S -0.07141 -0.06084 0.07972 -0.03640 -0.05344 39 15 S 1S 0.00000 -0.01006 -0.00063 -0.00678 -0.01194 40 1PX 0.00000 -0.03360 -0.00401 0.00385 0.00666 41 1PY -0.00028 0.00652 -0.05691 0.01538 -0.00819 42 1PZ -0.00024 -0.00092 0.00001 -0.00073 -0.00127 43 1D 0 0.00000 0.00787 0.00122 -0.00393 -0.00684 44 1D+1 0.00013 -0.00001 -0.00006 0.00037 0.00064 45 1D-1 -0.00050 -0.00013 0.00114 -0.00060 0.00032 46 1D+2 0.00000 -0.01083 -0.00096 -0.00673 -0.01189 47 1D-2 0.00004 0.00314 -0.02685 0.00942 -0.00452 48 16 O 1S -0.00005 0.00540 0.00060 0.00049 0.00089 49 1PX 0.00008 0.00419 0.00057 -0.00228 -0.00404 50 1PY -0.00039 -0.00228 0.01968 -0.00409 0.00208 51 1PZ -0.00004 0.01432 0.00154 0.00214 0.00386 52 17 O 1S 0.00005 0.00557 0.00058 0.00078 0.00140 53 1PX -0.00008 0.00441 0.00066 -0.00263 -0.00464 54 1PY 0.00057 -0.00221 0.01910 -0.00375 0.00190 55 1PZ -0.00004 -0.01437 -0.00150 -0.00245 -0.00440 56 18 H 1S 0.07079 -0.06020 0.07891 -0.03658 -0.04941 57 19 H 1S -0.07048 -0.04315 -0.08757 -0.02140 -0.05636 41 42 43 44 45 V V V V V Eigenvalues -- 0.18012 0.18258 0.19087 0.19363 0.19599 1 1 C 1S 0.22057 -0.22241 -0.17947 0.00360 -0.00311 2 1PX 0.08126 0.33627 0.29044 0.00103 0.00227 3 1PY -0.38355 -0.01564 -0.12854 -0.00025 0.00710 4 1PZ 0.00032 0.00352 0.00248 -0.02118 -0.11402 5 2 C 1S -0.22488 0.22620 -0.17845 0.00057 0.00418 6 1PX -0.07929 -0.33764 0.28662 0.00268 -0.00115 7 1PY -0.38023 -0.02041 0.12956 -0.00459 0.00593 8 1PZ -0.00023 -0.00359 0.00241 -0.08425 0.08039 9 3 C 1S 0.09209 -0.03795 0.36200 0.00075 0.00108 10 1PX -0.21823 -0.40293 0.01023 -0.00090 -0.00139 11 1PY 0.07089 -0.10976 0.34216 -0.00179 0.00084 12 1PZ -0.00213 -0.00340 0.00029 0.03352 -0.02874 13 4 C 1S 0.05996 -0.24904 -0.18171 0.00301 -0.00518 14 1PX -0.13302 -0.21207 -0.25717 -0.00106 -0.00200 15 1PY 0.43646 -0.15185 0.11770 0.00137 -0.00536 16 1PZ -0.00113 -0.00202 -0.00239 -0.01069 0.01069 17 5 C 1S -0.06001 0.25212 -0.17508 -0.00069 0.00593 18 1PX 0.13626 0.21696 -0.25217 -0.00216 0.00111 19 1PY 0.43760 -0.14861 -0.12234 0.00265 -0.00493 20 1PZ 0.00115 0.00207 -0.00233 -0.00218 -0.01473 21 6 C 1S -0.09365 0.03328 0.35911 0.00088 -0.00048 22 1PX 0.22390 0.40407 0.01778 -0.00178 0.00077 23 1PY 0.07166 -0.10204 -0.34279 0.00121 0.00179 24 1PZ 0.00215 0.00344 0.00036 0.01014 0.04254 25 7 C 1S -0.08913 -0.00201 -0.03136 -0.00633 -0.00794 26 1PX 0.01796 0.05009 -0.00247 -0.00153 -0.00470 27 1PY 0.00552 0.08538 0.06800 -0.00329 -0.00746 28 1PZ 0.00380 -0.00203 0.00048 0.29402 0.57248 29 8 C 1S 0.09190 -0.00049 -0.03047 -0.00987 0.00293 30 1PX -0.02077 -0.04841 -0.00297 -0.00383 0.00281 31 1PY 0.00525 0.08596 -0.06745 0.00703 -0.00416 32 1PZ -0.00435 0.00254 0.00061 0.57165 -0.29541 33 9 H 1S -0.00443 -0.08949 0.05119 -0.00255 -0.00003 34 10 H 1S 0.06736 -0.06715 -0.01704 -0.00274 -0.00012 35 11 H 1S -0.06193 0.06718 -0.01721 -0.00265 -0.00150 36 12 H 1S 0.00644 0.08785 0.05457 -0.00204 -0.00147 37 13 H 1S 0.07206 -0.05979 -0.00887 0.25315 0.47962 38 14 H 1S -0.07374 0.06179 -0.00889 0.48441 -0.24369 39 15 S 1S 0.00011 -0.00009 0.01104 0.00069 0.00023 40 1PX 0.00020 0.00023 -0.02466 -0.00183 -0.00055 41 1PY 0.01055 0.00406 -0.00004 -0.00033 0.00106 42 1PZ 0.00002 -0.00003 0.00096 -0.03593 -0.01079 43 1D 0 -0.00017 -0.00014 0.01808 0.00407 0.00126 44 1D+1 0.00000 0.00001 -0.00092 0.01188 0.00366 45 1D-1 -0.00026 -0.00001 0.00000 -0.00902 0.02974 46 1D+2 0.00022 0.00011 -0.00404 -0.00171 -0.00051 47 1D-2 0.01396 0.00628 -0.00025 -0.00116 0.00362 48 16 O 1S -0.00003 -0.00003 0.00126 -0.00731 -0.00218 49 1PX -0.00005 -0.00004 0.00855 0.01266 0.00378 50 1PY -0.00539 -0.00184 0.00003 -0.00074 0.00269 51 1PZ -0.00012 -0.00005 0.00177 -0.00651 -0.00193 52 17 O 1S -0.00004 -0.00001 0.00078 0.00734 0.00218 53 1PX -0.00005 -0.00006 0.00929 -0.00974 -0.00288 54 1PY -0.00530 -0.00185 0.00003 0.00121 -0.00416 55 1PZ 0.00012 0.00004 -0.00110 -0.00723 -0.00212 56 18 H 1S -0.06713 0.05724 -0.00995 -0.46687 0.23706 57 19 H 1S 0.06633 -0.05606 -0.00971 -0.24260 -0.46414 46 47 48 49 50 V V V V V Eigenvalues -- 0.20557 0.21202 0.22005 0.22189 0.22356 1 1 C 1S -0.01390 0.09198 -0.02938 -0.02400 0.11452 2 1PX 0.25090 -0.03474 -0.02763 -0.08050 0.02310 3 1PY -0.06549 0.10456 -0.04510 -0.04776 0.10212 4 1PZ 0.00132 -0.00072 -0.00070 -0.00212 0.00093 5 2 C 1S 0.01516 0.09044 -0.03758 0.05023 0.09303 6 1PX -0.24519 -0.04404 -0.08062 0.05665 0.01179 7 1PY -0.06854 -0.10178 0.08647 -0.05312 -0.08757 8 1PZ -0.00127 -0.00085 -0.00191 0.00166 0.00039 9 3 C 1S -0.29254 -0.26158 0.11392 0.11448 0.08106 10 1PX 0.06929 -0.13854 -0.02674 -0.05615 -0.19579 11 1PY -0.11803 0.28101 -0.12900 -0.21066 -0.04485 12 1PZ 0.00016 -0.00113 0.00022 -0.00084 -0.00184 13 4 C 1S 0.42456 -0.13746 -0.09395 -0.09459 -0.26556 14 1PX 0.02669 0.07640 0.03292 0.20437 0.08243 15 1PY 0.04655 0.07244 0.06058 0.23289 0.18710 16 1PZ 0.00050 0.00063 0.00016 0.00192 0.00073 17 5 C 1S -0.42429 -0.13943 -0.11661 -0.07038 -0.26688 18 1PX -0.03063 0.07946 0.10950 -0.11739 0.16266 19 1PY 0.04659 -0.08148 -0.13629 0.09094 -0.25396 20 1PZ -0.00053 0.00067 0.00091 -0.00119 0.00150 21 6 C 1S 0.29559 -0.25260 0.15501 -0.01998 0.09586 22 1PX -0.06908 -0.13819 -0.03299 -0.04160 -0.19979 23 1PY -0.12083 -0.27663 0.19014 -0.10709 0.11694 24 1PZ -0.00015 -0.00113 -0.00007 0.00010 -0.00203 25 7 C 1S 0.02334 0.08631 0.22605 0.34036 -0.26223 26 1PX 0.08004 0.06580 -0.00905 -0.01237 0.04651 27 1PY 0.13981 0.09716 0.15120 0.24343 -0.15381 28 1PZ 0.00569 0.00497 0.00503 0.00753 -0.00463 29 8 C 1S -0.03376 0.10238 0.39649 -0.24717 -0.15993 30 1PX -0.07844 0.06252 -0.02111 0.02337 0.04142 31 1PY 0.14383 -0.10494 -0.26822 0.16878 0.07956 32 1PZ -0.00569 0.00520 0.00868 -0.00515 -0.00242 33 9 H 1S 0.11982 0.44745 -0.18488 -0.26733 -0.10079 34 10 H 1S -0.29289 0.18511 0.11592 0.31997 0.31797 35 11 H 1S 0.28955 0.19320 0.22399 -0.08178 0.40667 36 12 H 1S -0.12028 0.43652 -0.27189 0.11224 -0.17571 37 13 H 1S -0.08769 -0.11290 -0.20329 -0.31735 0.22454 38 14 H 1S 0.09595 -0.12586 -0.35832 0.22587 0.12801 39 15 S 1S 0.00001 -0.00477 0.00405 0.00012 -0.00451 40 1PX -0.00004 0.00307 -0.00317 -0.00070 0.00181 41 1PY 0.00035 0.00028 0.00132 -0.00388 0.00055 42 1PZ 0.00003 -0.00118 -0.00134 -0.00021 0.00061 43 1D 0 0.00010 -0.00834 0.00336 0.00076 -0.00463 44 1D+1 -0.00002 0.00064 0.00064 0.00007 -0.00033 45 1D-1 0.00108 -0.00009 -0.00111 0.00397 -0.00072 46 1D+2 0.00044 -0.01274 -0.02679 -0.00598 0.01284 47 1D-2 0.00806 0.00109 0.00263 -0.00477 -0.00003 48 16 O 1S -0.00002 0.00083 0.00064 0.00020 -0.00001 49 1PX 0.00008 -0.00366 -0.00092 -0.00008 0.00002 50 1PY -0.00061 -0.00027 -0.00157 0.00474 -0.00070 51 1PZ -0.00006 0.00275 0.00249 0.00073 -0.00051 52 17 O 1S -0.00003 0.00129 0.00113 0.00027 -0.00023 53 1PX 0.00010 -0.00432 -0.00177 -0.00019 0.00047 54 1PY -0.00091 -0.00025 -0.00128 0.00372 -0.00051 55 1PZ 0.00007 -0.00318 -0.00270 -0.00076 0.00054 56 18 H 1S 0.10470 -0.13422 -0.37469 0.23577 0.13324 57 19 H 1S -0.09638 -0.12077 -0.21272 -0.33146 0.23394 51 52 53 54 55 V V V V V Eigenvalues -- 0.22621 0.23092 0.23812 0.23985 0.24135 1 1 C 1S 0.02491 0.13923 0.00464 -0.00070 -0.00091 2 1PX 0.15523 -0.18227 -0.00856 0.00084 0.00855 3 1PY -0.15235 -0.17539 0.01992 0.00003 -0.00489 4 1PZ 0.00158 -0.00203 0.00044 0.00363 -0.00019 5 2 C 1S -0.02418 -0.14491 -0.00523 0.00075 -0.00086 6 1PX -0.15318 0.17832 0.00884 -0.00085 0.00906 7 1PY -0.15316 -0.16697 0.02049 -0.00003 0.00416 8 1PZ -0.00155 0.00194 -0.00045 -0.00361 -0.00018 9 3 C 1S -0.29977 0.03086 0.01655 -0.00073 0.00578 10 1PX -0.02857 0.00126 0.00623 -0.00028 0.00174 11 1PY 0.13108 0.32121 -0.00129 -0.00064 0.00253 12 1PZ -0.00028 -0.00008 0.00021 0.00110 0.00010 13 4 C 1S -0.18300 -0.08966 0.00299 0.00013 -0.00123 14 1PX 0.31907 -0.24599 -0.01100 0.00078 -0.00201 15 1PY -0.07091 -0.18628 0.00078 0.00025 0.00082 16 1PZ 0.00284 -0.00220 -0.00014 -0.00026 -0.00004 17 5 C 1S 0.17700 0.09427 -0.00288 -0.00015 -0.00104 18 1PX -0.31639 0.24639 0.01078 -0.00077 -0.00185 19 1PY -0.07820 -0.18153 0.00095 0.00023 -0.00096 20 1PZ -0.00281 0.00221 0.00013 0.00027 -0.00004 21 6 C 1S 0.30690 -0.02857 -0.01615 0.00070 0.00585 22 1PX 0.02469 0.00246 -0.00580 0.00025 0.00189 23 1PY 0.13721 0.32597 -0.00162 -0.00063 -0.00211 24 1PZ 0.00024 0.00012 -0.00020 -0.00111 0.00010 25 7 C 1S -0.02818 0.22014 0.01928 -0.00273 -0.00358 26 1PX 0.02559 -0.02952 0.04272 -0.00167 -0.01442 27 1PY 0.03786 0.13685 -0.02388 -0.00074 0.03130 28 1PZ -0.00021 0.00279 -0.00221 -0.01805 0.00235 29 8 C 1S 0.02650 -0.19040 -0.02096 0.00269 -0.00464 30 1PX -0.02528 0.02645 -0.04471 0.00179 -0.01324 31 1PY 0.03792 0.11800 -0.02444 -0.00059 -0.03029 32 1PZ 0.00018 -0.00233 0.00228 0.01773 0.00237 33 9 H 1S 0.30752 0.23320 -0.01218 0.00005 -0.00193 34 10 H 1S 0.32184 -0.18974 -0.00873 0.00051 -0.00022 35 11 H 1S -0.31383 0.18501 0.00849 -0.00049 -0.00019 36 12 H 1S -0.31800 -0.23833 0.01214 -0.00003 -0.00227 37 13 H 1S 0.00275 -0.18205 -0.00680 -0.00758 -0.00658 38 14 H 1S -0.00156 0.15564 0.00781 0.00725 -0.00554 39 15 S 1S 0.00001 0.00023 -0.00072 0.00008 -0.05038 40 1PX 0.00007 -0.00027 0.00032 -0.00001 0.01066 41 1PY 0.00606 -0.00244 0.05002 0.00088 -0.00152 42 1PZ 0.00000 -0.00003 -0.00005 0.00019 -0.00153 43 1D 0 -0.00038 0.00112 -0.01511 0.00114 -0.66938 44 1D+1 0.00001 -0.00002 0.00036 -0.00342 0.02259 45 1D-1 -0.00046 0.00438 0.02048 0.97908 0.00139 46 1D+2 0.00051 -0.00206 0.01326 -0.00125 0.70158 47 1D-2 0.04049 -0.00268 0.98558 -0.02048 -0.02049 48 16 O 1S -0.00001 0.00001 0.00044 -0.00004 0.02597 49 1PX -0.00008 0.00020 -0.00343 -0.00014 -0.16021 50 1PY -0.00544 0.00338 -0.09075 0.14159 0.00209 51 1PZ -0.00007 0.00014 -0.00037 -0.00010 0.00342 52 17 O 1S -0.00001 0.00001 0.00047 -0.00006 0.02674 53 1PX -0.00008 0.00019 -0.00348 0.00074 -0.16159 54 1PY -0.00520 0.00219 -0.09364 -0.14082 0.00162 55 1PZ 0.00006 -0.00013 0.00023 -0.00008 -0.00786 56 18 H 1S -0.00216 0.16063 0.00484 -0.01151 -0.00878 57 19 H 1S 0.00342 -0.18797 -0.00388 0.01199 -0.00986 56 57 V V Eigenvalues -- 0.26113 0.28718 1 1 C 1S 0.00678 0.00005 2 1PX -0.00112 0.00002 3 1PY 0.00568 0.00007 4 1PZ 0.00009 -0.00047 5 2 C 1S 0.00696 0.00005 6 1PX -0.00085 0.00001 7 1PY -0.00559 -0.00008 8 1PZ 0.00009 -0.00053 9 3 C 1S -0.00322 -0.00003 10 1PX -0.00358 -0.00003 11 1PY -0.00136 0.00000 12 1PZ -0.00006 0.00009 13 4 C 1S -0.00058 0.00000 14 1PX 0.00093 0.00001 15 1PY 0.00060 0.00000 16 1PZ 0.00002 -0.00001 17 5 C 1S -0.00057 0.00000 18 1PX 0.00098 0.00001 19 1PY -0.00057 0.00000 20 1PZ 0.00002 -0.00001 21 6 C 1S -0.00331 -0.00003 22 1PX -0.00359 -0.00003 23 1PY 0.00132 0.00000 24 1PZ -0.00006 0.00008 25 7 C 1S 0.01433 -0.00023 26 1PX 0.02244 0.00013 27 1PY 0.00002 -0.00033 28 1PZ -0.00057 0.00231 29 8 C 1S 0.01428 -0.00021 30 1PX 0.02263 0.00016 31 1PY -0.00032 0.00034 32 1PZ -0.00056 0.00266 33 9 H 1S 0.00116 0.00002 34 10 H 1S 0.00103 0.00001 35 11 H 1S 0.00104 0.00001 36 12 H 1S 0.00123 0.00002 37 13 H 1S -0.00904 0.00255 38 14 H 1S -0.00903 0.00273 39 15 S 1S 0.11662 0.00049 40 1PX 0.12408 -0.00245 41 1PY 0.00025 0.00001 42 1PZ 0.00331 0.27410 43 1D 0 0.64616 0.01700 44 1D+1 -0.00542 0.88395 45 1D-1 0.00005 0.00301 46 1D+2 0.68328 -0.01103 47 1D-2 0.00168 0.00006 48 16 O 1S -0.07226 0.10586 49 1PX 0.11280 -0.08699 50 1PY 0.00045 -0.00017 51 1PZ -0.15478 0.22900 52 17 O 1S -0.07314 -0.10618 53 1PX 0.11050 0.08162 54 1PY 0.00046 0.00017 55 1PZ 0.15859 0.23214 56 18 H 1S -0.00867 -0.00242 57 19 H 1S -0.00865 -0.00221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08715 2 1PX -0.00640 0.92968 3 1PY 0.00403 -0.00121 0.96221 4 1PZ -0.00039 -0.00071 -0.00014 0.97362 5 2 C 1S 0.28233 -0.00910 -0.47947 -0.00009 1.08689 6 1PX -0.01185 0.09784 0.01371 -0.00475 -0.00732 7 1PY 0.47927 -0.00953 -0.64210 0.00002 -0.00336 8 1PZ -0.00013 -0.00476 0.00007 0.61981 -0.00040 9 3 C 1S -0.00498 0.00496 0.00932 -0.00001 0.31030 10 1PX -0.00964 0.00850 0.02057 -0.00020 0.44981 11 1PY -0.01603 -0.01087 0.02005 -0.00010 0.26033 12 1PZ 0.00003 -0.00013 -0.00011 0.02882 0.00394 13 4 C 1S -0.02629 0.01316 0.00935 0.00012 -0.00453 14 1PX -0.01552 0.00029 0.01682 0.00295 -0.02089 15 1PY -0.00897 0.01400 -0.01659 0.00011 0.00100 16 1PZ -0.00010 0.00302 0.00021 -0.32978 -0.00020 17 5 C 1S -0.00443 -0.00168 -0.00069 -0.00001 -0.02631 18 1PX -0.02069 0.00283 -0.02157 0.00021 -0.01556 19 1PY -0.00105 0.00747 0.00557 0.00009 0.00888 20 1PZ -0.00020 0.00012 0.00000 -0.01629 -0.00010 21 6 C 1S 0.31018 -0.40170 0.24523 -0.00362 -0.00511 22 1PX 0.45106 -0.42330 0.33499 -0.00995 -0.00996 23 1PY -0.25771 0.30670 -0.07954 0.00278 0.01612 24 1PZ 0.00396 -0.01003 0.00293 0.68615 0.00003 25 7 C 1S 0.27110 0.42273 0.17706 0.00395 -0.01078 26 1PX -0.40507 -0.47150 -0.35988 -0.00583 0.02116 27 1PY -0.26228 -0.37340 -0.03171 -0.00330 0.00966 28 1PZ -0.00384 -0.00574 -0.00321 0.15166 0.00019 29 8 C 1S -0.01060 0.00847 0.00803 -0.00022 0.27144 30 1PX 0.02154 0.02054 -0.03734 -0.00033 -0.40551 31 1PY -0.00922 0.03750 0.01003 0.00011 0.26045 32 1PZ 0.00019 0.00051 -0.00028 -0.03951 -0.00386 33 9 H 1S 0.04440 -0.00112 -0.06447 -0.00001 -0.01264 34 10 H 1S 0.00807 -0.00558 -0.00376 -0.00006 0.04829 35 11 H 1S 0.04823 -0.04801 0.03223 -0.00044 0.00803 36 12 H 1S -0.01269 0.02218 -0.00191 0.00028 0.04444 37 13 H 1S -0.00186 -0.00558 0.01079 -0.03562 0.02247 38 14 H 1S 0.02248 -0.00286 -0.03067 0.05995 -0.00171 39 15 S 1S -0.02774 -0.03610 0.03956 0.00027 -0.02760 40 1PX 0.02043 0.01487 -0.02289 -0.00010 0.02028 41 1PY 0.00207 -0.02776 -0.02907 -0.00035 -0.00233 42 1PZ 0.00018 0.00040 -0.00051 -0.00194 0.00018 43 1D 0 0.01276 0.01468 -0.01131 -0.00005 0.01280 44 1D+1 -0.00014 -0.00030 0.00043 0.00118 -0.00014 45 1D-1 0.00000 0.00003 0.00001 0.00074 0.00000 46 1D+2 0.00293 0.00797 -0.00043 -0.00002 0.00306 47 1D-2 0.00094 0.00800 0.01142 0.00018 -0.00093 48 16 O 1S 0.00029 0.00264 -0.00145 -0.00028 0.00030 49 1PX -0.01442 -0.01513 0.01384 0.00022 -0.01444 50 1PY 0.00306 0.01489 0.01740 0.00118 -0.00312 51 1PZ 0.01569 0.02272 -0.01642 -0.00031 0.01576 52 17 O 1S 0.00031 0.00251 -0.00124 0.00025 0.00032 53 1PX -0.01383 -0.01404 0.01249 -0.00004 -0.01384 54 1PY 0.00325 0.01518 0.01767 -0.00059 -0.00331 55 1PZ -0.01610 -0.02302 0.01661 -0.00013 -0.01618 56 18 H 1S 0.02219 -0.00194 -0.03012 -0.05977 -0.00177 57 19 H 1S -0.00191 -0.00620 0.01122 0.03574 0.02218 6 7 8 9 10 6 1PX 0.92866 7 1PY 0.00175 0.96291 8 1PZ -0.00075 0.00015 0.97668 9 3 C 1S -0.40002 -0.24771 -0.00359 1.10502 10 1PX -0.41926 -0.33726 -0.00990 -0.00688 0.97355 11 1PY -0.30854 -0.08340 -0.00276 -0.07010 -0.00336 12 1PZ -0.00998 -0.00292 0.68631 -0.00022 -0.00065 13 4 C 1S -0.00183 0.00074 -0.00002 0.29073 -0.41690 14 1PX 0.00255 0.02167 0.00022 0.43270 -0.45431 15 1PY -0.00736 0.00564 -0.00009 -0.24059 0.32610 16 1PZ 0.00013 0.00000 -0.01775 0.00390 -0.00974 17 5 C 1S 0.01319 -0.00927 0.00012 0.00216 0.00287 18 1PX 0.00047 -0.01672 0.00295 -0.00744 0.01256 19 1PY -0.01390 -0.01679 -0.00013 0.00725 -0.02166 20 1PZ 0.00302 -0.00022 -0.32988 -0.00001 0.00025 21 6 C 1S 0.00489 -0.00931 -0.00001 -0.02361 0.00205 22 1PX 0.00836 -0.02071 -0.00020 0.00196 -0.02439 23 1PY 0.01090 0.02010 0.00010 0.01681 -0.00125 24 1PZ -0.00014 0.00011 0.02954 -0.00001 0.00261 25 7 C 1S 0.00850 -0.00807 -0.00021 0.01095 0.01194 26 1PX 0.02017 0.03742 -0.00032 -0.05249 -0.07334 27 1PY -0.03745 0.01016 -0.00012 0.00320 0.00936 28 1PZ 0.00052 0.00028 -0.03991 -0.00037 -0.00041 29 8 C 1S 0.42438 -0.17497 0.00396 -0.01923 -0.02868 30 1PX -0.47492 0.35671 -0.00587 0.02110 0.01228 31 1PY 0.37166 -0.02830 0.00329 -0.00447 -0.03642 32 1PZ -0.00578 0.00318 0.15104 0.00039 0.00087 33 9 H 1S 0.02234 0.00219 0.00028 0.57092 -0.00287 34 10 H 1S -0.04773 -0.03257 -0.00044 -0.01944 0.01423 35 11 H 1S -0.00565 0.00373 -0.00006 0.04413 -0.05526 36 12 H 1S -0.00145 0.06446 -0.00002 0.00841 -0.00072 37 13 H 1S -0.00309 0.03060 0.06007 0.00012 0.00029 38 14 H 1S -0.00535 -0.01071 -0.03490 -0.00033 0.00192 39 15 S 1S -0.03589 -0.04022 0.00028 0.03076 0.04804 40 1PX 0.01469 0.02312 -0.00011 -0.02560 -0.03434 41 1PY 0.02811 -0.02941 0.00033 -0.02543 -0.03604 42 1PZ 0.00039 0.00052 -0.00189 -0.00018 -0.00036 43 1D 0 0.01472 0.01147 -0.00005 -0.01190 -0.01771 44 1D+1 -0.00029 -0.00044 0.00112 0.00018 0.00033 45 1D-1 -0.00003 0.00001 -0.00070 0.00001 0.00003 46 1D+2 0.00815 0.00055 -0.00002 -0.00092 -0.00289 47 1D-2 -0.00817 0.01170 -0.00018 0.00804 0.01019 48 16 O 1S 0.00263 0.00153 -0.00026 0.00030 -0.00051 49 1PX -0.01506 -0.01410 0.00012 0.01466 0.02150 50 1PY -0.01531 0.01758 -0.00117 0.01219 0.01665 51 1PZ 0.02276 0.01675 -0.00029 -0.01327 -0.02192 52 17 O 1S 0.00250 0.00131 0.00022 0.00029 -0.00045 53 1PX -0.01398 -0.01272 0.00006 0.01395 0.02026 54 1PY -0.01560 0.01786 0.00059 0.01230 0.01680 55 1PZ -0.02307 -0.01694 -0.00011 0.01367 0.02245 56 18 H 1S -0.00597 -0.01115 0.03503 0.00019 0.00381 57 19 H 1S -0.00215 0.03006 -0.05991 0.00032 0.00072 11 12 13 14 15 11 1PY 1.06981 12 1PZ -0.00005 1.03584 13 4 C 1S 0.25418 -0.00372 1.10380 14 1PX 0.32400 -0.00978 -0.06274 1.03572 15 1PY -0.08873 0.00293 -0.03219 0.04132 0.99572 16 1PZ 0.00295 0.64082 -0.00060 0.00027 0.00037 17 5 C 1S -0.01015 0.00003 0.29303 0.00833 0.49357 18 1PX 0.00921 0.00023 0.01119 0.10331 0.00126 19 1PY 0.01858 -0.00024 -0.49353 0.00304 -0.64256 20 1PZ 0.00012 -0.01530 0.00011 -0.00524 0.00004 21 6 C 1S -0.01679 -0.00001 0.00214 -0.00741 -0.00731 22 1PX 0.00106 0.00261 0.00279 0.01246 0.02165 23 1PY 0.01014 0.00004 0.01022 -0.00924 0.01873 24 1PZ -0.00005 -0.32343 0.00002 0.00023 0.00024 25 7 C 1S 0.01011 0.00000 0.00703 0.00673 -0.00058 26 1PX -0.04097 -0.00072 -0.00335 0.00628 -0.00319 27 1PY 0.00337 0.00029 -0.01081 -0.01260 0.00079 28 1PZ -0.00030 -0.01177 -0.00006 -0.00028 -0.00004 29 8 C 1S 0.00188 -0.00052 0.02620 0.03864 -0.01629 30 1PX 0.00966 -0.00022 -0.03240 -0.03941 0.02696 31 1PY -0.00916 -0.00049 0.01896 0.03236 -0.01038 32 1PZ 0.00026 -0.04967 -0.00032 -0.00033 0.00025 33 9 H 1S -0.79770 0.00003 -0.01665 -0.01684 0.00725 34 10 H 1S -0.01325 0.00014 0.57072 -0.69035 -0.40196 35 11 H 1S 0.03403 -0.00051 -0.01886 -0.00337 -0.01987 36 12 H 1S 0.00385 0.00002 0.04289 0.00129 0.06285 37 13 H 1S -0.00067 0.00809 -0.00194 -0.00212 0.00041 38 14 H 1S 0.00148 0.06477 0.00106 0.00133 -0.00045 39 15 S 1S 0.02204 0.00056 -0.00669 -0.01297 0.00070 40 1PX -0.01640 -0.00050 0.00452 0.00743 -0.00093 41 1PY -0.01170 -0.00071 0.00525 0.01217 -0.00524 42 1PZ -0.00020 -0.00329 0.00005 0.00011 0.00002 43 1D 0 -0.00822 -0.00020 0.00278 0.00489 -0.00052 44 1D+1 0.00018 0.00205 -0.00004 -0.00009 -0.00001 45 1D-1 0.00001 0.00059 0.00000 -0.00002 0.00001 46 1D+2 -0.00107 -0.00005 0.00083 0.00165 -0.00015 47 1D-2 0.00387 0.00021 -0.00163 -0.00318 0.00169 48 16 O 1S -0.00009 -0.00083 0.00011 0.00047 0.00007 49 1PX 0.01025 0.00235 -0.00325 -0.00568 0.00056 50 1PY 0.00623 0.00070 -0.00263 -0.00571 0.00281 51 1PZ -0.01005 -0.00083 0.00357 0.00690 -0.00046 52 17 O 1S -0.00005 0.00087 0.00011 0.00044 0.00006 53 1PX 0.00966 -0.00181 -0.00308 -0.00532 0.00057 54 1PY 0.00629 -0.00001 -0.00266 -0.00576 0.00284 55 1PZ 0.01030 -0.00038 -0.00366 -0.00703 0.00048 56 18 H 1S 0.00175 -0.06448 0.00099 0.00118 -0.00042 57 19 H 1S -0.00050 -0.00798 -0.00197 -0.00291 0.00040 16 17 18 19 20 16 1PZ 1.00741 17 5 C 1S 0.00006 1.10387 18 1PX -0.00524 -0.06283 1.03620 19 1PY 0.00005 0.03190 -0.04101 0.99506 20 1PZ 0.68926 -0.00061 0.00028 -0.00037 1.00614 21 6 C 1S -0.00001 0.29068 0.43122 0.24305 0.00388 22 1PX 0.00025 -0.41551 -0.45065 -0.32822 -0.00970 23 1PY -0.00012 -0.25657 -0.32603 -0.09247 -0.00293 24 1PZ -0.01576 -0.00370 -0.00973 -0.00291 0.64086 25 7 C 1S 0.00027 0.02611 0.03837 0.01645 0.00039 26 1PX 0.00029 -0.03242 -0.03922 -0.02721 -0.00008 27 1PY -0.00027 -0.01903 -0.03233 -0.01063 -0.00045 28 1PZ 0.03263 -0.00032 -0.00032 -0.00025 -0.01063 29 8 C 1S 0.00039 0.00706 0.00674 0.00061 0.00027 30 1PX -0.00009 -0.00334 0.00626 0.00322 0.00030 31 1PY 0.00044 0.01081 0.01262 0.00086 0.00028 32 1PZ -0.01046 -0.00006 -0.00028 0.00004 0.03234 33 9 H 1S -0.00013 0.04289 0.00166 -0.06284 0.00000 34 10 H 1S -0.00614 -0.01881 -0.00347 0.01979 0.00000 35 11 H 1S 0.00000 0.57071 -0.69270 0.39795 -0.00618 36 12 H 1S 0.00000 -0.01666 -0.01679 -0.00728 -0.00013 37 13 H 1S -0.04206 0.00104 0.00129 0.00045 -0.00007 38 14 H 1S -0.00030 -0.00193 -0.00211 -0.00043 -0.04197 39 15 S 1S -0.00031 -0.00671 -0.01295 -0.00080 -0.00031 40 1PX 0.00019 0.00451 0.00740 0.00097 0.00020 41 1PY -0.00010 -0.00526 -0.01215 -0.00530 0.00011 42 1PZ 0.00184 0.00005 0.00012 -0.00001 0.00189 43 1D 0 0.00010 0.00278 0.00487 0.00055 0.00010 44 1D+1 -0.00111 -0.00004 -0.00010 0.00001 -0.00115 45 1D-1 0.00035 0.00000 0.00002 0.00001 -0.00037 46 1D+2 0.00005 0.00083 0.00164 0.00016 0.00005 47 1D-2 0.00005 0.00163 0.00319 0.00170 -0.00005 48 16 O 1S 0.00046 0.00012 0.00048 -0.00006 0.00047 49 1PX -0.00120 -0.00326 -0.00569 -0.00061 -0.00125 50 1PY 0.00047 0.00261 0.00567 0.00283 -0.00049 51 1PZ 0.00048 0.00358 0.00689 0.00051 0.00049 52 17 O 1S -0.00045 0.00011 0.00045 -0.00005 -0.00047 53 1PX 0.00093 -0.00309 -0.00532 -0.00061 0.00097 54 1PY -0.00031 0.00264 0.00571 0.00286 0.00032 55 1PZ 0.00018 -0.00366 -0.00702 -0.00054 0.00019 56 18 H 1S 0.00023 -0.00196 -0.00290 -0.00042 0.04177 57 19 H 1S 0.04186 0.00097 0.00114 0.00042 0.00000 21 22 23 24 25 21 6 C 1S 1.10512 22 1PX -0.00708 0.97377 23 1PY 0.07004 0.00256 1.07016 24 1PZ -0.00022 -0.00065 0.00004 1.03658 25 7 C 1S -0.01896 -0.02820 -0.00219 -0.00051 1.17557 26 1PX 0.02151 0.01256 -0.00988 -0.00020 0.10782 27 1PY 0.00426 0.03604 -0.00882 0.00047 -0.05044 28 1PZ 0.00039 0.00087 -0.00026 -0.05000 0.00267 29 8 C 1S 0.01092 0.01199 -0.01004 0.00001 -0.06561 30 1PX -0.05256 -0.07364 0.04060 -0.00072 -0.08941 31 1PY -0.00350 -0.00974 0.00352 -0.00029 -0.11041 32 1PZ -0.00036 -0.00040 0.00029 -0.01178 -0.00031 33 9 H 1S 0.00841 -0.00069 -0.00384 0.00002 -0.00606 34 10 H 1S 0.04412 -0.05505 -0.03436 -0.00050 0.00256 35 11 H 1S -0.01941 0.01425 0.01329 0.00014 -0.00988 36 12 H 1S 0.57093 -0.00746 0.79762 -0.00005 -0.00822 37 13 H 1S -0.00025 0.00206 -0.00152 0.06489 0.52187 38 14 H 1S 0.00012 0.00026 0.00069 0.00814 0.01895 39 15 S 1S 0.03082 0.04815 -0.02182 0.00055 0.12145 40 1PX -0.02550 -0.03431 0.01617 -0.00049 -0.15291 41 1PY 0.02567 0.03638 -0.01168 0.00070 0.17024 42 1PZ -0.00019 -0.00038 0.00020 -0.00319 0.00030 43 1D 0 -0.01189 -0.01772 0.00811 -0.00020 -0.04952 44 1D+1 0.00019 0.00034 -0.00018 0.00198 0.00027 45 1D-1 -0.00002 -0.00003 0.00001 -0.00055 -0.00001 46 1D+2 -0.00097 -0.00292 0.00106 -0.00005 0.00448 47 1D-2 -0.00815 -0.01037 0.00391 -0.00020 -0.05628 48 16 O 1S 0.00025 -0.00056 0.00011 -0.00081 0.00714 49 1PX 0.01470 0.02160 -0.01015 0.00229 0.06328 50 1PY -0.01227 -0.01676 0.00619 -0.00066 -0.07271 51 1PZ -0.01334 -0.02202 0.00996 -0.00081 -0.03644 52 17 O 1S 0.00025 -0.00050 0.00007 0.00084 0.00653 53 1PX 0.01398 0.02034 -0.00956 -0.00175 0.06175 54 1PY -0.01239 -0.01691 0.00626 -0.00002 -0.07337 55 1PZ 0.01374 0.02255 -0.01021 -0.00036 0.03854 56 18 H 1S 0.00032 0.00070 0.00052 -0.00803 0.01936 57 19 H 1S 0.00026 0.00393 -0.00179 -0.06460 0.52460 26 27 28 29 30 26 1PX 1.06262 27 1PY -0.03698 1.10935 28 1PZ 0.00106 -0.00077 1.16903 29 8 C 1S -0.09006 0.11032 -0.00033 1.17466 30 1PX -0.20818 0.19019 -0.00096 0.10485 1.06090 31 1PY -0.19186 0.20623 -0.00072 0.04934 0.03391 32 1PZ -0.00092 0.00067 0.00397 0.00271 0.00112 33 9 H 1S 0.01301 0.00526 0.00010 -0.00827 0.02053 34 10 H 1S -0.01436 0.00258 -0.00010 -0.00998 0.00947 35 11 H 1S 0.00951 0.01004 0.00014 0.00257 -0.01437 36 12 H 1S 0.02053 0.00418 0.00015 -0.00605 0.01304 37 13 H 1S 0.12850 0.44612 -0.68559 0.01898 0.02562 38 14 H 1S 0.02575 -0.03100 -0.00296 0.52133 0.13006 39 15 S 1S 0.27125 -0.26591 0.00071 0.12190 0.27139 40 1PX -0.25394 0.25242 0.00075 -0.15549 -0.25612 41 1PY 0.31119 -0.25212 -0.00037 -0.17062 -0.31030 42 1PZ -0.00046 0.00086 0.03443 0.00038 -0.00031 43 1D 0 -0.10195 0.09831 -0.00034 -0.04987 -0.10213 44 1D+1 0.00104 -0.00109 -0.01665 0.00022 0.00093 45 1D-1 0.00002 0.00001 0.00653 0.00000 -0.00005 46 1D+2 -0.00386 -0.00484 -0.00018 0.00520 -0.00299 47 1D-2 -0.09682 0.08261 0.00027 0.05653 0.09657 48 16 O 1S 0.00510 -0.00521 0.00656 0.00757 0.00565 49 1PX 0.11835 -0.11674 -0.01079 0.06343 0.11782 50 1PY -0.11984 0.10312 0.00186 0.07287 0.11926 51 1PZ -0.09597 0.09788 0.00475 -0.03585 -0.09486 52 17 O 1S 0.00469 -0.00489 -0.00699 0.00691 0.00518 53 1PX 0.11301 -0.11155 0.01089 0.06197 0.11258 54 1PY -0.12043 0.10390 -0.00159 0.07353 0.11980 55 1PZ 0.09945 -0.10137 0.00666 0.03797 0.09835 56 18 H 1S 0.02682 -0.03210 0.00315 0.52413 0.12182 57 19 H 1S 0.12014 0.44276 0.68628 0.01937 0.02665 31 32 33 34 35 31 1PY 1.10875 32 1PZ 0.00079 1.16924 33 9 H 1S -0.00412 0.00015 0.84838 34 10 H 1S -0.01010 0.00014 -0.01313 0.85399 35 11 H 1S -0.00264 -0.00010 -0.01269 -0.01333 0.85411 36 12 H 1S -0.00516 0.00010 0.01046 -0.01268 -0.01311 37 13 H 1S 0.03115 -0.00293 0.00426 0.00111 0.00002 38 14 H 1S -0.44633 -0.68559 0.00706 -0.00001 0.00111 39 15 S 1S 0.26743 0.00065 -0.00638 0.00868 0.00868 40 1PX -0.25596 0.00083 0.00333 -0.00552 -0.00551 41 1PY -0.25101 0.00047 -0.00504 -0.00815 0.00819 42 1PZ -0.00073 0.03556 0.00011 -0.00009 -0.00009 43 1D 0 -0.09898 -0.00031 0.00199 -0.00320 -0.00319 44 1D+1 0.00100 -0.01732 -0.00008 0.00007 0.00008 45 1D-1 -0.00001 -0.00685 0.00000 0.00001 -0.00001 46 1D+2 0.00608 -0.00017 0.00030 -0.00074 -0.00074 47 1D-2 0.08220 -0.00031 0.00169 0.00219 -0.00222 48 16 O 1S 0.00576 0.00678 0.00026 -0.00018 -0.00019 49 1PX 0.11699 -0.01121 -0.00254 0.00393 0.00394 50 1PY 0.10276 -0.00203 0.00251 0.00392 -0.00392 51 1PZ -0.09749 0.00494 0.00308 -0.00427 -0.00427 52 17 O 1S 0.00538 -0.00722 0.00022 -0.00016 -0.00017 53 1PX 0.11188 0.01124 -0.00231 0.00367 0.00368 54 1PY 0.10352 0.00167 0.00254 0.00395 -0.00396 55 1PZ 0.10102 0.00681 -0.00312 0.00435 0.00436 56 18 H 1S -0.44282 0.68632 0.00705 0.00011 0.00115 57 19 H 1S 0.03222 0.00311 0.00417 0.00115 0.00014 36 37 38 39 40 36 12 H 1S 0.84813 37 13 H 1S 0.00705 0.84605 38 14 H 1S 0.00427 0.00360 0.84590 39 15 S 1S -0.00633 -0.02729 -0.02711 1.53415 40 1PX 0.00333 0.01099 0.01068 -0.16085 0.80636 41 1PY 0.00496 -0.00364 0.00254 0.00034 0.00020 42 1PZ 0.00010 -0.01810 -0.01875 -0.00205 0.00064 43 1D 0 0.00198 0.01119 0.01115 -0.03864 0.09042 44 1D+1 -0.00008 0.00976 0.01016 0.00038 -0.00110 45 1D-1 0.00000 -0.00419 0.00439 -0.00001 0.00001 46 1D+2 0.00028 -0.00038 -0.00053 0.02381 0.05639 47 1D-2 -0.00163 0.00178 -0.00132 0.00009 -0.00034 48 16 O 1S 0.00025 -0.00178 -0.00186 0.08733 0.19083 49 1PX -0.00252 -0.00537 -0.00507 -0.16848 0.09773 50 1PY -0.00247 0.00232 -0.00187 -0.00096 -0.00168 51 1PZ 0.00305 0.01323 0.01316 0.37303 0.51261 52 17 O 1S 0.00021 0.00639 0.00657 0.08690 0.18463 53 1PX -0.00229 -0.02167 -0.02190 -0.15410 0.11851 54 1PY -0.00249 0.00191 -0.00152 -0.00094 -0.00168 55 1PZ -0.00309 -0.02129 -0.02144 -0.37785 -0.50419 56 18 H 1S 0.00418 -0.00532 0.03318 -0.02735 0.01264 57 19 H 1S 0.00704 0.03332 -0.00532 -0.02751 0.01288 41 42 43 44 45 41 1PY 0.76042 42 1PZ -0.00003 0.68599 43 1D 0 0.00009 0.00313 0.16257 44 1D+1 0.00003 0.12835 -0.00060 0.11331 45 1D-1 0.00122 0.00028 0.00001 0.00009 0.07989 46 1D+2 -0.00057 -0.00072 -0.02288 -0.00083 0.00000 47 1D-2 0.01503 0.00001 -0.00024 -0.00001 -0.00074 48 16 O 1S 0.00041 -0.29672 0.07570 -0.06196 -0.00019 49 1PX -0.00112 0.49258 -0.33837 -0.07272 0.00050 50 1PY 0.52658 0.00139 -0.00078 0.00053 -0.27589 51 1PZ 0.00050 -0.32702 0.00060 -0.29613 -0.00077 52 17 O 1S 0.00043 0.30235 0.07861 0.05857 0.00019 53 1PX -0.00120 -0.47934 -0.33733 0.09263 -0.00051 54 1PY 0.52833 -0.00139 -0.00082 -0.00056 0.27771 55 1PZ -0.00056 -0.34959 -0.02045 -0.29572 -0.00080 56 18 H 1S 0.00545 0.01944 0.01121 -0.01078 -0.00440 57 19 H 1S -0.00646 0.01881 0.01124 -0.01039 0.00420 46 47 48 49 50 46 1D+2 0.01061 47 1D-2 0.00017 0.03858 48 16 O 1S 0.01817 0.00022 1.88529 49 1PX 0.07341 0.00028 0.13276 1.67683 50 1PY 0.00008 0.13707 0.00050 -0.00021 1.72616 51 1PZ 0.05569 0.00044 -0.21574 0.19856 0.00121 52 17 O 1S 0.01666 0.00021 0.03015 -0.08845 -0.00014 53 1PX 0.07239 0.00031 -0.08834 0.04562 0.00069 54 1PY 0.00008 0.13105 -0.00012 0.00065 -0.19473 55 1PZ -0.04681 -0.00040 0.03113 0.03992 -0.00050 56 18 H 1S -0.00069 -0.00242 0.00630 -0.02354 -0.00267 57 19 H 1S -0.00054 0.00285 0.00613 -0.02331 0.00302 51 52 53 54 55 51 1PZ 1.42808 52 17 O 1S -0.03226 1.88474 53 1PX -0.04877 0.12697 1.69210 54 1PY 0.00052 0.00049 -0.00011 1.72473 55 1PZ 0.28772 0.21907 -0.18851 -0.00121 1.41672 56 18 H 1S 0.02059 -0.00244 -0.00451 -0.00310 -0.01245 57 19 H 1S 0.02045 -0.00236 -0.00480 0.00354 -0.01254 56 57 56 18 H 1S 0.84248 57 19 H 1S 0.00320 0.84270 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08715 2 1PX 0.00000 0.92968 3 1PY 0.00000 0.00000 0.96221 4 1PZ 0.00000 0.00000 0.00000 0.97362 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08689 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92866 7 1PY 0.00000 0.96291 8 1PZ 0.00000 0.00000 0.97668 9 3 C 1S 0.00000 0.00000 0.00000 1.10502 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97355 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.06981 12 1PZ 0.00000 1.03584 13 4 C 1S 0.00000 0.00000 1.10380 14 1PX 0.00000 0.00000 0.00000 1.03572 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99572 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00741 17 5 C 1S 0.00000 1.10387 18 1PX 0.00000 0.00000 1.03620 19 1PY 0.00000 0.00000 0.00000 0.99506 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00614 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10512 22 1PX 0.00000 0.97377 23 1PY 0.00000 0.00000 1.07016 24 1PZ 0.00000 0.00000 0.00000 1.03658 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.17557 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.06262 27 1PY 0.00000 1.10935 28 1PZ 0.00000 0.00000 1.16903 29 8 C 1S 0.00000 0.00000 0.00000 1.17466 30 1PX 0.00000 0.00000 0.00000 0.00000 1.06090 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.10875 32 1PZ 0.00000 1.16924 33 9 H 1S 0.00000 0.00000 0.84838 34 10 H 1S 0.00000 0.00000 0.00000 0.85399 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85411 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84813 37 13 H 1S 0.00000 0.84605 38 14 H 1S 0.00000 0.00000 0.84590 39 15 S 1S 0.00000 0.00000 0.00000 1.53415 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80636 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76042 42 1PZ 0.00000 0.68599 43 1D 0 0.00000 0.00000 0.16257 44 1D+1 0.00000 0.00000 0.00000 0.11331 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07989 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01061 47 1D-2 0.00000 0.03858 48 16 O 1S 0.00000 0.00000 1.88529 49 1PX 0.00000 0.00000 0.00000 1.67683 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72616 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.42808 52 17 O 1S 0.00000 1.88474 53 1PX 0.00000 0.00000 1.69210 54 1PY 0.00000 0.00000 0.00000 1.72473 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.41672 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84248 57 19 H 1S 0.00000 0.84270 Gross orbital populations: 1 1 1 C 1S 1.08715 2 1PX 0.92968 3 1PY 0.96221 4 1PZ 0.97362 5 2 C 1S 1.08689 6 1PX 0.92866 7 1PY 0.96291 8 1PZ 0.97668 9 3 C 1S 1.10502 10 1PX 0.97355 11 1PY 1.06981 12 1PZ 1.03584 13 4 C 1S 1.10380 14 1PX 1.03572 15 1PY 0.99572 16 1PZ 1.00741 17 5 C 1S 1.10387 18 1PX 1.03620 19 1PY 0.99506 20 1PZ 1.00614 21 6 C 1S 1.10512 22 1PX 0.97377 23 1PY 1.07016 24 1PZ 1.03658 25 7 C 1S 1.17557 26 1PX 1.06262 27 1PY 1.10935 28 1PZ 1.16903 29 8 C 1S 1.17466 30 1PX 1.06090 31 1PY 1.10875 32 1PZ 1.16924 33 9 H 1S 0.84838 34 10 H 1S 0.85399 35 11 H 1S 0.85411 36 12 H 1S 0.84813 37 13 H 1S 0.84605 38 14 H 1S 0.84590 39 15 S 1S 1.53415 40 1PX 0.80636 41 1PY 0.76042 42 1PZ 0.68599 43 1D 0 0.16257 44 1D+1 0.11331 45 1D-1 0.07989 46 1D+2 0.01061 47 1D-2 0.03858 48 16 O 1S 1.88529 49 1PX 1.67683 50 1PY 1.72616 51 1PZ 1.42808 52 17 O 1S 1.88474 53 1PX 1.69210 54 1PY 1.72473 55 1PZ 1.41672 56 18 H 1S 0.84248 57 19 H 1S 0.84270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.952670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.955130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.184230 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142658 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141268 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.185634 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.516572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.513555 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848382 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853993 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854107 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848134 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.846046 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845904 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.191882 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.716367 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.718287 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842483 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.842697 Mulliken charges: 1 1 C 0.047330 2 C 0.044870 3 C -0.184230 4 C -0.142658 5 C -0.141268 6 C -0.185634 7 C -0.516572 8 C -0.513555 9 H 0.151618 10 H 0.146007 11 H 0.145893 12 H 0.151866 13 H 0.153954 14 H 0.154096 15 S 1.808118 16 O -0.716367 17 O -0.718287 18 H 0.157517 19 H 0.157303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047330 2 C 0.044870 3 C -0.032612 4 C 0.003349 5 C 0.004625 6 C -0.033769 7 C -0.205315 8 C -0.201942 15 S 1.808118 16 O -0.716367 17 O -0.718287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9527 Y= -0.0467 Z= -0.1258 Tot= 2.9557 N-N= 3.253256292345D+02 E-N=-5.795137570406D+02 KE=-3.390926804368D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186065 -0.889434 2 O -1.099638 -1.108060 3 O -1.090809 -0.837335 4 O -0.989192 -1.004044 5 O -0.973830 -0.991022 6 O -0.873013 -0.897299 7 O -0.847591 -0.852381 8 O -0.774361 -0.765300 9 O -0.750988 -0.621606 10 O -0.724511 -0.729595 11 O -0.624623 -0.621132 12 O -0.577571 -0.494239 13 O -0.575619 -0.549033 14 O -0.569917 -0.409913 15 O -0.552952 -0.434547 16 O -0.548768 -0.525775 17 O -0.540992 -0.400821 18 O -0.518558 -0.501167 19 O -0.514382 -0.545344 20 O -0.508469 -0.491758 21 O -0.462981 -0.461715 22 O -0.457574 -0.258551 23 O -0.451941 -0.441217 24 O -0.450177 -0.260914 25 O -0.443453 -0.421130 26 O -0.403514 -0.321586 27 O -0.357063 -0.393732 28 O -0.340856 -0.389295 29 O -0.324806 -0.336690 30 V -0.081802 -0.275348 31 V -0.004603 -0.147254 32 V 0.008326 -0.282688 33 V 0.011456 -0.283845 34 V 0.063340 -0.080950 35 V 0.079318 -0.063849 36 V 0.093923 -0.241405 37 V 0.141548 -0.205417 38 V 0.144457 -0.205487 39 V 0.175226 -0.223227 40 V 0.175502 -0.211947 41 V 0.180117 -0.175894 42 V 0.182576 -0.187368 43 V 0.190871 -0.195117 44 V 0.193627 -0.258973 45 V 0.195986 -0.255711 46 V 0.205568 -0.242124 47 V 0.212020 -0.251128 48 V 0.220046 -0.259880 49 V 0.221886 -0.247885 50 V 0.223558 -0.235793 51 V 0.226206 -0.220210 52 V 0.230922 -0.197530 53 V 0.238123 -0.114257 54 V 0.239855 -0.102641 55 V 0.241351 -0.094387 56 V 0.261129 -0.065739 57 V 0.287177 -0.014734 Total kinetic energy from orbitals=-3.390926804368D+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 -0.034543760 0.010346247 0.000063483 2 6 -0.034374669 -0.010694544 0.000061356 3 6 -0.000929176 0.001816358 -0.000035042 4 6 0.000125400 -0.000339991 -0.000005669 5 6 0.000109398 0.000341634 -0.000005913 6 6 -0.000797398 -0.001753997 -0.000035197 7 6 -0.023074609 -0.025844597 -0.003275682 8 6 -0.024432124 0.026541493 -0.003326897 9 1 0.000215233 -0.000593397 0.000016593 10 1 -0.000504227 -0.000232041 0.000006013 11 1 -0.000492250 0.000231338 0.000006115 12 1 0.000198582 0.000594743 0.000016526 13 1 -0.005314854 0.014298496 0.004049796 14 1 -0.005010161 -0.013998171 0.003906811 15 16 0.104202715 -0.001424591 0.006922002 16 8 0.019410003 0.000224899 0.016052372 17 8 0.017758699 0.000218578 -0.016993342 18 1 -0.006138020 -0.015156061 -0.003639525 19 1 -0.006408781 0.015423604 -0.003783798 ------------------------------------------------------------------- Cartesian Forces: Max 0.104202715 RMS 0.017935333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070984632 RMS 0.013634988 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 --- 0.00442 0.00985 0.01430 0.01626 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02288 0.03356 0.03893 0.05258 0.05525 Eigenvalues --- 0.05655 0.09540 0.10446 0.10522 0.12287 Eigenvalues --- 0.12423 0.13979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22538 0.23491 0.24175 Eigenvalues --- 0.24676 0.32032 0.32600 0.32601 0.32602 Eigenvalues --- 0.32603 0.33148 0.34873 0.34873 0.34983 Eigenvalues --- 0.34984 0.38939 0.41764 0.44118 0.45685 Eigenvalues --- 0.46126 0.46702 0.97523 0.975551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80265170D-02 EMin= 4.42144195D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.05030310 RMS(Int)= 0.00201425 Iteration 2 RMS(Cart)= 0.00225361 RMS(Int)= 0.00131921 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00131921 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131921 Iteration 1 RMS(Cart)= 0.00006157 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 0.01091 0.00000 0.03338 0.03411 2.71703 R2 2.63216 0.00038 0.00000 0.00219 0.00224 2.63440 R3 2.81671 -0.02407 0.00000 -0.04971 -0.04943 2.76729 R4 2.63216 0.00032 0.00000 0.00207 0.00212 2.63429 R5 2.81669 -0.02379 0.00000 -0.04916 -0.04883 2.76786 R6 2.65079 -0.00099 0.00000 -0.00332 -0.00338 2.64741 R7 2.05702 -0.00059 0.00000 -0.00130 -0.00130 2.05572 R8 2.63704 -0.00187 0.00000 -0.00627 -0.00637 2.63067 R9 2.05882 -0.00055 0.00000 -0.00122 -0.00122 2.05760 R10 2.65079 -0.00099 0.00000 -0.00332 -0.00337 2.64741 R11 2.05881 -0.00054 0.00000 -0.00119 -0.00119 2.05762 R12 2.05702 -0.00059 0.00000 -0.00130 -0.00130 2.05571 R13 2.09760 -0.01116 0.00000 -0.02609 -0.02609 2.07151 R14 4.53109 -0.07083 0.00000 0.00000 0.00000 4.53109 R15 2.09757 -0.01153 0.00000 -0.02696 -0.02696 2.07061 R16 2.09759 -0.01090 0.00000 -0.02549 -0.02549 2.07209 R17 4.50210 -0.07098 0.00000 0.00000 0.00000 4.50210 R18 2.09754 -0.01128 0.00000 -0.02639 -0.02639 2.07115 R19 2.73334 -0.02371 0.00000 -0.01992 -0.01992 2.71342 R20 2.73347 -0.02365 0.00000 -0.01987 -0.01987 2.71360 A1 2.09653 -0.00260 0.00000 -0.01143 -0.01157 2.08495 A2 2.01454 0.01495 0.00000 0.07205 0.07282 2.08736 A3 2.17211 -0.01236 0.00000 -0.06062 -0.06124 2.11087 A4 2.09651 -0.00256 0.00000 -0.01127 -0.01143 2.08508 A5 2.01455 0.01515 0.00000 0.07252 0.07334 2.08788 A6 2.17212 -0.01259 0.00000 -0.06126 -0.06190 2.11022 A7 2.08421 0.00205 0.00000 0.01275 0.01291 2.09712 A8 2.10170 -0.00080 0.00000 -0.00541 -0.00549 2.09621 A9 2.09727 -0.00125 0.00000 -0.00734 -0.00742 2.08985 A10 2.10246 0.00053 0.00000 -0.00143 -0.00143 2.10103 A11 2.08595 -0.00032 0.00000 0.00049 0.00049 2.08643 A12 2.09478 -0.00021 0.00000 0.00094 0.00094 2.09572 A13 2.10246 0.00052 0.00000 -0.00142 -0.00142 2.10104 A14 2.09478 -0.00021 0.00000 0.00091 0.00092 2.09569 A15 2.08595 -0.00031 0.00000 0.00051 0.00051 2.08646 A16 2.08420 0.00205 0.00000 0.01279 0.01294 2.09715 A17 2.10171 -0.00082 0.00000 -0.00550 -0.00558 2.09613 A18 2.09727 -0.00123 0.00000 -0.00729 -0.00736 2.08991 A19 1.94817 0.01374 0.00000 0.05644 0.05230 2.00047 A20 2.09275 -0.03456 0.00000 -0.11958 -0.12012 1.97263 A21 1.94826 0.01538 0.00000 0.05800 0.05269 2.00095 A22 1.79839 0.00428 0.00000 -0.01150 -0.01027 1.78812 A23 1.81603 0.00130 0.00000 0.05308 0.05005 1.86608 A24 1.83474 0.00285 0.00000 -0.02150 -0.02068 1.81405 A25 1.94819 0.01359 0.00000 0.05549 0.05145 1.99964 A26 2.10213 -0.03497 0.00000 -0.12099 -0.12146 1.98067 A27 1.94830 0.01525 0.00000 0.05711 0.05188 2.00018 A28 1.79277 0.00473 0.00000 -0.00919 -0.00805 1.78472 A29 1.81608 0.00121 0.00000 0.05267 0.04975 1.86583 A30 1.82928 0.00328 0.00000 -0.01942 -0.01871 1.81057 A31 1.20025 0.03945 0.00000 0.09624 0.09566 1.29591 A32 2.02437 -0.01350 0.00000 -0.02975 -0.02898 1.99539 A33 1.98061 -0.01098 0.00000 -0.02056 -0.01997 1.96063 A34 2.02751 -0.01353 0.00000 -0.03140 -0.03080 1.99670 A35 1.98341 -0.01103 0.00000 -0.02210 -0.02168 1.96173 A36 2.07421 0.01538 0.00000 0.02746 0.02599 2.10020 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 -3.14125 -0.00009 0.00000 -0.00025 -0.00021 -3.14146 D3 3.14124 0.00010 0.00000 0.00024 0.00018 3.14142 D4 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 D5 0.00000 0.00004 0.00000 0.00012 0.00010 0.00010 D6 -3.14158 0.00003 0.00000 -0.00003 -0.00005 3.14155 D7 -3.14121 -0.00008 0.00000 -0.00018 -0.00012 -3.14134 D8 0.00039 -0.00009 0.00000 -0.00034 -0.00028 0.00011 D9 2.12769 -0.00996 0.00000 -0.06699 -0.06937 2.05831 D10 0.02407 -0.00072 0.00000 -0.00615 -0.00604 0.01803 D11 -2.13123 0.01013 0.00000 0.07187 0.07448 -2.05675 D12 -1.01427 -0.00985 0.00000 -0.06672 -0.06916 -1.08343 D13 -3.11789 -0.00061 0.00000 -0.00587 -0.00583 -3.12372 D14 1.01000 0.01024 0.00000 0.07215 0.07469 1.08469 D15 0.00001 -0.00003 0.00000 -0.00010 -0.00008 -0.00007 D16 3.14159 -0.00002 0.00000 0.00004 0.00007 -3.14153 D17 3.14123 0.00007 0.00000 0.00019 0.00014 3.14137 D18 -0.00038 0.00008 0.00000 0.00033 0.00029 -0.00009 D19 -2.12761 0.00981 0.00000 0.06602 0.06832 -2.05929 D20 -0.02434 0.00073 0.00000 0.00628 0.00616 -0.01818 D21 2.13121 -0.01001 0.00000 -0.07117 -0.07369 2.05751 D22 1.01434 0.00971 0.00000 0.06576 0.06812 1.08246 D23 3.11761 0.00063 0.00000 0.00602 0.00596 3.12357 D24 -1.01002 -0.01011 0.00000 -0.07143 -0.07390 -1.08392 D25 -0.00001 0.00003 0.00000 0.00011 0.00009 0.00009 D26 -3.14159 0.00002 0.00000 0.00014 0.00013 -3.14145 D27 -3.14159 0.00002 0.00000 -0.00003 -0.00005 3.14155 D28 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 D29 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D30 -3.14158 -0.00002 0.00000 0.00003 0.00004 -3.14154 D31 3.14158 0.00002 0.00000 -0.00003 -0.00005 3.14153 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 -0.00004 0.00000 -0.00012 -0.00009 -0.00009 D34 3.14159 -0.00003 0.00000 0.00004 0.00006 -3.14154 D35 3.14159 -0.00002 0.00000 -0.00015 -0.00014 3.14145 D36 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 D37 -0.02642 0.00062 0.00000 0.00679 0.00671 -0.01971 D38 1.88805 0.00338 0.00000 0.01460 0.01377 1.90182 D39 -1.90220 -0.00311 0.00000 -0.00600 -0.00577 -1.90797 D40 -2.20316 0.00205 0.00000 0.02244 0.02145 -2.18172 D41 -0.28869 0.00481 0.00000 0.03025 0.02851 -0.26018 D42 2.20425 -0.00168 0.00000 0.00965 0.00897 2.21321 D43 2.18271 -0.00188 0.00000 -0.02396 -0.02231 2.16041 D44 -2.18600 0.00088 0.00000 -0.01616 -0.01524 -2.20125 D45 0.30694 -0.00561 0.00000 -0.03676 -0.03479 0.27215 D46 0.02656 -0.00064 0.00000 -0.00689 -0.00680 0.01977 D47 -1.88359 -0.00363 0.00000 -0.01743 -0.01655 -1.90014 D48 1.89843 0.00332 0.00000 0.00848 0.00821 1.90665 D49 2.20487 -0.00211 0.00000 -0.02290 -0.02193 2.18294 D50 0.29471 -0.00511 0.00000 -0.03344 -0.03168 0.26303 D51 -2.20645 0.00184 0.00000 -0.00753 -0.00692 -2.21337 D52 -2.18478 0.00195 0.00000 0.02463 0.02298 -2.16180 D53 2.18825 -0.00105 0.00000 0.01409 0.01323 2.20149 D54 -0.31291 0.00590 0.00000 0.03999 0.03799 -0.27491 Item Value Threshold Converged? Maximum Force 0.035422 0.000450 NO RMS Force 0.009639 0.000300 NO Maximum Displacement 0.222761 0.001800 NO RMS Displacement 0.051250 0.001200 NO Predicted change in Energy=-2.122360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653934 -0.719229 -0.002851 2 6 0 0.653725 0.718562 -0.002868 3 6 0 1.867307 1.404467 -0.000867 4 6 0 3.076025 0.696191 0.001229 5 6 0 3.076296 -0.695901 0.001229 6 6 0 1.867855 -1.404654 -0.000860 7 6 0 -0.619272 -1.442669 -0.004730 8 6 0 -0.619579 1.442446 -0.004790 9 1 0 1.879258 2.492241 -0.000803 10 1 0 4.018153 1.242040 0.002912 11 1 0 4.018661 -1.241365 0.002912 12 1 0 1.880173 -2.492420 -0.000786 13 1 0 -0.784375 -2.074147 -0.885424 14 1 0 -0.783337 2.074612 -0.885626 15 16 0 -2.524573 0.012395 -0.047350 16 8 0 -3.239877 0.014021 -1.292377 17 8 0 -3.237965 0.014046 1.198884 18 1 0 -0.787205 2.073156 0.875744 19 1 0 -0.788061 -2.072807 0.875633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437791 0.000000 3 C 2.445887 1.394006 0.000000 4 C 2.805344 2.422407 1.400949 0.000000 5 C 2.422478 2.805277 2.423470 1.392092 0.000000 6 C 1.394064 2.445846 2.809121 2.423474 1.400951 7 C 1.464385 2.508275 3.780116 4.269657 3.770268 8 C 2.508920 1.464689 2.487179 3.770201 4.269901 9 H 3.437290 2.155892 1.087839 2.158251 3.405459 10 H 3.894173 3.404915 2.156974 1.088834 2.154696 11 H 3.405003 3.894117 3.410098 2.154690 1.088846 12 H 2.155892 3.437235 3.896909 3.405482 2.158285 13 H 2.164133 3.262860 4.462579 4.833592 4.194103 14 H 3.263523 2.164088 2.873639 4.192998 4.833117 15 S 3.261926 3.256106 4.607454 5.642396 5.645687 16 O 4.166810 4.161652 5.448364 6.483008 6.486251 17 O 4.138688 4.133498 5.425539 6.462675 6.465934 18 H 3.262855 2.164061 2.874374 4.193489 4.833124 19 H 2.164083 3.262246 4.462137 4.833538 4.194486 6 7 8 9 10 6 C 0.000000 7 C 2.487421 0.000000 8 C 3.780651 2.885115 0.000000 9 H 3.896911 4.661135 2.710400 0.000000 10 H 3.410100 5.358492 4.642066 2.477476 0.000000 11 H 2.156999 4.642306 5.358747 4.303123 2.483405 12 H 1.087836 2.710944 4.661753 4.984661 4.303158 13 H 2.874891 1.096196 3.628925 5.359980 5.903432 14 H 4.462837 3.629622 1.096504 2.836677 4.953482 15 S 4.615584 2.397749 2.382407 5.054259 6.657464 16 O 5.456151 3.263059 3.250269 5.832262 7.474277 17 O 5.433369 3.229282 3.216381 5.810910 7.455842 18 H 4.462391 3.628286 1.096007 2.837956 4.954196 19 H 2.875510 1.095720 3.627745 5.359327 5.903351 11 12 13 14 15 11 H 0.000000 12 H 2.477556 0.000000 13 H 4.954979 2.838547 0.000000 14 H 5.902913 5.360504 4.148758 0.000000 15 S 6.662458 5.067351 2.843292 2.826190 0.000000 16 O 7.479315 5.845115 3.248930 3.232038 1.435882 17 O 7.460900 5.823823 3.837316 3.823128 1.435977 18 H 5.902900 5.359822 4.505756 1.761374 2.849085 19 H 4.955554 2.839658 1.761061 4.505900 2.866258 16 17 18 19 16 O 0.000000 17 O 2.491262 0.000000 18 H 3.867349 3.217231 0.000000 19 H 3.881561 3.234421 4.145962 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 -0.926919 0.721247 0.007057 2 6 0 -0.922440 -0.716538 0.007104 3 6 0 -2.133949 -1.406044 -0.001801 4 6 0 -3.344734 -0.701360 -0.010628 5 6 0 -3.349139 0.690725 -0.010691 6 6 0 -2.142839 1.403063 -0.001921 7 6 0 0.344099 1.448464 0.016620 8 6 0 0.352973 -1.436637 0.016689 9 1 0 -2.142670 -2.493848 -0.001797 10 1 0 -4.285215 -1.250004 -0.017411 11 1 0 -4.293097 1.233388 -0.017525 12 1 0 -2.158386 2.490788 -0.002005 13 1 0 0.515256 2.080415 -0.862578 14 1 0 0.526539 -2.068328 -0.862608 15 16 0 2.254019 -0.000936 -0.008765 16 8 0 2.980515 -0.000458 -1.247296 17 8 0 2.956153 -0.000448 1.243848 18 1 0 0.514530 -2.066831 0.898725 19 1 0 0.503076 2.079115 0.898441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4407706 0.5342806 0.4824992 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 327.0071379222 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000142 -0.000041 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.552245789989E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0016 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 -0.017706282 0.019858219 0.000037342 2 6 -0.017696186 -0.019969259 0.000037911 3 6 0.000744761 0.000233775 -0.000033016 4 6 0.001635108 0.000347341 -0.000000248 5 6 0.001617944 -0.000347324 -0.000000244 6 6 0.000765108 -0.000193308 -0.000032168 7 6 -0.040714551 0.004177361 -0.002656440 8 6 -0.041791261 -0.003799341 -0.002699997 9 1 0.000065971 0.000341453 0.000010102 10 1 0.000009825 0.000099556 0.000004514 11 1 0.000010363 -0.000100466 0.000004439 12 1 0.000055263 -0.000339153 0.000009799 13 1 -0.003729827 0.009193562 0.000991029 14 1 -0.003495497 -0.008998304 0.000984146 15 16 0.105239888 -0.000872019 0.005369629 16 8 0.012591396 0.000096956 0.008026094 17 8 0.011310211 0.000089740 -0.008679140 18 1 -0.004347559 -0.009734519 -0.000680068 19 1 -0.004564676 0.009915729 -0.000693683 ------------------------------------------------------------------- Cartesian Forces: Max 0.105239888 RMS 0.017186196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071650831 RMS 0.011060340 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= -2.47D-02 DEPred=-2.12D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1055D+00 Trust test= 1.16D+00 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.01061 0.01415 0.01639 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.02618 0.04142 0.04595 0.05093 0.05868 Eigenvalues --- 0.05932 0.08415 0.08874 0.09255 0.11461 Eigenvalues --- 0.12038 0.13076 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.17499 0.22000 0.22833 0.24205 Eigenvalues --- 0.24682 0.32230 0.32301 0.32600 0.32601 Eigenvalues --- 0.32603 0.33463 0.34873 0.34876 0.34984 Eigenvalues --- 0.34996 0.40445 0.41744 0.44446 0.45882 Eigenvalues --- 0.46120 0.47052 0.95780 0.975391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.58962700D-03 EMin= 4.41307341D-03 Quartic linear search produced a step of 1.22663. Iteration 1 RMS(Cart)= 0.06343509 RMS(Int)= 0.00603908 Iteration 2 RMS(Cart)= 0.00469600 RMS(Int)= 0.00511658 Iteration 3 RMS(Cart)= 0.00002197 RMS(Int)= 0.00511654 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00511654 Iteration 1 RMS(Cart)= 0.00019567 RMS(Int)= 0.00003466 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00003548 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71703 -0.00767 0.04184 -0.05686 -0.01291 2.70412 R2 2.63440 0.00304 0.00275 0.01376 0.01663 2.65103 R3 2.76729 -0.00820 -0.06063 0.03231 -0.02732 2.73996 R4 2.63429 0.00307 0.00261 0.01403 0.01677 2.65106 R5 2.76786 -0.00806 -0.05990 0.03206 -0.02670 2.74116 R6 2.64741 0.00075 -0.00414 0.00565 0.00138 2.64879 R7 2.05572 0.00034 -0.00159 0.00401 0.00241 2.05813 R8 2.63067 -0.00087 -0.00781 -0.00046 -0.00855 2.62212 R9 2.05760 0.00006 -0.00149 0.00212 0.00062 2.05822 R10 2.64741 0.00074 -0.00414 0.00559 0.00131 2.64873 R11 2.05762 0.00006 -0.00146 0.00209 0.00062 2.05825 R12 2.05571 0.00034 -0.00160 0.00400 0.00240 2.05811 R13 2.07151 -0.00553 -0.03201 0.00068 -0.03133 2.04018 R14 4.53109 -0.07155 0.00000 0.00000 0.00000 4.53109 R15 2.07061 -0.00556 -0.03306 0.00175 -0.03131 2.03930 R16 2.07209 -0.00546 -0.03127 0.00031 -0.03096 2.04113 R17 4.50210 -0.07165 0.00000 0.00000 0.00000 4.50210 R18 2.07115 -0.00548 -0.03237 0.00142 -0.03094 2.04021 R19 2.71342 -0.01323 -0.02443 -0.00269 -0.02712 2.68630 R20 2.71360 -0.01315 -0.02437 -0.00258 -0.02695 2.68665 A1 2.08495 -0.00048 -0.01420 -0.00265 -0.01721 2.06774 A2 2.08736 0.00496 0.08932 0.00973 0.10102 2.18838 A3 2.11087 -0.00448 -0.07512 -0.00708 -0.08380 2.02707 A4 2.08508 -0.00050 -0.01402 -0.00284 -0.01730 2.06778 A5 2.08788 0.00508 0.08995 0.00957 0.10165 2.18954 A6 2.11022 -0.00458 -0.07593 -0.00673 -0.08435 2.02587 A7 2.09712 0.00199 0.01584 0.01610 0.03236 2.12949 A8 2.09621 -0.00093 -0.00674 -0.00870 -0.01565 2.08057 A9 2.08985 -0.00106 -0.00910 -0.00740 -0.01672 2.07313 A10 2.10103 -0.00149 -0.00175 -0.01337 -0.01512 2.08591 A11 2.08643 0.00066 0.00060 0.00592 0.00652 2.09295 A12 2.09572 0.00083 0.00115 0.00745 0.00861 2.10433 A13 2.10104 -0.00149 -0.00175 -0.01334 -0.01509 2.08594 A14 2.09569 0.00083 0.00112 0.00748 0.00861 2.10430 A15 2.08646 0.00066 0.00062 0.00586 0.00649 2.09294 A16 2.09715 0.00199 0.01588 0.01609 0.03237 2.12952 A17 2.09613 -0.00094 -0.00685 -0.00873 -0.01578 2.08035 A18 2.08991 -0.00105 -0.00903 -0.00736 -0.01660 2.07331 A19 2.00047 0.00664 0.06415 0.00990 0.05522 2.05569 A20 1.97263 -0.01811 -0.14734 -0.01263 -0.16145 1.81118 A21 2.00095 0.00748 0.06463 0.00785 0.04830 2.04925 A22 1.78812 0.00151 -0.01259 -0.03048 -0.03889 1.74923 A23 1.86608 0.00151 0.06139 0.06110 0.11073 1.97681 A24 1.81405 0.00029 -0.02537 -0.04158 -0.06445 1.74960 A25 1.99964 0.00655 0.06311 0.00903 0.05400 2.05364 A26 1.98067 -0.01827 -0.14899 -0.01251 -0.16286 1.81780 A27 2.00018 0.00738 0.06364 0.00685 0.04692 2.04710 A28 1.78472 0.00178 -0.00988 -0.02858 -0.03466 1.75006 A29 1.86583 0.00145 0.06103 0.06001 0.10998 1.97581 A30 1.81057 0.00055 -0.02296 -0.03976 -0.06067 1.74990 A31 1.29591 0.02635 0.11733 0.00594 0.12190 1.41780 A32 1.99539 -0.00917 -0.03555 -0.01797 -0.05053 1.94486 A33 1.96063 -0.00749 -0.02450 -0.01109 -0.03333 1.92730 A34 1.99670 -0.00923 -0.03779 -0.01867 -0.05401 1.94270 A35 1.96173 -0.00755 -0.02659 -0.01159 -0.03641 1.92532 A36 2.10020 0.01076 0.03188 0.03685 0.06432 2.16452 D1 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00005 D2 -3.14146 -0.00005 -0.00025 0.00055 0.00048 -3.14098 D3 3.14142 0.00005 0.00022 -0.00058 -0.00056 3.14086 D4 -0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00007 D5 0.00010 0.00002 0.00013 -0.00009 0.00000 0.00010 D6 3.14155 0.00001 -0.00007 -0.00026 -0.00037 3.14118 D7 -3.14134 -0.00004 -0.00015 0.00049 0.00046 -3.14088 D8 0.00011 -0.00004 -0.00035 0.00032 0.00010 0.00021 D9 2.05831 -0.00704 -0.08510 -0.04486 -0.13669 1.92162 D10 0.01803 -0.00052 -0.00741 -0.00278 -0.00955 0.00847 D11 -2.05675 0.00731 0.09136 0.05610 0.15450 -1.90225 D12 -1.08343 -0.00699 -0.08484 -0.04544 -0.13720 -1.22064 D13 -3.12372 -0.00046 -0.00715 -0.00336 -0.01007 -3.13379 D14 1.08469 0.00736 0.09162 0.05551 0.15399 1.23867 D15 -0.00007 -0.00002 -0.00010 0.00009 0.00004 -0.00003 D16 -3.14153 -0.00001 0.00008 0.00027 0.00039 -3.14114 D17 3.14137 0.00003 0.00017 -0.00047 -0.00040 3.14097 D18 -0.00009 0.00004 0.00035 -0.00029 -0.00005 -0.00014 D19 -2.05929 0.00688 0.08381 0.04309 0.13333 -1.92596 D20 -0.01818 0.00052 0.00756 0.00284 0.00973 -0.00845 D21 2.05751 -0.00717 -0.09040 -0.05450 -0.15163 1.90589 D22 1.08246 0.00683 0.08356 0.04365 0.13382 1.21628 D23 3.12357 0.00047 0.00731 0.00340 0.01022 3.13379 D24 -1.08392 -0.00722 -0.09065 -0.05394 -0.15114 -1.23506 D25 0.00009 0.00002 0.00011 -0.00009 -0.00002 0.00006 D26 -3.14145 0.00001 0.00016 0.00009 0.00024 -3.14121 D27 3.14155 0.00001 -0.00006 -0.00026 -0.00037 3.14118 D28 0.00001 0.00000 -0.00001 -0.00008 -0.00011 -0.00010 D29 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D30 -3.14154 -0.00001 0.00005 0.00018 0.00026 -3.14128 D31 3.14153 0.00001 -0.00006 -0.00019 -0.00028 3.14126 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00009 -0.00002 -0.00012 0.00009 0.00003 -0.00006 D34 -3.14154 -0.00001 0.00008 0.00026 0.00039 -3.14115 D35 3.14145 -0.00001 -0.00017 -0.00009 -0.00025 3.14120 D36 0.00000 0.00000 0.00002 0.00008 0.00012 0.00011 D37 -0.01971 0.00042 0.00823 0.00312 0.01062 -0.00909 D38 1.90182 0.00142 0.01689 -0.01286 0.00092 1.90274 D39 -1.90797 -0.00149 -0.00708 0.01197 0.00510 -1.90287 D40 -2.18172 0.00131 0.02631 0.01813 0.04102 -2.14069 D41 -0.26018 0.00231 0.03497 0.00216 0.03132 -0.22886 D42 2.21321 -0.00060 0.01100 0.02698 0.03550 2.24872 D43 2.16041 -0.00095 -0.02736 -0.02346 -0.04478 2.11562 D44 -2.20125 0.00005 -0.01870 -0.03943 -0.05448 -2.25573 D45 0.27215 -0.00286 -0.04267 -0.01460 -0.05030 0.22185 D46 0.01977 -0.00043 -0.00834 -0.00314 -0.01069 0.00907 D47 -1.90014 -0.00155 -0.02029 0.01197 -0.00499 -1.90513 D48 1.90665 0.00160 0.01008 -0.01137 -0.00161 1.90503 D49 2.18294 -0.00136 -0.02690 -0.01818 -0.04172 2.14122 D50 0.26303 -0.00248 -0.03886 -0.00307 -0.03602 0.22701 D51 -2.21337 0.00067 -0.00849 -0.02641 -0.03264 -2.24601 D52 -2.16180 0.00100 0.02819 0.02376 0.04596 -2.11583 D53 2.20149 -0.00012 0.01623 0.03887 0.05166 2.25315 D54 -0.27491 0.00303 0.04661 0.01553 0.05504 -0.21987 Item Value Threshold Converged? Maximum Force 0.018592 0.000450 NO RMS Force 0.005056 0.000300 NO Maximum Displacement 0.324272 0.001800 NO RMS Displacement 0.064649 0.001200 NO Predicted change in Energy=-1.277406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592668 -0.716364 -0.007307 2 6 0 0.591905 0.714597 -0.007367 3 6 0 1.824709 1.384110 -0.002409 4 6 0 3.044850 0.694229 0.002582 5 6 0 3.045568 -0.693339 0.002596 6 6 0 1.826196 -1.384509 -0.002359 7 6 0 -0.588973 -1.556598 -0.011183 8 6 0 -0.590177 1.555304 -0.011398 9 1 0 1.838055 2.473144 -0.001966 10 1 0 3.982344 1.248637 0.006706 11 1 0 3.983660 -1.246758 0.006729 12 1 0 1.840514 -2.473521 -0.001865 13 1 0 -0.805889 -2.115780 -0.908867 14 1 0 -0.803023 2.117022 -0.909077 15 16 0 -2.403621 0.010433 -0.036985 16 8 0 -3.068280 0.014839 -1.293552 17 8 0 -3.073363 0.014724 1.217088 18 1 0 -0.813764 2.099364 0.893928 19 1 0 -0.816235 -2.098548 0.893918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430961 0.000000 3 C 2.435147 1.402882 0.000000 4 C 2.828970 2.453049 1.401679 0.000000 5 C 2.453029 2.828930 2.409630 1.387568 0.000000 6 C 1.402867 2.435107 2.768620 2.409625 1.401645 7 C 1.449925 2.559846 3.804432 4.274469 3.735679 8 C 2.561175 1.450560 2.420963 3.735648 4.274955 9 H 3.424030 2.155321 1.089116 2.149631 3.388913 10 H 3.918077 3.432269 2.161903 1.089165 2.156116 11 H 3.432250 3.918049 3.403325 2.156111 1.089176 12 H 2.155168 3.423908 3.857663 3.388965 2.149703 13 H 2.174198 3.282920 4.471123 4.853358 4.205690 14 H 3.284695 2.173868 2.874749 4.202569 4.851900 15 S 3.083320 3.077321 4.446005 5.491355 5.494591 16 O 3.948623 3.942193 5.242451 6.285849 6.289726 17 O 3.933626 3.927251 5.230058 6.274495 6.278349 18 H 3.273927 2.169289 2.876899 4.202119 4.846453 19 H 2.169711 3.272454 4.461714 4.847892 4.205067 6 7 8 9 10 6 C 0.000000 7 C 2.421309 0.000000 8 C 3.805449 3.111902 0.000000 9 H 3.857672 4.704187 2.595926 0.000000 10 H 3.403309 5.363451 4.582829 2.469305 0.000000 11 H 2.161876 4.583153 5.363941 4.294342 2.495396 12 H 1.089106 2.596776 4.705293 4.946666 4.294411 13 H 2.878261 1.079618 3.785346 5.373187 5.923238 14 H 4.471650 3.787811 1.080120 2.815132 4.948989 15 S 4.454034 2.397748 2.382407 4.904895 6.505045 16 O 5.251785 3.203255 3.187153 5.637693 7.274904 17 O 5.239331 3.185890 3.169981 5.626007 7.264335 18 H 4.462072 3.773037 1.079632 2.823912 4.951116 19 H 2.880209 1.079150 3.771118 5.361738 5.917529 11 12 13 14 15 11 H 0.000000 12 H 2.469431 0.000000 13 H 4.953110 2.820298 0.000000 14 H 5.921660 5.374421 4.232803 0.000000 15 S 6.509977 4.917718 2.798876 2.785709 0.000000 16 O 7.280949 5.653021 3.131443 3.114223 1.421531 17 O 7.270342 5.641224 3.768312 3.754288 1.421714 18 H 5.915989 5.362733 4.584492 1.803123 2.785297 19 H 4.954961 2.828666 1.802897 4.584975 2.798959 16 17 18 19 16 O 0.000000 17 O 2.510645 0.000000 18 H 3.770034 3.091269 0.000000 19 H 3.784591 3.108856 4.197912 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 -0.830197 0.718278 0.002941 2 6 0 -0.825057 -0.712673 0.003009 3 6 0 -2.055810 -1.385955 -0.001075 4 6 0 -3.278059 -0.699809 -0.005148 5 6 0 -3.283022 0.687751 -0.005258 6 6 0 -2.065766 1.382647 -0.001272 7 6 0 0.348865 1.562122 0.007715 8 6 0 0.359588 -1.549761 0.007775 9 1 0 -2.065829 -2.475025 -0.000638 10 1 0 -4.213858 -1.257082 -0.007896 11 1 0 -4.222806 1.238298 -0.008096 12 1 0 -2.083418 2.471610 -0.000977 13 1 0 0.570690 2.121909 -0.888391 14 1 0 0.580771 -2.110882 -0.888262 15 16 0 2.168439 0.000649 -0.004560 16 8 0 2.842364 -0.001803 -1.256186 17 8 0 2.828916 -0.001516 1.254423 18 1 0 0.578150 -2.093078 0.914772 19 1 0 0.567782 2.104822 0.914422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3506040 0.5702897 0.5085314 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 329.4421439952 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000287 -0.000058 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.414429985403E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0012 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 0.002409838 0.010431067 -0.000188147 2 6 0.002418217 -0.010228900 -0.000193250 3 6 0.005628077 -0.000192207 -0.000068833 4 6 -0.002842626 0.005871851 0.000000025 5 6 -0.002807520 -0.005867272 0.000000608 6 6 0.005579869 0.000143964 -0.000067165 7 6 -0.056333472 0.039562824 -0.001008795 8 6 -0.056864206 -0.039555733 -0.001007127 9 1 -0.000029425 0.000706271 -0.000009792 10 1 -0.000472034 0.000110215 -0.000002319 11 1 -0.000473996 -0.000110223 -0.000002597 12 1 -0.000024679 -0.000714191 -0.000010240 13 1 -0.000868989 0.001305207 -0.001040468 14 1 -0.000783212 -0.001246657 -0.000964565 15 16 0.105003554 -0.000129795 0.002295981 16 8 0.001921395 -0.000086140 -0.002220074 17 8 0.001383300 -0.000086547 0.001966127 18 1 -0.001375673 -0.001047981 0.001227643 19 1 -0.001468418 0.001134247 0.001292988 ------------------------------------------------------------------- Cartesian Forces: Max 0.105003554 RMS 0.019182867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067852579 RMS 0.009482088 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 DE= -1.38D-02 DEPred=-1.28D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 8.4853D-01 1.8056D+00 Trust test= 1.08D+00 RLast= 6.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.01153 0.01391 0.01661 0.02081 Eigenvalues --- 0.02098 0.02105 0.02118 0.02136 0.02141 Eigenvalues --- 0.03180 0.04485 0.05555 0.05565 0.06018 Eigenvalues --- 0.06317 0.06953 0.07917 0.08107 0.10705 Eigenvalues --- 0.11338 0.11895 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.17250 0.22000 0.22794 0.24267 Eigenvalues --- 0.24707 0.32352 0.32474 0.32600 0.32602 Eigenvalues --- 0.32603 0.33904 0.34873 0.34877 0.34984 Eigenvalues --- 0.35010 0.40752 0.41615 0.44611 0.46049 Eigenvalues --- 0.46115 0.47171 0.96029 0.975391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.87237655D-04 EMin= 4.42383841D-03 Quartic linear search produced a step of 0.08455. Iteration 1 RMS(Cart)= 0.01042496 RMS(Int)= 0.00039589 Iteration 2 RMS(Cart)= 0.00011869 RMS(Int)= 0.00037894 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037894 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70412 -0.01013 -0.00109 -0.00862 -0.00961 2.69452 R2 2.65103 0.00253 0.00141 0.00607 0.00748 2.65852 R3 2.73996 0.00333 -0.00231 0.02047 0.01821 2.75817 R4 2.65106 0.00254 0.00142 0.00606 0.00749 2.65855 R5 2.74116 0.00326 -0.00226 0.02016 0.01795 2.75911 R6 2.64879 -0.00316 0.00012 -0.00871 -0.00860 2.64019 R7 2.05813 0.00071 0.00020 0.00204 0.00224 2.06037 R8 2.62212 0.00541 -0.00072 0.01097 0.01023 2.63236 R9 2.05822 -0.00035 0.00005 -0.00115 -0.00110 2.05712 R10 2.64873 -0.00314 0.00011 -0.00866 -0.00856 2.64017 R11 2.05825 -0.00035 0.00005 -0.00116 -0.00111 2.05714 R12 2.05811 0.00071 0.00020 0.00206 0.00227 2.06038 R13 2.04018 0.00036 -0.00265 0.00185 -0.00080 2.03938 R14 4.53109 -0.06778 0.00000 0.00000 0.00000 4.53109 R15 2.03930 0.00082 -0.00265 0.00335 0.00070 2.04000 R16 2.04113 0.00031 -0.00262 0.00166 -0.00096 2.04017 R17 4.50210 -0.06785 0.00000 0.00000 0.00000 4.50210 R18 2.04021 0.00079 -0.00262 0.00322 0.00061 2.04082 R19 2.68630 0.00106 -0.00229 0.00183 -0.00046 2.68584 R20 2.68665 0.00108 -0.00228 0.00185 -0.00043 2.68622 A1 2.06774 0.00204 -0.00146 0.00221 0.00073 2.06847 A2 2.18838 -0.00707 0.00854 -0.00141 0.00724 2.19562 A3 2.02707 0.00503 -0.00709 -0.00080 -0.00797 2.01910 A4 2.06778 0.00199 -0.00146 0.00209 0.00061 2.06838 A5 2.18954 -0.00711 0.00859 -0.00178 0.00692 2.19646 A6 2.02587 0.00512 -0.00713 -0.00031 -0.00753 2.01834 A7 2.12949 -0.00187 0.00274 -0.00316 -0.00040 2.12909 A8 2.08057 0.00089 -0.00132 0.00132 -0.00001 2.08055 A9 2.07313 0.00097 -0.00141 0.00184 0.00041 2.07355 A10 2.08591 -0.00013 -0.00128 0.00106 -0.00022 2.08569 A11 2.09295 -0.00028 0.00055 -0.00282 -0.00227 2.09068 A12 2.10433 0.00041 0.00073 0.00176 0.00249 2.10682 A13 2.08594 -0.00014 -0.00128 0.00101 -0.00027 2.08568 A14 2.10430 0.00042 0.00073 0.00179 0.00252 2.10682 A15 2.09294 -0.00027 0.00055 -0.00280 -0.00225 2.09069 A16 2.12952 -0.00188 0.00274 -0.00321 -0.00045 2.12906 A17 2.08035 0.00091 -0.00133 0.00138 0.00003 2.08039 A18 2.07331 0.00098 -0.00140 0.00183 0.00042 2.07373 A19 2.05569 0.00011 0.00467 0.00031 0.00349 2.05918 A20 1.81118 -0.00028 -0.01365 0.00030 -0.01349 1.79770 A21 2.04925 0.00061 0.00408 0.00546 0.00769 2.05695 A22 1.74923 -0.00075 -0.00329 -0.01274 -0.01589 1.73335 A23 1.97681 0.00068 0.00936 0.01162 0.01992 1.99674 A24 1.74960 -0.00114 -0.00545 -0.01447 -0.01985 1.72975 A25 2.05364 0.00008 0.00457 -0.00007 0.00310 2.05674 A26 1.81780 -0.00022 -0.01377 0.00054 -0.01336 1.80444 A27 2.04710 0.00058 0.00397 0.00519 0.00740 2.05450 A28 1.75006 -0.00071 -0.00293 -0.01183 -0.01464 1.73542 A29 1.97581 0.00065 0.00930 0.01096 0.01930 1.99511 A30 1.74990 -0.00108 -0.00513 -0.01330 -0.01839 1.73151 A31 1.41780 0.01468 0.01031 0.00227 0.01261 1.43041 A32 1.94486 -0.00440 -0.00427 -0.00841 -0.01250 1.93236 A33 1.92730 -0.00381 -0.00282 -0.00460 -0.00727 1.92003 A34 1.94270 -0.00436 -0.00457 -0.00712 -0.01153 1.93117 A35 1.92532 -0.00377 -0.00308 -0.00329 -0.00624 1.91908 A36 2.16452 0.00469 0.00544 0.01531 0.02053 2.18505 D1 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D2 -3.14098 -0.00004 0.00004 -0.00116 -0.00111 3.14109 D3 3.14086 0.00004 -0.00005 0.00123 0.00117 -3.14116 D4 -0.00007 0.00000 0.00000 0.00005 0.00004 -0.00003 D5 0.00010 0.00002 0.00000 0.00066 0.00066 0.00076 D6 3.14118 0.00001 -0.00003 0.00062 0.00058 -3.14143 D7 -3.14088 -0.00002 0.00004 -0.00043 -0.00038 -3.14126 D8 0.00021 -0.00002 0.00001 -0.00048 -0.00046 -0.00025 D9 1.92162 -0.00112 -0.01156 -0.01072 -0.02270 1.89892 D10 0.00847 -0.00007 -0.00081 0.00444 0.00367 0.01214 D11 -1.90225 0.00121 0.01306 0.01935 0.03288 -1.86937 D12 -1.22064 -0.00108 -0.01160 -0.00954 -0.02158 -1.24221 D13 -3.13379 -0.00004 -0.00085 0.00562 0.00479 -3.12899 D14 1.23867 0.00124 0.01302 0.02053 0.03400 1.27268 D15 -0.00003 -0.00002 0.00000 -0.00070 -0.00069 -0.00072 D16 -3.14114 -0.00001 0.00003 -0.00061 -0.00057 3.14147 D17 3.14097 0.00001 -0.00003 0.00038 0.00033 3.14130 D18 -0.00014 0.00001 0.00000 0.00046 0.00045 0.00030 D19 -1.92596 0.00104 0.01127 0.00956 0.02123 -1.90473 D20 -0.00845 0.00007 0.00082 -0.00454 -0.00375 -0.01220 D21 1.90589 -0.00112 -0.01282 -0.01797 -0.03123 1.87466 D22 1.21628 0.00100 0.01131 0.00840 0.02012 1.23640 D23 3.13379 0.00004 0.00086 -0.00569 -0.00485 3.12894 D24 -1.23506 -0.00115 -0.01278 -0.01913 -0.03233 -1.26739 D25 0.00006 0.00002 0.00000 0.00069 0.00068 0.00074 D26 -3.14121 0.00001 0.00002 0.00025 0.00027 -3.14094 D27 3.14118 0.00001 -0.00003 0.00060 0.00057 -3.14144 D28 -0.00010 0.00000 -0.00001 0.00017 0.00016 0.00006 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 -3.14128 -0.00001 0.00002 -0.00045 -0.00042 3.14149 D31 3.14126 0.00001 -0.00002 0.00044 0.00042 -3.14151 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 -0.00006 -0.00002 0.00000 -0.00069 -0.00068 -0.00074 D34 -3.14115 -0.00002 0.00003 -0.00064 -0.00060 3.14144 D35 3.14120 -0.00001 -0.00002 -0.00023 -0.00025 3.14094 D36 0.00011 0.00000 0.00001 -0.00019 -0.00017 -0.00006 D37 -0.00909 -0.00002 0.00090 -0.00482 -0.00398 -0.01307 D38 1.90274 0.00071 0.00008 -0.01145 -0.01157 1.89117 D39 -1.90287 -0.00115 0.00043 -0.00226 -0.00183 -1.90470 D40 -2.14069 0.00026 0.00347 -0.00014 0.00313 -2.13757 D41 -0.22886 0.00099 0.00265 -0.00677 -0.00447 -0.23333 D42 2.24872 -0.00087 0.00300 0.00242 0.00527 2.25399 D43 2.11562 0.00009 -0.00379 -0.00454 -0.00794 2.10768 D44 -2.25573 0.00082 -0.00461 -0.01117 -0.01554 -2.27127 D45 0.22185 -0.00104 -0.00425 -0.00198 -0.00580 0.21605 D46 0.00907 0.00003 -0.00090 0.00485 0.00400 0.01307 D47 -1.90513 -0.00063 -0.00042 0.01289 0.01267 -1.89246 D48 1.90503 0.00108 -0.00014 0.00084 0.00070 1.90574 D49 2.14122 -0.00026 -0.00353 0.00011 -0.00322 2.13800 D50 0.22701 -0.00091 -0.00305 0.00814 0.00545 0.23246 D51 -2.24601 0.00079 -0.00276 -0.00390 -0.00651 -2.25252 D52 -2.11583 -0.00009 0.00389 0.00439 0.00789 -2.10794 D53 2.25315 -0.00074 0.00437 0.01243 0.01657 2.26971 D54 -0.21987 0.00096 0.00465 0.00038 0.00460 -0.21527 Item Value Threshold Converged? Maximum Force 0.006557 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.058715 0.001800 NO RMS Displacement 0.010398 0.001200 NO Predicted change in Energy=-4.658278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593507 -0.713621 -0.004731 2 6 0 0.592797 0.712256 -0.004784 3 6 0 1.828708 1.384364 -0.002954 4 6 0 3.045013 0.696931 -0.000255 5 6 0 3.045666 -0.696053 -0.000230 6 6 0 1.830010 -1.384605 -0.002888 7 6 0 -0.589870 -1.567982 -0.006991 8 6 0 -0.591113 1.566729 -0.007147 9 1 0 1.841433 2.474593 -0.003087 10 1 0 3.980657 1.253327 0.001714 11 1 0 3.981837 -1.251578 0.001748 12 1 0 1.843543 -2.474826 -0.002986 13 1 0 -0.818885 -2.113430 -0.909596 14 1 0 -0.815080 2.115501 -0.909507 15 16 0 -2.394596 0.010354 -0.038914 16 8 0 -3.037209 0.013702 -1.306626 17 8 0 -3.060292 0.013495 1.217056 18 1 0 -0.832748 2.092651 0.904620 19 1 0 -0.836233 -2.090822 0.904771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425877 0.000000 3 C 2.434598 1.406843 0.000000 4 C 2.828349 2.452268 1.397129 0.000000 5 C 2.452226 2.828413 2.410214 1.392983 0.000000 6 C 1.406827 2.434650 2.768970 2.410193 1.397115 7 C 1.459561 2.568694 3.816528 4.282785 3.738640 8 C 2.569694 1.460060 2.426687 3.738718 4.283269 9 H 3.423745 2.159845 1.090303 2.146788 3.391634 10 H 3.916850 3.430801 2.155940 1.088582 2.162011 11 H 3.430776 3.916922 3.403554 2.162020 1.088591 12 H 2.159731 3.423720 3.859219 3.391693 2.146891 13 H 2.184741 3.285731 4.479543 4.863613 4.215526 14 H 3.287349 2.183973 2.888947 4.211816 4.861787 15 S 3.074746 3.068933 4.441339 5.482903 5.486069 16 O 3.925051 3.919147 5.220673 6.258341 6.261932 17 O 3.920676 3.914872 5.222071 6.262881 6.266415 18 H 3.276626 2.182816 2.899777 4.219462 4.861863 19 H 2.183582 3.275159 4.472449 4.863611 4.222979 6 7 8 9 10 6 C 0.000000 7 C 2.426822 0.000000 8 C 3.817359 3.134711 0.000000 9 H 3.859215 4.717379 2.596443 0.000000 10 H 3.403526 5.371180 4.582508 2.463289 0.000000 11 H 2.155940 4.582652 5.371668 4.297174 2.504906 12 H 1.090305 2.596899 4.718235 4.949420 4.297256 13 H 2.893086 1.079192 3.796032 5.380428 5.933055 14 H 4.479865 3.799118 1.079613 2.829771 4.957092 15 S 4.449101 2.397748 2.382407 4.900786 6.495420 16 O 5.229227 3.190649 3.175520 5.617504 7.245610 17 O 5.230487 3.178418 3.163551 5.618956 7.251841 18 H 4.472712 3.780245 1.079954 2.849747 4.968759 19 H 2.903694 1.079522 3.777481 5.370021 5.933066 11 12 13 14 15 11 H 0.000000 12 H 2.463465 0.000000 13 H 4.961881 2.835678 0.000000 14 H 5.931106 5.381557 4.228932 0.000000 15 S 6.500233 4.913170 2.784135 2.772083 0.000000 16 O 7.251192 5.631518 3.098916 3.084335 1.421287 17 O 7.257339 5.632747 3.751048 3.739208 1.421486 18 H 5.931212 5.371045 4.580686 1.814358 2.768679 19 H 4.973287 2.855290 1.814591 4.580961 2.781003 16 17 18 19 16 O 0.000000 17 O 2.523787 0.000000 18 H 3.751172 3.063080 0.000000 19 H 3.763455 3.077679 4.183474 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 -0.825421 0.715531 0.006517 2 6 0 -0.820608 -0.710338 0.006622 3 6 0 -2.054559 -1.386001 -0.000598 4 6 0 -3.272824 -0.702072 -0.006952 5 6 0 -3.277486 0.690904 -0.007082 6 6 0 -2.063830 1.382953 -0.000841 7 6 0 0.355476 1.573294 0.012899 8 6 0 0.365742 -1.561400 0.013091 9 1 0 -2.064145 -2.476262 -0.000708 10 1 0 -4.206852 -1.261159 -0.011830 11 1 0 -4.215241 1.243733 -0.012075 12 1 0 -2.080500 2.473130 -0.001157 13 1 0 0.589577 2.119321 -0.888049 14 1 0 0.597942 -2.109603 -0.887533 15 16 0 2.164923 0.000157 -0.005531 16 8 0 2.816884 -0.001450 -1.268464 17 8 0 2.821336 -0.000958 1.255319 18 1 0 0.602152 -2.086545 0.926674 19 1 0 0.593596 2.096921 0.926399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3353062 0.5728804 0.5104608 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 329.4821321876 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000420 0.000046 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.409183533808E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0012 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 -0.001935674 0.003774903 -0.000026011 2 6 -0.001864213 -0.003757271 -0.000025688 3 6 0.002760594 0.000267154 -0.000120095 4 6 -0.001574644 0.002402265 -0.000017289 5 6 -0.001560957 -0.002404748 -0.000017468 6 6 0.002746178 -0.000293330 -0.000121950 7 6 -0.052246960 0.046627280 -0.000844447 8 6 -0.052721986 -0.046423632 -0.000837522 9 1 -0.000432994 0.000148211 0.000002410 10 1 0.000118536 -0.000363596 0.000016132 11 1 0.000115419 0.000365130 0.000016455 12 1 -0.000429549 -0.000149351 0.000003042 13 1 0.000415112 0.000553648 -0.000180778 14 1 0.000423554 -0.000510901 -0.000170359 15 16 0.105106140 -0.000238745 0.002258605 16 8 0.000544297 -0.000026566 -0.001506578 17 8 0.000201862 -0.000025124 0.001331536 18 1 0.000178510 -0.000660679 0.000113899 19 1 0.000156775 0.000715353 0.000126107 ------------------------------------------------------------------- Cartesian Forces: Max 0.105106140 RMS 0.019179209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067148257 RMS 0.009308508 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.25D-04 DEPred=-4.66D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.4270D+00 3.3051D-01 Trust test= 1.13D+00 RLast= 1.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.01161 0.01385 0.01663 0.02081 Eigenvalues --- 0.02099 0.02105 0.02118 0.02136 0.02141 Eigenvalues --- 0.03252 0.03780 0.05656 0.05726 0.05911 Eigenvalues --- 0.06311 0.06815 0.07917 0.08437 0.10494 Eigenvalues --- 0.10669 0.11798 0.15979 0.16000 0.16000 Eigenvalues --- 0.16180 0.17403 0.22000 0.22571 0.24281 Eigenvalues --- 0.24713 0.32333 0.32497 0.32600 0.32601 Eigenvalues --- 0.32603 0.34830 0.34873 0.34952 0.34984 Eigenvalues --- 0.37906 0.41616 0.41840 0.42623 0.46036 Eigenvalues --- 0.46115 0.46535 0.95817 0.975391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73087678D-04 EMin= 4.36780768D-03 Quartic linear search produced a step of 0.14283. Iteration 1 RMS(Cart)= 0.00890198 RMS(Int)= 0.00005157 Iteration 2 RMS(Cart)= 0.00005415 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001804 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69452 -0.00994 -0.00137 -0.01073 -0.01211 2.68240 R2 2.65852 0.00086 0.00107 0.00323 0.00430 2.66281 R3 2.75817 -0.00460 0.00260 -0.00512 -0.00252 2.75565 R4 2.65855 0.00086 0.00107 0.00321 0.00428 2.66283 R5 2.75911 -0.00452 0.00256 -0.00490 -0.00234 2.75678 R6 2.64019 -0.00115 -0.00123 -0.00420 -0.00542 2.63477 R7 2.06037 0.00014 0.00032 0.00054 0.00086 2.06124 R8 2.63236 0.00227 0.00146 0.00425 0.00572 2.63808 R9 2.05712 -0.00008 -0.00016 -0.00034 -0.00050 2.05662 R10 2.64017 -0.00115 -0.00122 -0.00419 -0.00541 2.63475 R11 2.05714 -0.00009 -0.00016 -0.00035 -0.00051 2.05663 R12 2.06038 0.00014 0.00032 0.00054 0.00087 2.06125 R13 2.03938 -0.00022 -0.00011 -0.00109 -0.00120 2.03818 R14 4.53109 -0.06705 0.00000 0.00000 0.00000 4.53109 R15 2.04000 -0.00028 0.00010 -0.00124 -0.00114 2.03886 R16 2.04017 -0.00021 -0.00014 -0.00104 -0.00118 2.03899 R17 4.50210 -0.06715 0.00000 0.00000 0.00000 4.50210 R18 2.04082 -0.00027 0.00009 -0.00120 -0.00111 2.03970 R19 2.68584 0.00110 -0.00007 0.00107 0.00100 2.68685 R20 2.68622 0.00108 -0.00006 0.00105 0.00099 2.68721 A1 2.06847 0.00200 0.00010 0.00200 0.00211 2.07058 A2 2.19562 -0.00685 0.00103 0.00053 0.00154 2.19716 A3 2.01910 0.00485 -0.00114 -0.00253 -0.00365 2.01544 A4 2.06838 0.00198 0.00009 0.00190 0.00199 2.07037 A5 2.19646 -0.00686 0.00099 0.00041 0.00138 2.19784 A6 2.01834 0.00488 -0.00108 -0.00231 -0.00337 2.01497 A7 2.12909 -0.00178 -0.00006 -0.00222 -0.00228 2.12681 A8 2.08055 0.00044 0.00000 -0.00208 -0.00208 2.07847 A9 2.07355 0.00134 0.00006 0.00430 0.00436 2.07791 A10 2.08569 -0.00020 -0.00003 0.00031 0.00028 2.08596 A11 2.09068 0.00049 -0.00032 0.00248 0.00215 2.09283 A12 2.10682 -0.00028 0.00036 -0.00278 -0.00243 2.10439 A13 2.08568 -0.00021 -0.00004 0.00027 0.00024 2.08591 A14 2.10682 -0.00028 0.00036 -0.00277 -0.00241 2.10441 A15 2.09069 0.00049 -0.00032 0.00249 0.00217 2.09286 A16 2.12906 -0.00179 -0.00006 -0.00226 -0.00233 2.12674 A17 2.08039 0.00045 0.00000 -0.00203 -0.00203 2.07836 A18 2.07373 0.00134 0.00006 0.00429 0.00435 2.07809 A19 2.05918 -0.00044 0.00050 -0.00400 -0.00356 2.05562 A20 1.79770 0.00068 -0.00193 0.00154 -0.00041 1.79729 A21 2.05695 -0.00014 0.00110 -0.00123 -0.00021 2.05674 A22 1.73335 -0.00015 -0.00227 -0.00218 -0.00447 1.72888 A23 1.99674 0.00049 0.00285 0.00795 0.01072 2.00746 A24 1.72975 -0.00040 -0.00284 -0.00366 -0.00648 1.72327 A25 2.05674 -0.00044 0.00044 -0.00409 -0.00370 2.05304 A26 1.80444 0.00070 -0.00191 0.00156 -0.00037 1.80408 A27 2.05450 -0.00015 0.00106 -0.00130 -0.00032 2.05418 A28 1.73542 -0.00013 -0.00209 -0.00176 -0.00387 1.73155 A29 1.99511 0.00047 0.00276 0.00749 0.01019 2.00530 A30 1.73151 -0.00037 -0.00263 -0.00298 -0.00559 1.72591 A31 1.43041 0.01233 0.00180 -0.00425 -0.00247 1.42794 A32 1.93236 -0.00319 -0.00178 -0.00444 -0.00625 1.92611 A33 1.92003 -0.00292 -0.00104 -0.00157 -0.00260 1.91743 A34 1.93117 -0.00318 -0.00165 -0.00401 -0.00568 1.92549 A35 1.91908 -0.00291 -0.00089 -0.00114 -0.00202 1.91706 A36 2.18505 0.00298 0.00293 0.00973 0.01267 2.19772 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.14109 -0.00005 -0.00016 -0.00100 -0.00116 3.13994 D3 -3.14116 0.00005 0.00017 0.00100 0.00116 -3.14000 D4 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D5 0.00076 0.00002 0.00009 0.00060 0.00069 0.00144 D6 -3.14143 0.00001 0.00008 0.00007 0.00015 -3.14128 D7 -3.14126 -0.00003 -0.00005 -0.00030 -0.00035 3.14158 D8 -0.00025 -0.00004 -0.00007 -0.00083 -0.00089 -0.00114 D9 1.89892 0.00001 -0.00324 0.00505 0.00180 1.90073 D10 0.01214 -0.00006 0.00052 0.00838 0.00891 0.02106 D11 -1.86937 0.00005 0.00470 0.01232 0.01704 -1.85233 D12 -1.24221 0.00006 -0.00308 0.00603 0.00293 -1.23929 D13 -3.12899 -0.00001 0.00068 0.00935 0.01004 -3.11896 D14 1.27268 0.00010 0.00486 0.01329 0.01817 1.29084 D15 -0.00072 -0.00002 -0.00010 -0.00059 -0.00069 -0.00141 D16 3.14147 -0.00001 -0.00008 -0.00009 -0.00017 3.14131 D17 3.14130 0.00003 0.00005 0.00031 0.00035 -3.14154 D18 0.00030 0.00004 0.00006 0.00081 0.00087 0.00117 D19 -1.90473 -0.00004 0.00303 -0.00555 -0.00252 -1.90725 D20 -0.01220 0.00006 -0.00054 -0.00844 -0.00898 -0.02118 D21 1.87466 -0.00001 -0.00446 -0.01160 -0.01609 1.85858 D22 1.23640 -0.00009 0.00287 -0.00653 -0.00364 1.23276 D23 3.12894 0.00001 -0.00069 -0.00941 -0.01011 3.11883 D24 -1.26739 -0.00006 -0.00462 -0.01257 -0.01721 -1.28460 D25 0.00074 0.00002 0.00010 0.00060 0.00069 0.00144 D26 -3.14094 0.00002 0.00004 0.00089 0.00093 -3.14002 D27 -3.14144 0.00001 0.00008 0.00009 0.00017 -3.14127 D28 0.00006 0.00001 0.00002 0.00038 0.00040 0.00046 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 3.14149 0.00000 -0.00006 0.00030 0.00024 -3.14146 D31 -3.14151 0.00000 0.00006 -0.00029 -0.00023 3.14144 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -0.00074 -0.00002 -0.00010 -0.00060 -0.00070 -0.00144 D34 3.14144 -0.00001 -0.00009 -0.00008 -0.00016 3.14128 D35 3.14094 -0.00002 -0.00004 -0.00090 -0.00093 3.14001 D36 -0.00006 -0.00001 -0.00002 -0.00037 -0.00040 -0.00046 D37 -0.01307 -0.00007 -0.00057 -0.00900 -0.00956 -0.02263 D38 1.89117 0.00092 -0.00165 -0.01470 -0.01634 1.87482 D39 -1.90470 -0.00121 -0.00026 -0.00639 -0.00666 -1.91136 D40 -2.13757 0.00023 0.00045 -0.00438 -0.00393 -2.14150 D41 -0.23333 0.00121 -0.00064 -0.01009 -0.01072 -0.24405 D42 2.25399 -0.00091 0.00075 -0.00178 -0.00103 2.25296 D43 2.10768 -0.00014 -0.00113 -0.01116 -0.01229 2.09539 D44 -2.27127 0.00084 -0.00222 -0.01687 -0.01907 -2.29034 D45 0.21605 -0.00128 -0.00083 -0.00856 -0.00939 0.20666 D46 0.01307 0.00007 0.00057 0.00900 0.00957 0.02264 D47 -1.89246 -0.00089 0.00181 0.01517 0.01697 -1.87549 D48 1.90574 0.00119 0.00010 0.00594 0.00604 1.91178 D49 2.13800 -0.00022 -0.00046 0.00443 0.00397 2.14197 D50 0.23246 -0.00118 0.00078 0.01060 0.01137 0.24383 D51 -2.25252 0.00089 -0.00093 0.00137 0.00044 -2.25208 D52 -2.10794 0.00014 0.00113 0.01102 0.01214 -2.09580 D53 2.26971 -0.00082 0.00237 0.01718 0.01953 2.28925 D54 -0.21527 0.00125 0.00066 0.00796 0.00861 -0.20666 Item Value Threshold Converged? Maximum Force 0.003618 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.040948 0.001800 NO RMS Displacement 0.008905 0.001200 NO Predicted change in Energy=-9.460019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592753 -0.710313 -0.000394 2 6 0 0.592068 0.709153 -0.000427 3 6 0 1.828633 1.384786 -0.003954 4 6 0 3.042234 0.698395 -0.005719 5 6 0 3.042848 -0.697615 -0.005710 6 6 0 1.829823 -1.385006 -0.003925 7 6 0 -0.588234 -1.565700 0.001096 8 6 0 -0.589647 1.564556 0.000983 9 1 0 1.836942 2.475513 -0.004278 10 1 0 3.979016 1.252355 -0.006956 11 1 0 3.980106 -1.250776 -0.006944 12 1 0 1.838836 -2.475734 -0.004227 13 1 0 -0.815108 -2.110967 -0.901400 14 1 0 -0.811033 2.113598 -0.901101 15 16 0 -2.394649 0.010326 -0.045892 16 8 0 -3.015540 0.013057 -1.324975 17 8 0 -3.066330 0.012817 1.207484 18 1 0 -0.835860 2.078463 0.917666 19 1 0 -0.839713 -2.075922 0.917883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419466 0.000000 3 C 2.432458 1.409109 0.000000 4 C 2.825675 2.450195 1.394260 0.000000 5 C 2.450133 2.825835 2.410542 1.396010 0.000000 6 C 1.409100 2.432602 2.769792 2.410498 1.394252 7 C 1.458225 2.562825 3.814006 4.278606 3.733413 8 C 2.563806 1.458823 2.424958 3.733743 4.279308 9 H 3.420162 2.160962 1.090759 2.147296 3.394548 10 H 3.913935 3.430238 2.154459 1.088318 2.163053 11 H 3.430204 3.914098 3.402210 2.163070 1.088321 12 H 2.160890 3.420226 3.860533 3.394593 2.147406 13 H 2.180760 3.277952 4.473820 4.855290 4.205192 14 H 3.279689 2.179994 2.881645 4.201449 4.853559 15 S 3.073429 3.067720 4.441511 5.480397 5.483536 16 O 3.911210 3.905613 5.205070 6.237528 6.240960 17 O 3.920559 3.915074 5.225950 6.265495 6.268860 18 H 3.265125 2.181028 2.903463 4.218630 4.858354 19 H 2.181761 3.263423 4.466135 4.859978 4.222207 6 7 8 9 10 6 C 0.000000 7 C 2.424804 0.000000 8 C 3.814941 3.130256 0.000000 9 H 3.860526 4.713058 2.591950 0.000000 10 H 3.402164 5.366683 4.579325 2.466699 0.000000 11 H 2.154471 4.579190 5.367383 4.298650 2.503132 12 H 1.090765 2.592076 4.713968 4.951247 4.298724 13 H 2.885851 1.078557 3.791384 5.373452 5.924153 14 H 4.474290 3.794843 1.078988 2.819050 4.948314 15 S 4.449143 2.397749 2.382407 4.897473 6.493671 16 O 5.213185 3.184769 3.170217 5.599510 7.224739 17 O 5.233902 3.176169 3.161882 5.619192 7.255910 18 H 4.466633 3.765812 1.079365 2.855083 4.971963 19 H 2.907493 1.078919 3.762488 5.360077 5.928989 11 12 13 14 15 11 H 0.000000 12 H 2.466894 0.000000 13 H 4.953186 2.825135 0.000000 14 H 5.922292 5.374770 4.224566 0.000000 15 S 6.498415 4.909646 2.779699 2.768208 0.000000 16 O 7.230045 5.612791 3.087523 3.074377 1.421818 17 O 7.261114 5.632209 3.745110 3.734404 1.422010 18 H 5.927248 5.361398 4.567357 1.819276 2.763233 19 H 4.976628 2.860902 1.819786 4.567450 2.774728 16 17 18 19 16 O 0.000000 17 O 2.532968 0.000000 18 H 3.747845 3.053831 0.000000 19 H 3.758785 3.066680 4.154387 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 -0.823664 0.712203 0.013091 2 6 0 -0.819015 -0.707256 0.013245 3 6 0 -2.053622 -1.386341 -0.000067 4 6 0 -3.269081 -0.703342 -0.011606 5 6 0 -3.273593 0.692660 -0.011781 6 6 0 -2.062545 1.383437 -0.000401 7 6 0 0.354881 1.570885 0.023898 8 6 0 0.365035 -1.559355 0.024197 9 1 0 -2.058882 -2.477087 -0.000317 10 1 0 -4.204274 -1.259917 -0.020251 11 1 0 -4.212353 1.243201 -0.020567 12 1 0 -2.074601 2.474135 -0.000914 13 1 0 0.587428 2.116688 -0.876827 14 1 0 0.595147 -2.107871 -0.876021 15 16 0 2.166007 -0.000094 -0.008467 16 8 0 2.797094 -0.001226 -1.282552 17 8 0 2.827666 -0.000577 1.250231 18 1 0 0.605357 -2.072475 0.942881 19 1 0 0.597608 2.081904 0.942598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3345166 0.5738703 0.5116314 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 329.6436523480 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000593 0.000019 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.407968077787E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0012 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 -0.001154305 0.000710269 0.000111122 2 6 -0.001151389 -0.000710596 0.000112720 3 6 0.002239137 0.000676991 -0.000207884 4 6 -0.000764137 0.001183147 -0.000002373 5 6 -0.000761316 -0.001184821 -0.000002409 6 6 0.002255338 -0.000681122 -0.000209739 7 6 -0.053176318 0.046535485 -0.001239732 8 6 -0.053528017 -0.046274964 -0.001238482 9 1 -0.000264545 -0.000118810 0.000005431 10 1 0.000249990 -0.000301091 0.000012644 11 1 0.000248637 0.000302579 0.000012720 12 1 -0.000264449 0.000120592 0.000005476 13 1 0.000297111 -0.000243549 -0.000089382 14 1 0.000284304 0.000252335 -0.000094360 15 16 0.105379623 -0.000296043 0.002850827 16 8 0.000037338 0.000006892 -0.000238435 17 8 -0.000136650 0.000008994 0.000135113 18 1 0.000104614 -0.000136988 0.000038699 19 1 0.000105036 0.000150699 0.000038045 ------------------------------------------------------------------- Cartesian Forces: Max 0.105379623 RMS 0.019256240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066362747 RMS 0.009182185 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.22D-04 DEPred=-9.46D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-02 DXNew= 1.4270D+00 2.0988D-01 Trust test= 1.28D+00 RLast= 7.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00349 0.01162 0.01340 0.01664 0.02081 Eigenvalues --- 0.02099 0.02104 0.02117 0.02136 0.02141 Eigenvalues --- 0.03259 0.04532 0.05621 0.05781 0.05894 Eigenvalues --- 0.06300 0.06803 0.07929 0.08463 0.09779 Eigenvalues --- 0.10632 0.11876 0.15687 0.16000 0.16000 Eigenvalues --- 0.16121 0.16992 0.22000 0.22466 0.24288 Eigenvalues --- 0.24717 0.32194 0.32499 0.32600 0.32602 Eigenvalues --- 0.32607 0.34102 0.34873 0.34914 0.34984 Eigenvalues --- 0.35068 0.41325 0.41618 0.42551 0.46116 Eigenvalues --- 0.46212 0.49428 0.95885 0.975391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.14826331D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39738 -0.39738 Iteration 1 RMS(Cart)= 0.01737315 RMS(Int)= 0.00013448 Iteration 2 RMS(Cart)= 0.00016839 RMS(Int)= 0.00002499 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002499 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68240 -0.00663 -0.00481 -0.00169 -0.00652 2.67588 R2 2.66281 0.00125 0.00171 0.00521 0.00691 2.66972 R3 2.75565 -0.00316 -0.00100 0.00196 0.00095 2.75660 R4 2.66283 0.00124 0.00170 0.00516 0.00685 2.66968 R5 2.75678 -0.00316 -0.00093 0.00190 0.00097 2.75775 R6 2.63477 -0.00012 -0.00215 -0.00236 -0.00450 2.63027 R7 2.06124 -0.00012 0.00034 -0.00030 0.00004 2.06128 R8 2.63808 0.00153 0.00227 0.00316 0.00545 2.64352 R9 2.05662 0.00006 -0.00020 0.00012 -0.00008 2.05655 R10 2.63475 -0.00013 -0.00215 -0.00235 -0.00449 2.63026 R11 2.05663 0.00006 -0.00020 0.00012 -0.00009 2.05654 R12 2.06125 -0.00012 0.00035 -0.00030 0.00004 2.06129 R13 2.03818 0.00014 -0.00048 0.00070 0.00022 2.03840 R14 4.53109 -0.06624 0.00000 0.00000 0.00000 4.53109 R15 2.03886 -0.00006 -0.00045 0.00001 -0.00044 2.03842 R16 2.03899 0.00015 -0.00047 0.00074 0.00027 2.03926 R17 4.50210 -0.06636 0.00000 0.00000 0.00000 4.50210 R18 2.03970 -0.00006 -0.00044 0.00003 -0.00041 2.03930 R19 2.68685 0.00020 0.00040 0.00043 0.00083 2.68767 R20 2.68721 0.00018 0.00039 0.00041 0.00080 2.68801 A1 2.07058 0.00149 0.00084 0.00043 0.00127 2.07185 A2 2.19716 -0.00706 0.00061 -0.00182 -0.00128 2.19588 A3 2.01544 0.00557 -0.00145 0.00139 0.00000 2.01545 A4 2.07037 0.00148 0.00079 0.00043 0.00123 2.07160 A5 2.19784 -0.00704 0.00055 -0.00180 -0.00133 2.19651 A6 2.01497 0.00555 -0.00134 0.00137 0.00009 2.01506 A7 2.12681 -0.00150 -0.00091 -0.00140 -0.00232 2.12449 A8 2.07847 0.00048 -0.00083 -0.00157 -0.00239 2.07608 A9 2.07791 0.00102 0.00173 0.00296 0.00470 2.08261 A10 2.08596 0.00002 0.00011 0.00097 0.00109 2.08705 A11 2.09283 0.00039 0.00086 0.00261 0.00347 2.09630 A12 2.10439 -0.00041 -0.00097 -0.00359 -0.00456 2.09983 A13 2.08591 0.00002 0.00009 0.00097 0.00107 2.08698 A14 2.10441 -0.00041 -0.00096 -0.00359 -0.00455 2.09986 A15 2.09286 0.00039 0.00086 0.00262 0.00348 2.09634 A16 2.12674 -0.00151 -0.00092 -0.00141 -0.00235 2.12439 A17 2.07836 0.00048 -0.00081 -0.00156 -0.00236 2.07600 A18 2.07809 0.00103 0.00173 0.00297 0.00470 2.08279 A19 2.05562 -0.00028 -0.00141 -0.00219 -0.00359 2.05204 A20 1.79729 0.00044 -0.00016 0.00251 0.00225 1.79954 A21 2.05674 -0.00004 -0.00008 -0.00045 -0.00053 2.05620 A22 1.72888 0.00012 -0.00178 0.00080 -0.00095 1.72793 A23 2.00746 0.00010 0.00426 0.00131 0.00555 2.01301 A24 1.72327 -0.00018 -0.00257 -0.00103 -0.00356 1.71971 A25 2.05304 -0.00028 -0.00147 -0.00218 -0.00364 2.04940 A26 1.80408 0.00046 -0.00015 0.00253 0.00228 1.80636 A27 2.05418 -0.00004 -0.00013 -0.00046 -0.00058 2.05360 A28 1.73155 0.00011 -0.00154 0.00079 -0.00072 1.73082 A29 2.00530 0.00009 0.00405 0.00113 0.00517 2.01047 A30 1.72591 -0.00019 -0.00222 -0.00079 -0.00297 1.72294 A31 1.42794 0.01319 -0.00098 -0.00218 -0.00328 1.42466 A32 1.92611 -0.00292 -0.00248 -0.00097 -0.00345 1.92266 A33 1.91743 -0.00291 -0.00103 0.00032 -0.00068 1.91675 A34 1.92549 -0.00293 -0.00226 -0.00100 -0.00325 1.92223 A35 1.91706 -0.00292 -0.00080 0.00027 -0.00051 1.91654 A36 2.19772 0.00231 0.00504 0.00193 0.00696 2.20467 D1 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D2 3.13994 -0.00007 -0.00046 -0.00153 -0.00199 3.13795 D3 -3.14000 0.00008 0.00046 0.00146 0.00192 -3.13808 D4 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D5 0.00144 0.00003 0.00027 0.00105 0.00132 0.00277 D6 -3.14128 0.00002 0.00006 0.00021 0.00027 -3.14101 D7 3.14158 -0.00005 -0.00014 -0.00029 -0.00042 3.14116 D8 -0.00114 -0.00006 -0.00035 -0.00113 -0.00148 -0.00262 D9 1.90073 0.00022 0.00072 0.01873 0.01944 1.92017 D10 0.02106 -0.00008 0.00354 0.01710 0.02065 0.04171 D11 -1.85233 -0.00012 0.00677 0.01695 0.02375 -1.82858 D12 -1.23929 0.00030 0.00116 0.02018 0.02132 -1.21796 D13 -3.11896 -0.00001 0.00399 0.01854 0.02254 -3.09642 D14 1.29084 -0.00004 0.00722 0.01840 0.02564 1.31648 D15 -0.00141 -0.00003 -0.00027 -0.00101 -0.00129 -0.00269 D16 3.14131 -0.00002 -0.00007 -0.00020 -0.00027 3.14104 D17 -3.14154 0.00005 0.00014 0.00034 0.00048 -3.14106 D18 0.00117 0.00006 0.00035 0.00116 0.00150 0.00267 D19 -1.90725 -0.00022 -0.00100 -0.01880 -0.01979 -1.92704 D20 -0.02118 0.00008 -0.00357 -0.01718 -0.02076 -0.04194 D21 1.85858 0.00013 -0.00639 -0.01674 -0.02315 1.83543 D22 1.23276 -0.00030 -0.00145 -0.02026 -0.02169 1.21107 D23 3.11883 0.00000 -0.00402 -0.01864 -0.02267 3.09616 D24 -1.28460 0.00005 -0.00684 -0.01820 -0.02506 -1.30966 D25 0.00144 0.00003 0.00028 0.00104 0.00131 0.00275 D26 -3.14002 0.00002 0.00037 0.00112 0.00149 -3.13853 D27 -3.14127 0.00002 0.00007 0.00022 0.00029 -3.14099 D28 0.00046 0.00001 0.00016 0.00030 0.00046 0.00092 D29 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D30 -3.14146 -0.00001 0.00010 0.00008 0.00018 -3.14128 D31 3.14144 0.00001 -0.00009 -0.00009 -0.00018 3.14126 D32 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D33 -0.00144 -0.00003 -0.00028 -0.00104 -0.00132 -0.00275 D34 3.14128 -0.00002 -0.00006 -0.00020 -0.00025 3.14103 D35 3.14001 -0.00002 -0.00037 -0.00113 -0.00150 3.13851 D36 -0.00046 -0.00001 -0.00016 -0.00029 -0.00044 -0.00090 D37 -0.02263 -0.00016 -0.00380 -0.01837 -0.02217 -0.04480 D38 1.87482 0.00132 -0.00649 -0.02016 -0.02665 1.84817 D39 -1.91136 -0.00154 -0.00264 -0.01792 -0.02055 -1.93191 D40 -2.14150 -0.00004 -0.00156 -0.01713 -0.01869 -2.16019 D41 -0.24405 0.00143 -0.00426 -0.01892 -0.02317 -0.26722 D42 2.25296 -0.00142 -0.00041 -0.01668 -0.01707 2.23588 D43 2.09539 -0.00013 -0.00488 -0.01843 -0.02332 2.07207 D44 -2.29034 0.00135 -0.00758 -0.02022 -0.02781 -2.31815 D45 0.20666 -0.00151 -0.00373 -0.01798 -0.02171 0.18496 D46 0.02264 0.00016 0.00380 0.01838 0.02218 0.04482 D47 -1.87549 -0.00132 0.00674 0.02013 0.02688 -1.84862 D48 1.91178 0.00155 0.00240 0.01799 0.02038 1.93216 D49 2.14197 0.00005 0.00158 0.01716 0.01873 2.16070 D50 0.24383 -0.00143 0.00452 0.01892 0.02344 0.26727 D51 -2.25208 0.00144 0.00018 0.01677 0.01694 -2.23514 D52 -2.09580 0.00012 0.00482 0.01834 0.02317 -2.07263 D53 2.28925 -0.00136 0.00776 0.02010 0.02787 2.31712 D54 -0.20666 0.00151 0.00342 0.01796 0.02137 -0.18529 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.062964 0.001800 NO RMS Displacement 0.017361 0.001200 NO Predicted change in Energy=-4.945242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592966 -0.708573 0.008639 2 6 0 0.592278 0.707444 0.008638 3 6 0 1.831107 1.386346 -0.006072 4 6 0 3.041842 0.699820 -0.017253 5 6 0 3.042469 -0.699071 -0.017296 6 6 0 1.832301 -1.386590 -0.006136 7 6 0 -0.589481 -1.562750 0.018527 8 6 0 -0.590950 1.561573 0.018428 9 1 0 1.835458 2.477119 -0.006658 10 1 0 3.981062 1.249497 -0.025605 11 1 0 3.982162 -1.247932 -0.025679 12 1 0 1.837352 -2.477365 -0.006749 13 1 0 -0.810072 -2.120442 -0.878054 14 1 0 -0.805822 2.123314 -0.877563 15 16 0 -2.397230 0.010295 -0.063751 16 8 0 -2.986267 0.012818 -1.358294 17 8 0 -3.091500 0.012586 1.177743 18 1 0 -0.843222 2.057511 0.943072 19 1 0 -0.847308 -2.054615 0.943275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416017 0.000000 3 C 2.433495 1.412735 0.000000 4 C 2.825108 2.449712 1.391877 0.000000 5 C 2.449659 2.825312 2.411739 1.398891 0.000000 6 C 1.412756 2.433691 2.772936 2.411684 1.391874 7 C 1.458730 2.559381 3.815366 4.278668 3.733401 8 C 2.560335 1.459336 2.428511 3.733774 4.279430 9 H 3.419453 2.162748 1.090782 2.148084 3.397818 10 H 3.913363 3.432032 2.154394 1.088278 2.162854 11 H 3.432017 3.913564 3.401006 2.162872 1.088275 12 H 2.162720 3.419569 3.863716 3.397854 2.148197 13 H 2.179016 3.278680 4.475907 4.850989 4.195626 14 H 3.280479 2.178239 2.873328 4.191776 4.849253 15 S 3.076245 3.070573 4.446985 5.482801 5.485953 16 O 3.898694 3.893199 5.188659 6.213570 6.216970 17 O 3.932196 3.926813 5.246017 6.286349 6.289687 18 H 3.253770 2.180942 2.916054 4.226022 4.860004 19 H 2.181687 3.251911 4.462665 4.861585 4.229723 6 7 8 9 10 6 C 0.000000 7 C 2.428306 0.000000 8 C 3.816336 3.124323 0.000000 9 H 3.863710 4.711847 2.593513 0.000000 10 H 3.400956 5.366613 4.582862 2.472050 0.000000 11 H 2.154416 4.582683 5.367366 4.299384 2.497429 12 H 1.090787 2.593583 4.712781 4.954484 4.299459 13 H 2.877658 1.078674 3.795909 5.375474 5.919300 14 H 4.476439 3.799585 1.079131 2.803572 4.940005 15 S 4.454609 2.397749 2.382407 4.899401 6.497667 16 O 5.196660 3.181609 3.167262 5.581105 7.200632 17 O 5.253864 3.175778 3.161664 5.634860 7.280050 18 H 4.463323 3.745057 1.079148 2.872871 4.986475 19 H 2.920264 1.078687 3.741374 5.351282 5.930348 11 12 13 14 15 11 H 0.000000 12 H 2.472261 0.000000 13 H 4.945031 2.809879 0.000000 14 H 5.917415 5.376888 4.243758 0.000000 15 S 6.502402 4.911556 2.778884 2.767619 0.000000 16 O 7.205856 5.594192 3.085004 3.072399 1.422256 17 O 7.285179 5.647695 3.739121 3.728777 1.422436 18 H 5.928639 5.352824 4.557728 1.822208 2.760385 19 H 4.991331 2.879003 1.822898 4.557660 2.771320 16 17 18 19 16 O 0.000000 17 O 2.538219 0.000000 18 H 3.750959 3.048203 0.000000 19 H 3.761203 3.060179 4.112128 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 -0.824020 0.710447 0.027203 2 6 0 -0.819427 -0.705563 0.027452 3 6 0 -2.056175 -1.387883 0.000713 4 6 0 -3.268631 -0.704703 -0.022455 5 6 0 -3.273116 0.694181 -0.022744 6 6 0 -2.065016 1.385039 0.000162 7 6 0 0.355912 1.567885 0.048537 8 6 0 0.366000 -1.556422 0.048988 9 1 0 -2.057512 -2.478664 0.000272 10 1 0 -4.206204 -1.256970 -0.039921 11 1 0 -4.214192 1.240446 -0.040433 12 1 0 -2.073069 2.475796 -0.000688 13 1 0 0.583745 2.126054 -0.845933 14 1 0 0.591195 -2.117697 -0.844757 15 16 0 2.168713 -0.000177 -0.015744 16 8 0 2.770419 -0.001261 -1.304449 17 8 0 2.850781 -0.000373 1.232498 18 1 0 0.610561 -2.051528 0.976146 19 1 0 0.603302 2.060593 0.975684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3337077 0.5734617 0.5115740 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 329.6221699355 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000019 -0.001123 0.000008 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.407127474656E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0012 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 -0.000344221 -0.001090294 0.000252531 2 6 -0.000374868 0.001054686 0.000253248 3 6 0.000406294 -0.000009695 -0.000389989 4 6 -0.000380966 0.000172334 0.000003435 5 6 -0.000389440 -0.000174142 0.000004205 6 6 0.000413753 0.000026091 -0.000391426 7 6 -0.052421933 0.046438322 -0.002301562 8 6 -0.052744783 -0.046119169 -0.002312098 9 1 -0.000131726 -0.000278440 0.000008324 10 1 0.000170820 -0.000101132 0.000020435 11 1 0.000170917 0.000101320 0.000020016 12 1 -0.000134937 0.000281876 0.000007567 13 1 0.000330103 -0.000622522 0.000197847 14 1 0.000306750 0.000605781 0.000189139 15 16 0.105661615 -0.000313204 0.004542395 16 8 -0.000234236 0.000018986 0.000643907 17 8 -0.000206718 0.000021018 -0.000635795 18 1 -0.000055032 -0.000074967 -0.000052819 19 1 -0.000041391 0.000063150 -0.000059361 ------------------------------------------------------------------- Cartesian Forces: Max 0.105661615 RMS 0.019201265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066033199 RMS 0.009131224 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.41D-05 DEPred=-4.95D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7604D-01 Trust test= 1.70D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.01162 0.01266 0.01665 0.02080 Eigenvalues --- 0.02099 0.02104 0.02116 0.02136 0.02141 Eigenvalues --- 0.03254 0.04773 0.05586 0.05845 0.05898 Eigenvalues --- 0.06293 0.06583 0.07941 0.08387 0.10613 Eigenvalues --- 0.11810 0.13272 0.15628 0.16000 0.16000 Eigenvalues --- 0.16055 0.19552 0.22000 0.23194 0.24289 Eigenvalues --- 0.24718 0.32425 0.32495 0.32584 0.32600 Eigenvalues --- 0.32602 0.34873 0.34888 0.34911 0.34984 Eigenvalues --- 0.39892 0.41626 0.42480 0.44223 0.46116 Eigenvalues --- 0.47945 0.62515 0.97536 1.018631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.11339668D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16660 1.03521 -1.20181 Iteration 1 RMS(Cart)= 0.05497171 RMS(Int)= 0.00134653 Iteration 2 RMS(Cart)= 0.00167838 RMS(Int)= 0.00026943 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00026943 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67588 -0.00564 -0.01564 -0.00511 -0.02093 2.65495 R2 2.66972 -0.00039 0.00631 0.01263 0.01886 2.68858 R3 2.75660 -0.00363 -0.00287 0.00419 0.00130 2.75790 R4 2.66968 -0.00038 0.00629 0.01252 0.01873 2.68841 R5 2.75775 -0.00363 -0.00265 0.00406 0.00139 2.75914 R6 2.63027 0.00012 -0.00727 -0.00658 -0.01376 2.61650 R7 2.06128 -0.00028 0.00104 -0.00089 0.00015 2.06143 R8 2.64352 0.00070 0.00778 0.00824 0.01618 2.65970 R9 2.05655 0.00010 -0.00061 0.00032 -0.00030 2.05625 R10 2.63026 0.00012 -0.00725 -0.00656 -0.01374 2.61653 R11 2.05654 0.00010 -0.00063 0.00030 -0.00033 2.05621 R12 2.06129 -0.00028 0.00105 -0.00090 0.00015 2.06143 R13 2.03840 0.00009 -0.00141 0.00165 0.00025 2.03865 R14 4.53109 -0.06590 0.00000 0.00000 0.00000 4.53109 R15 2.03842 -0.00007 -0.00144 -0.00009 -0.00154 2.03689 R16 2.03926 0.00010 -0.00138 0.00175 0.00038 2.03964 R17 4.50210 -0.06603 0.00000 0.00000 0.00000 4.50210 R18 2.03930 -0.00007 -0.00141 -0.00005 -0.00145 2.03784 R19 2.68767 -0.00049 0.00134 0.00094 0.00229 2.68996 R20 2.68801 -0.00045 0.00133 0.00092 0.00224 2.69026 A1 2.07185 0.00136 0.00274 0.00120 0.00405 2.07590 A2 2.19588 -0.00674 0.00164 -0.00453 -0.00375 2.19213 A3 2.01545 0.00538 -0.00439 0.00332 -0.00033 2.01512 A4 2.07160 0.00136 0.00260 0.00121 0.00391 2.07551 A5 2.19651 -0.00672 0.00144 -0.00449 -0.00392 2.19259 A6 2.01506 0.00535 -0.00404 0.00327 -0.00002 2.01504 A7 2.12449 -0.00127 -0.00312 -0.00357 -0.00687 2.11762 A8 2.07608 0.00050 -0.00290 -0.00423 -0.00704 2.06904 A9 2.08261 0.00077 0.00602 0.00779 0.01390 2.09651 A10 2.08705 -0.00010 0.00051 0.00238 0.00295 2.09000 A11 2.09630 0.00023 0.00317 0.00667 0.00980 2.10611 A12 2.09983 -0.00013 -0.00368 -0.00905 -0.01276 2.08708 A13 2.08698 -0.00010 0.00046 0.00236 0.00288 2.08986 A14 2.09986 -0.00013 -0.00365 -0.00905 -0.01273 2.08713 A15 2.09634 0.00023 0.00319 0.00669 0.00985 2.10619 A16 2.12439 -0.00126 -0.00319 -0.00359 -0.00696 2.11743 A17 2.07600 0.00049 -0.00283 -0.00421 -0.00696 2.06905 A18 2.08279 0.00077 0.00602 0.00780 0.01390 2.09669 A19 2.05204 -0.00020 -0.00487 -0.00568 -0.01033 2.04170 A20 1.79954 -0.00005 -0.00011 0.00521 0.00399 1.80353 A21 2.05620 0.00015 -0.00034 -0.00081 -0.00108 2.05512 A22 1.72793 0.00046 -0.00553 0.00282 -0.00240 1.72553 A23 2.01301 -0.00014 0.01381 0.00358 0.01725 2.03025 A24 1.71971 -0.00009 -0.00838 -0.00298 -0.01094 1.70877 A25 2.04940 -0.00020 -0.00505 -0.00566 -0.01048 2.03892 A26 1.80636 -0.00003 -0.00006 0.00526 0.00409 1.81045 A27 2.05360 0.00015 -0.00048 -0.00082 -0.00120 2.05240 A28 1.73082 0.00043 -0.00477 0.00275 -0.00170 1.72912 A29 2.01047 -0.00013 0.01310 0.00314 0.01612 2.02659 A30 1.72294 -0.00011 -0.00722 -0.00236 -0.00915 1.71379 A31 1.42466 0.01353 -0.00351 -0.00596 -0.01067 1.41399 A32 1.92266 -0.00262 -0.00809 -0.00228 -0.01035 1.91230 A33 1.91675 -0.00297 -0.00323 0.00071 -0.00226 1.91449 A34 1.92223 -0.00264 -0.00737 -0.00236 -0.00974 1.91249 A35 1.91654 -0.00299 -0.00252 0.00055 -0.00171 1.91483 A36 2.20467 0.00190 0.01639 0.00496 0.02126 2.22593 D1 -0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00014 D2 3.13795 -0.00012 -0.00172 -0.00452 -0.00622 3.13173 D3 -3.13808 0.00012 0.00171 0.00429 0.00598 -3.13211 D4 -0.00008 0.00000 -0.00001 -0.00015 -0.00016 -0.00024 D5 0.00277 0.00006 0.00105 0.00319 0.00423 0.00700 D6 -3.14101 0.00004 0.00023 0.00065 0.00089 -3.14011 D7 3.14116 -0.00008 -0.00049 -0.00075 -0.00123 3.13992 D8 -0.00262 -0.00010 -0.00131 -0.00330 -0.00457 -0.00719 D9 1.92017 0.00030 0.00541 0.05578 0.06109 1.98126 D10 0.04171 -0.00013 0.01415 0.05149 0.06573 0.10744 D11 -1.82858 -0.00005 0.02444 0.05215 0.07682 -1.75176 D12 -1.21796 0.00043 0.00707 0.06003 0.06695 -1.15101 D13 -3.09642 -0.00001 0.01582 0.05574 0.07160 -3.02482 D14 1.31648 0.00007 0.02611 0.05640 0.08268 1.39916 D15 -0.00269 -0.00006 -0.00104 -0.00308 -0.00412 -0.00681 D16 3.14104 -0.00004 -0.00025 -0.00061 -0.00087 3.14017 D17 -3.14106 0.00008 0.00050 0.00092 0.00141 -3.13964 D18 0.00267 0.00010 0.00130 0.00339 0.00466 0.00733 D19 -1.92704 -0.00029 -0.00632 -0.05593 -0.06214 -1.98918 D20 -0.04194 0.00013 -0.01426 -0.05172 -0.06606 -0.10801 D21 1.83543 0.00004 -0.02319 -0.05160 -0.07502 1.76041 D22 1.21107 -0.00042 -0.00799 -0.06024 -0.06808 1.14298 D23 3.09616 0.00000 -0.01593 -0.05603 -0.07200 3.02416 D24 -1.30966 -0.00008 -0.02486 -0.05592 -0.08096 -1.39061 D25 0.00275 0.00006 0.00105 0.00316 0.00420 0.00696 D26 -3.13853 0.00004 0.00136 0.00339 0.00475 -3.13378 D27 -3.14099 0.00003 0.00025 0.00067 0.00089 -3.14010 D28 0.00092 0.00002 0.00056 0.00089 0.00144 0.00235 D29 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D30 -3.14128 -0.00002 0.00032 0.00023 0.00056 -3.14072 D31 3.14126 0.00002 -0.00031 -0.00025 -0.00057 3.14070 D32 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D33 -0.00275 -0.00006 -0.00106 -0.00316 -0.00421 -0.00696 D34 3.14103 -0.00003 -0.00023 -0.00059 -0.00079 3.14024 D35 3.13851 -0.00004 -0.00137 -0.00342 -0.00480 3.13370 D36 -0.00090 -0.00002 -0.00055 -0.00085 -0.00139 -0.00228 D37 -0.04480 -0.00034 -0.01518 -0.05531 -0.07039 -0.11519 D38 1.84817 0.00150 -0.02408 -0.05976 -0.08383 1.76434 D39 -1.93191 -0.00175 -0.01142 -0.05389 -0.06517 -1.99708 D40 -2.16019 -0.00028 -0.00784 -0.05193 -0.05967 -2.21986 D41 -0.26722 0.00156 -0.01674 -0.05638 -0.07311 -0.34034 D42 2.23588 -0.00168 -0.00408 -0.05051 -0.05445 2.18143 D43 2.07207 -0.00023 -0.01865 -0.05561 -0.07427 1.99780 D44 -2.31815 0.00161 -0.02756 -0.06006 -0.08771 -2.40586 D45 0.18496 -0.00163 -0.01490 -0.05419 -0.06905 0.11591 D46 0.04482 0.00034 0.01519 0.05532 0.07043 0.11525 D47 -1.84862 -0.00152 0.02487 0.05968 0.08455 -1.76407 D48 1.93216 0.00176 0.01066 0.05408 0.06460 1.99676 D49 2.16070 0.00028 0.00789 0.05200 0.05981 2.22051 D50 0.26727 -0.00158 0.01757 0.05637 0.07393 0.34120 D51 -2.23514 0.00170 0.00336 0.05077 0.05398 -2.18116 D52 -2.07263 0.00022 0.01844 0.05537 0.07383 -1.99881 D53 2.31712 -0.00163 0.02812 0.05974 0.08795 2.40507 D54 -0.18529 0.00165 0.01391 0.05414 0.06800 -0.11729 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.189181 0.001800 NO RMS Displacement 0.054890 0.001200 NO Predicted change in Energy=-1.353260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593275 -0.702973 0.037030 2 6 0 0.592585 0.701967 0.037114 3 6 0 1.836491 1.390518 -0.013092 4 6 0 3.038250 0.704054 -0.053593 5 6 0 3.038900 -0.703399 -0.053789 6 6 0 1.837666 -1.390816 -0.013423 7 6 0 -0.592397 -1.553116 0.073611 8 6 0 -0.594076 1.551867 0.073517 9 1 0 1.828848 2.481353 -0.014107 10 1 0 3.983791 1.241644 -0.084520 11 1 0 3.984891 -1.240151 -0.084841 12 1 0 1.830679 -2.481656 -0.014601 13 1 0 -0.793891 -2.150005 -0.802143 14 1 0 -0.789158 2.153596 -0.801024 15 16 0 -2.400003 0.010202 -0.120802 16 8 0 -2.886907 0.012057 -1.458404 17 8 0 -3.164102 0.011846 1.080384 18 1 0 -0.866491 1.989051 1.020915 19 1 0 -0.871206 -1.985056 1.020979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404940 0.000000 3 C 2.435324 1.422647 0.000000 4 C 2.822382 2.447348 1.384593 0.000000 5 C 2.447310 2.822724 2.414939 1.407453 0.000000 6 C 1.422738 2.435677 2.781334 2.414849 1.384606 7 C 1.459418 2.547727 3.817328 4.276985 3.731564 8 C 2.548615 1.460075 2.437455 3.732122 4.277960 9 H 3.416019 2.167299 1.090862 2.150117 3.407116 10 H 3.910487 3.436034 2.153640 1.088121 2.162627 11 H 3.436054 3.910810 3.397232 2.162646 1.088102 12 H 2.167382 3.416286 3.872179 3.407125 2.150241 13 H 2.173095 3.280306 4.480716 4.836454 4.164491 14 H 3.282292 2.172306 2.845550 4.160394 4.834749 15 S 3.081111 3.075558 4.456989 5.482750 5.485926 16 O 3.854771 3.849599 5.128311 6.128609 6.131885 17 O 3.964523 3.959467 5.301166 6.343046 6.346271 18 H 3.216511 2.180218 2.955253 4.248857 4.863780 19 H 2.180963 3.214151 4.449205 4.865169 4.252846 6 7 8 9 10 6 C 0.000000 7 C 2.437032 0.000000 8 C 3.818417 3.104983 0.000000 9 H 3.872179 4.706067 2.596572 0.000000 10 H 3.397168 5.364437 4.591087 2.487090 0.000000 11 H 2.153688 4.590710 5.365387 4.301524 2.481795 12 H 1.090864 2.596395 4.707070 4.963010 4.301598 13 H 2.850183 1.078805 3.809273 5.380450 5.902924 14 H 4.481448 3.813582 1.079331 2.753293 4.911831 15 S 4.464552 2.397749 2.382407 4.899098 6.501584 16 O 5.135915 3.172004 3.158302 5.515593 7.113785 17 O 5.308631 3.174329 3.160772 5.676789 7.345869 18 H 4.450374 3.676882 1.078380 2.928905 5.030491 19 H 2.959916 1.077874 3.672098 5.320762 5.933357 11 12 13 14 15 11 H 0.000000 12 H 2.487348 0.000000 13 H 4.917226 2.760177 0.000000 14 H 5.901014 5.382152 4.303603 0.000000 15 S 6.506270 4.911141 2.776745 2.766163 0.000000 16 O 7.118729 5.528000 3.079920 3.069021 1.423467 17 O 7.350738 5.688970 3.719598 3.710410 1.423622 18 H 5.931808 5.322992 4.523339 1.830987 2.751549 19 H 5.035812 2.935851 1.832200 4.522705 2.760786 16 17 18 19 16 O 0.000000 17 O 2.553876 0.000000 18 H 3.760001 3.031814 0.000000 19 H 3.768136 3.041138 3.974110 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 -0.823594 0.704810 0.071742 2 6 0 -0.819176 -0.700124 0.072262 3 6 0 -2.060324 -1.391992 0.003016 4 6 0 -3.263130 -0.708736 -0.056291 5 6 0 -3.267512 0.698710 -0.056923 6 6 0 -2.068876 1.389329 0.001824 7 6 0 0.359110 1.558111 0.126415 8 6 0 0.369030 -1.546856 0.127287 9 1 0 -2.049772 -2.482803 0.002450 10 1 0 -4.206649 -1.248845 -0.101688 11 1 0 -4.214330 1.232937 -0.102778 12 1 0 -2.064766 2.480184 0.000424 13 1 0 0.572551 2.155304 -0.746296 14 1 0 0.579223 -2.148293 -0.743946 15 16 0 2.173651 -0.000447 -0.039521 16 8 0 2.681207 -0.001358 -1.369424 17 8 0 2.919066 0.000255 1.173350 18 1 0 0.627906 -1.983067 1.078921 19 1 0 0.622073 1.991039 1.077854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3296677 0.5735275 0.5126388 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 329.6816752867 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000054 -0.003581 0.000023 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.405605291912E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0012 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 0.001110807 -0.007341857 0.000661489 2 6 0.000990338 0.007217402 0.000662065 3 6 -0.004129360 -0.001269668 -0.000855359 4 6 0.001127284 -0.002607573 -0.000028984 5 6 0.001087342 0.002605097 -0.000023993 6 6 -0.004125730 0.001340482 -0.000854554 7 6 -0.050016185 0.045892710 -0.005667671 8 6 -0.050233754 -0.045407536 -0.005701897 9 1 0.000302997 -0.000681333 0.000001432 10 1 0.000014720 0.000440895 0.000050535 11 1 0.000019304 -0.000444015 0.000048382 12 1 0.000291322 0.000688598 -0.000001542 13 1 0.000374212 -0.001858646 0.001077818 14 1 0.000319439 0.001765913 0.001051875 15 16 0.105760792 -0.000367959 0.009925648 16 8 -0.001350505 0.000057639 0.003052080 17 8 -0.000294350 0.000059668 -0.002819759 18 1 -0.000649845 0.000120920 -0.000280538 19 1 -0.000598827 -0.000210736 -0.000297030 ------------------------------------------------------------------- Cartesian Forces: Max 0.105760792 RMS 0.019073506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064560355 RMS 0.008970612 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.52D-04 DEPred=-1.35D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 1.4270D+00 1.1916D+00 Trust test= 1.12D+00 RLast= 3.97D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.01163 0.01264 0.01666 0.02080 Eigenvalues --- 0.02099 0.02103 0.02115 0.02135 0.02141 Eigenvalues --- 0.03241 0.04676 0.05470 0.05871 0.05898 Eigenvalues --- 0.06268 0.06601 0.07967 0.08483 0.10542 Eigenvalues --- 0.11964 0.13190 0.15888 0.16000 0.16000 Eigenvalues --- 0.16108 0.20327 0.22000 0.23538 0.24266 Eigenvalues --- 0.24706 0.32430 0.32462 0.32599 0.32602 Eigenvalues --- 0.32604 0.34873 0.34887 0.34961 0.34984 Eigenvalues --- 0.39319 0.41648 0.42566 0.45182 0.46117 Eigenvalues --- 0.50810 0.76836 0.97535 1.115211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.01200839D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.70020 0.00000 0.00298 0.29682 Iteration 1 RMS(Cart)= 0.15343707 RMS(Int)= 0.08507838 Iteration 2 RMS(Cart)= 0.12745479 RMS(Int)= 0.00909061 Iteration 3 RMS(Cart)= 0.00847932 RMS(Int)= 0.00594989 Iteration 4 RMS(Cart)= 0.00001993 RMS(Int)= 0.00594987 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00594987 Iteration 1 RMS(Cart)= 0.00004130 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65495 -0.00122 0.01183 -0.09281 -0.08471 2.57025 R2 2.68858 -0.00375 -0.00900 0.08540 0.07475 2.76334 R3 2.75790 -0.00461 0.00007 0.00443 0.00429 2.76219 R4 2.68841 -0.00369 -0.00894 0.08487 0.07427 2.76269 R5 2.75914 -0.00464 -0.00002 0.00482 0.00456 2.76370 R6 2.61650 0.00141 0.00709 -0.06424 -0.05547 2.56103 R7 2.06143 -0.00068 -0.00031 -0.00018 -0.00050 2.06094 R8 2.65970 -0.00129 -0.00818 0.07578 0.07091 2.73061 R9 2.05625 0.00023 0.00026 -0.00106 -0.00080 2.05545 R10 2.61653 0.00140 0.00707 -0.06413 -0.05538 2.56115 R11 2.05621 0.00023 0.00028 -0.00120 -0.00093 2.05529 R12 2.06143 -0.00069 -0.00031 -0.00022 -0.00053 2.06090 R13 2.03865 0.00008 0.00022 0.00145 0.00167 2.04032 R14 4.53109 -0.06438 0.00000 0.00000 0.00000 4.53109 R15 2.03689 -0.00002 0.00093 -0.00696 -0.00603 2.03086 R16 2.03964 0.00007 0.00016 0.00202 0.00217 2.04182 R17 4.50210 -0.06456 0.00000 0.00000 0.00000 4.50210 R18 2.03784 -0.00003 0.00089 -0.00662 -0.00573 2.03211 R19 2.68996 -0.00241 -0.00123 0.00934 0.00811 2.69807 R20 2.69026 -0.00222 -0.00121 0.00930 0.00809 2.69834 A1 2.07590 0.00079 -0.00222 0.01816 0.01846 2.09435 A2 2.19213 -0.00599 0.00105 -0.02048 -0.03861 2.15352 A3 2.01512 0.00520 0.00118 0.00204 0.01940 2.03452 A4 2.07551 0.00081 -0.00213 0.01757 0.01796 2.09348 A5 2.19259 -0.00594 0.00116 -0.02123 -0.03929 2.15330 A6 2.01504 0.00512 0.00098 0.00338 0.02054 2.03559 A7 2.11762 -0.00056 0.00343 -0.03137 -0.03177 2.08585 A8 2.06904 0.00059 0.00344 -0.03261 -0.02731 2.04174 A9 2.09651 -0.00003 -0.00687 0.06389 0.05888 2.15539 A10 2.09000 -0.00026 -0.00129 0.01368 0.01346 2.10346 A11 2.10611 -0.00026 -0.00462 0.04433 0.03917 2.14528 A12 2.08708 0.00052 0.00591 -0.05801 -0.05263 2.03444 A13 2.08986 -0.00025 -0.00125 0.01340 0.01322 2.10308 A14 2.08713 0.00051 0.00589 -0.05791 -0.05255 2.03458 A15 2.10619 -0.00027 -0.00464 0.04451 0.03933 2.14552 A16 2.11743 -0.00053 0.00348 -0.03173 -0.03207 2.08537 A17 2.06905 0.00056 0.00339 -0.03228 -0.02704 2.04201 A18 2.09669 -0.00003 -0.00687 0.06392 0.05890 2.15559 A19 2.04170 0.00003 0.00523 -0.04572 -0.03578 2.00592 A20 1.80353 -0.00142 -0.00175 0.00661 -0.01988 1.78365 A21 2.05512 0.00075 0.00055 -0.00099 0.00058 2.05570 A22 1.72553 0.00146 0.00233 -0.00341 0.00804 1.73357 A23 2.03025 -0.00086 -0.01002 0.07804 0.06602 2.09627 A24 1.70877 0.00008 0.00627 -0.05384 -0.04079 1.66798 A25 2.03892 0.00005 0.00533 -0.04621 -0.03600 2.00292 A26 1.81045 -0.00140 -0.00180 0.00697 -0.01970 1.79075 A27 2.05240 0.00077 0.00063 -0.00137 0.00070 2.05310 A28 1.72912 0.00139 0.00188 -0.00068 0.01031 1.73943 A29 2.02659 -0.00082 -0.00940 0.07309 0.06167 2.08826 A30 1.71379 0.00001 0.00529 -0.04576 -0.03359 1.68020 A31 1.41399 0.01468 0.00491 -0.05267 -0.07367 1.34032 A32 1.91230 -0.00173 0.00599 -0.04349 -0.03575 1.87656 A33 1.91449 -0.00322 0.00165 -0.01108 -0.00347 1.91102 A34 1.91249 -0.00177 0.00558 -0.04085 -0.03371 1.87878 A35 1.91483 -0.00326 0.00127 -0.00883 -0.00170 1.91313 A36 2.22593 0.00071 -0.01222 0.09414 0.07874 2.30467 D1 -0.00014 0.00000 0.00003 -0.00048 -0.00047 -0.00061 D2 3.13173 -0.00030 0.00280 -0.03774 -0.03562 3.09611 D3 -3.13211 0.00029 -0.00271 0.03633 0.03427 -3.09783 D4 -0.00024 0.00000 0.00006 -0.00092 -0.00088 -0.00112 D5 0.00700 0.00015 -0.00187 0.02461 0.02328 0.03028 D6 -3.14011 0.00009 -0.00039 0.00634 0.00691 -3.13320 D7 3.13992 -0.00017 0.00060 -0.00868 -0.00947 3.13045 D8 -0.00719 -0.00023 0.00208 -0.02695 -0.02583 -0.03302 D9 1.98126 0.00060 -0.02468 0.34054 0.31167 2.29292 D10 0.10744 -0.00030 -0.02854 0.35923 0.32745 0.43489 D11 -1.75176 0.00018 -0.03521 0.42013 0.38781 -1.36395 D12 -1.15101 0.00090 -0.02733 0.37614 0.34529 -0.80571 D13 -3.02482 0.00001 -0.03120 0.39483 0.36108 -2.66374 D14 1.39916 0.00049 -0.03787 0.45573 0.42144 1.82060 D15 -0.00681 -0.00015 0.00182 -0.02395 -0.02265 -0.02946 D16 3.14017 -0.00009 0.00039 -0.00615 -0.00672 3.13345 D17 -3.13964 0.00018 -0.00067 0.00973 0.01052 -3.12913 D18 0.00733 0.00024 -0.00210 0.02754 0.02645 0.03378 D19 -1.98918 -0.00054 0.02531 -0.34508 -0.31558 -2.30476 D20 -0.10801 0.00029 0.02870 -0.36099 -0.32911 -0.43712 D21 1.76041 -0.00024 0.03421 -0.41226 -0.38092 1.37948 D22 1.14298 -0.00084 0.02800 -0.38112 -0.34965 0.79333 D23 3.02416 -0.00001 0.03138 -0.39703 -0.36319 2.66097 D24 -1.39061 -0.00055 0.03689 -0.44830 -0.41500 -1.80561 D25 0.00696 0.00015 -0.00186 0.02446 0.02308 0.03003 D26 -3.13378 0.00010 -0.00215 0.02627 0.02443 -3.10935 D27 -3.14010 0.00009 -0.00040 0.00608 0.00577 -3.13433 D28 0.00235 0.00004 -0.00069 0.00789 0.00712 0.00947 D29 -0.00004 0.00000 0.00001 -0.00015 -0.00014 -0.00019 D30 -3.14072 -0.00005 -0.00029 0.00181 0.00129 -3.13943 D31 3.14070 0.00005 0.00029 -0.00190 -0.00137 3.13933 D32 0.00002 0.00000 -0.00001 0.00007 0.00006 0.00009 D33 -0.00696 -0.00015 0.00186 -0.02446 -0.02307 -0.03003 D34 3.14024 -0.00009 0.00036 -0.00560 -0.00529 3.13495 D35 3.13370 -0.00010 0.00217 -0.02651 -0.02465 3.10906 D36 -0.00228 -0.00004 0.00067 -0.00764 -0.00687 -0.00915 D37 -0.11519 -0.00090 0.03059 -0.38441 -0.35142 -0.46661 D38 1.76434 0.00204 0.03797 -0.44252 -0.40494 1.35940 D39 -1.99708 -0.00238 0.02768 -0.35846 -0.32694 -2.32402 D40 -2.21986 -0.00102 0.02466 -0.33605 -0.30970 -2.52956 D41 -0.34034 0.00192 0.03205 -0.39416 -0.36322 -0.70355 D42 2.18143 -0.00249 0.02175 -0.31010 -0.28522 1.89621 D43 1.99780 -0.00050 0.03290 -0.40285 -0.36976 1.62804 D44 -2.40586 0.00244 0.04029 -0.46097 -0.42328 -2.82914 D45 0.11591 -0.00197 0.02999 -0.37690 -0.34528 -0.22937 D46 0.11525 0.00090 -0.03060 0.38459 0.35161 0.46686 D47 -1.76407 -0.00209 -0.03844 0.44567 0.40764 -1.35643 D48 1.99676 0.00243 -0.02727 0.35611 0.32496 2.32172 D49 2.22051 0.00102 -0.02473 0.33668 0.31026 2.53078 D50 0.34120 -0.00198 -0.03257 0.39776 0.36629 0.70749 D51 -2.18116 0.00254 -0.02139 0.30820 0.28361 -1.89755 D52 -1.99881 0.00051 -0.03268 0.40091 0.36817 -1.63064 D53 2.40507 -0.00248 -0.04052 0.46198 0.42419 2.82926 D54 -0.11729 0.00203 -0.02935 0.37243 0.34151 0.22422 Item Value Threshold Converged? Maximum Force 0.004741 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 1.107879 0.001800 NO RMS Displacement 0.275513 0.001200 NO Predicted change in Energy=-3.312000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595746 -0.680301 0.177175 2 6 0 0.595036 0.679815 0.177420 3 6 0 1.840084 1.410319 -0.053921 4 6 0 2.994094 0.722703 -0.233122 5 6 0 2.994747 -0.722272 -0.233872 6 6 0 1.841080 -1.410705 -0.055119 7 6 0 -0.612357 -1.485329 0.347338 8 6 0 -0.614926 1.483697 0.346631 9 1 0 1.782634 2.499402 -0.051206 10 1 0 3.955563 1.209644 -0.379905 11 1 0 3.956529 -1.208289 -0.381053 12 1 0 1.784072 -2.499793 -0.052874 13 1 0 -0.738113 -2.276067 -0.376988 14 1 0 -0.732382 2.281514 -0.372488 15 16 0 -2.327929 0.009871 -0.407902 16 8 0 -2.300643 0.009344 -1.835399 17 8 0 -3.406355 0.009345 0.527994 18 1 0 -0.996713 1.606424 1.344404 19 1 0 -1.003025 -1.598336 1.342100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360116 0.000000 3 C 2.443865 1.461950 0.000000 4 C 2.808707 2.434309 1.355237 0.000000 5 C 2.434323 2.809558 2.431784 1.444975 0.000000 6 C 1.462296 2.444785 2.821025 2.431575 1.355301 7 C 1.461690 2.484858 3.815790 4.268351 3.732460 8 C 2.485423 1.462487 2.488554 3.733664 4.270014 9 H 3.401672 2.184846 1.090600 2.158098 3.446994 10 H 3.894946 3.447386 2.149834 1.087695 2.162589 11 H 3.447500 3.895698 3.382819 2.162613 1.087612 12 H 2.185313 3.402462 3.910514 3.446900 2.158257 13 H 2.152381 3.289664 4.510090 4.789852 4.045862 14 H 3.292173 2.151716 2.734602 4.041774 4.788886 15 S 3.060478 3.055348 4.411224 5.372393 5.375611 16 O 3.593763 3.589697 4.720383 5.577670 5.580439 17 O 4.076211 4.072292 5.461362 6.484899 6.487665 18 H 3.021168 2.180395 3.168783 4.381334 4.883188 19 H 2.180804 3.016662 4.368541 4.883185 4.385584 6 7 8 9 10 6 C 0.000000 7 C 2.487346 0.000000 8 C 3.817189 2.969027 0.000000 9 H 3.910546 4.666144 2.634051 0.000000 10 H 3.382714 5.353285 4.635982 2.548164 0.000000 11 H 2.149960 4.634870 5.354859 4.310637 2.417934 12 H 1.090581 2.632903 4.667225 4.999195 4.310713 13 H 2.739468 1.079689 3.830747 5.409750 5.846433 14 H 4.511753 3.836882 1.080482 2.544799 4.808929 15 S 4.418498 2.397749 2.382407 4.818892 6.397071 16 O 4.726500 3.138263 3.126757 5.104594 6.534470 17 O 5.467370 3.173817 3.162069 5.784588 7.514176 18 H 4.372047 3.271208 1.075348 3.235723 5.258870 19 H 3.174328 1.074683 3.261979 5.147101 5.952953 11 12 13 14 15 11 H 0.000000 12 H 2.548578 0.000000 13 H 4.814543 2.552748 0.000000 14 H 5.845057 5.412541 4.557587 0.000000 15 S 6.401488 4.830426 2.784597 2.776218 0.000000 16 O 6.538345 5.114495 3.129148 3.124469 1.427758 17 O 7.518049 5.794283 3.627894 3.622672 1.427902 18 H 5.952681 5.152297 4.254855 1.863689 2.718766 19 H 5.264842 3.244454 1.866751 4.250447 2.721067 16 17 18 19 16 O 0.000000 17 O 2.609258 0.000000 18 H 3.789728 3.003924 0.000000 19 H 3.790112 3.003898 3.204767 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 -0.804444 0.682216 0.292027 2 6 0 -0.800574 -0.677893 0.293568 3 6 0 -2.033218 -1.411538 0.011339 4 6 0 -3.180378 -0.726806 -0.216333 5 6 0 -3.184369 0.718162 -0.218457 6 6 0 -2.040741 1.409475 0.007471 7 6 0 0.393657 1.490246 0.511526 8 6 0 0.403177 -1.478765 0.513694 9 1 0 -1.973390 -2.500478 0.017455 10 1 0 -4.133774 -1.216146 -0.402514 11 1 0 -4.140329 1.201777 -0.405955 12 1 0 -1.986416 2.498696 0.011069 13 1 0 0.547580 2.280674 -0.207681 14 1 0 0.552295 -2.276902 -0.199176 15 16 0 2.142633 -0.001516 -0.170332 16 8 0 2.174729 -0.002245 -1.597728 17 8 0 3.181204 0.002346 0.809596 18 1 0 0.743429 -1.599755 1.526593 19 1 0 0.742357 1.605008 1.521566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2741195 0.5899753 0.5346346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0333451864 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.000211 -0.018625 0.000083 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.389708973267E-01 A.U. after 20 cycles NFock= 19 Conv=0.55D-08 -V/T= 1.0011 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 -0.005500234 -0.053153959 0.002754362 2 6 -0.005763697 0.052678247 0.002747569 3 6 -0.021356335 -0.003225535 0.000197115 4 6 0.009979763 -0.013463188 -0.001605137 5 6 0.009809167 0.013445461 -0.001549838 6 6 -0.021285052 0.003469724 0.000231250 7 6 -0.020855607 0.039652976 -0.021621570 8 6 -0.020734498 -0.038480654 -0.021504471 9 1 0.002139466 -0.001903739 -0.000353066 10 1 -0.000471028 0.002546223 0.000142589 11 1 -0.000448818 -0.002561284 0.000126500 12 1 0.002099834 0.001921387 -0.000363685 13 1 -0.000759676 -0.005099215 0.006296122 14 1 -0.000909312 0.004727477 0.006112483 15 16 0.088245285 -0.000517784 0.033036909 16 8 -0.008456315 0.000181815 0.008768739 17 8 0.002686263 0.000185794 -0.009802286 18 1 -0.004296906 -0.000072308 -0.001849993 19 1 -0.004122301 -0.000331437 -0.001763591 ------------------------------------------------------------------- Cartesian Forces: Max 0.088245285 RMS 0.019354052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049822992 RMS 0.008826761 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= -1.59D-03 DEPred=-3.31D-04 R= 4.80D+00 TightC=F SS= 1.41D+00 RLast= 1.98D+00 DXNew= 2.0041D+00 5.9459D+00 Trust test= 4.80D+00 RLast= 1.98D+00 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.01216 0.01306 0.01669 0.02079 Eigenvalues --- 0.02099 0.02102 0.02115 0.02134 0.02142 Eigenvalues --- 0.03134 0.04713 0.04803 0.05923 0.06083 Eigenvalues --- 0.06303 0.06604 0.07893 0.08550 0.09987 Eigenvalues --- 0.12760 0.13680 0.15950 0.15996 0.16000 Eigenvalues --- 0.16162 0.20070 0.21995 0.23392 0.23401 Eigenvalues --- 0.24599 0.31937 0.32426 0.32600 0.32602 Eigenvalues --- 0.32615 0.34873 0.34886 0.34984 0.35018 Eigenvalues --- 0.40642 0.41748 0.42882 0.45388 0.46120 Eigenvalues --- 0.55876 0.94051 0.97541 3.112861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35001356D-03 EMin= 1.20996652D-04 Quartic linear search produced a step of 0.02098. Iteration 1 RMS(Cart)= 0.05681973 RMS(Int)= 0.00143655 Iteration 2 RMS(Cart)= 0.00174434 RMS(Int)= 0.00040135 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00040135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040135 Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57025 0.03346 -0.00178 -0.00414 -0.00620 2.56405 R2 2.76334 -0.01295 0.00157 0.01050 0.01197 2.77530 R3 2.76219 -0.01825 0.00009 -0.00489 -0.00483 2.75736 R4 2.76269 -0.01280 0.00156 0.01045 0.01190 2.77459 R5 2.76370 -0.01830 0.00010 -0.00487 -0.00481 2.75889 R6 2.56103 0.01048 -0.00116 -0.00629 -0.00735 2.55368 R7 2.06094 -0.00201 -0.00001 -0.00085 -0.00086 2.06007 R8 2.73061 -0.00653 0.00149 0.01079 0.01249 2.74310 R9 2.05545 0.00070 -0.00002 0.00022 0.00020 2.05564 R10 2.56115 0.01040 -0.00116 -0.00630 -0.00735 2.55380 R11 2.05529 0.00073 -0.00002 0.00020 0.00018 2.05547 R12 2.06090 -0.00203 -0.00001 -0.00087 -0.00088 2.06002 R13 2.04032 -0.00040 0.00004 0.00059 0.00062 2.04094 R14 4.53109 -0.04950 0.00000 0.00000 0.00000 4.53109 R15 2.03086 -0.00010 -0.00013 -0.00078 -0.00091 2.02995 R16 2.04182 -0.00048 0.00005 0.00065 0.00069 2.04251 R17 4.50210 -0.04982 0.00000 0.00000 0.00000 4.50210 R18 2.03211 -0.00020 -0.00012 -0.00077 -0.00089 2.03122 R19 2.69807 -0.00893 0.00017 0.00047 0.00064 2.69871 R20 2.69834 -0.00845 0.00017 0.00049 0.00066 2.69901 A1 2.09435 -0.00311 0.00039 0.00189 0.00244 2.09680 A2 2.15352 -0.00210 -0.00081 -0.01004 -0.01214 2.14138 A3 2.03452 0.00517 0.00041 0.00780 0.00927 2.04379 A4 2.09348 -0.00298 0.00038 0.00186 0.00240 2.09588 A5 2.15330 -0.00203 -0.00082 -0.01007 -0.01219 2.14112 A6 2.03559 0.00497 0.00043 0.00785 0.00934 2.04493 A7 2.08585 0.00255 -0.00067 -0.00448 -0.00540 2.08045 A8 2.04174 0.00085 -0.00057 -0.00386 -0.00431 2.03743 A9 2.15539 -0.00339 0.00124 0.00828 0.00964 2.16502 A10 2.10346 0.00041 0.00028 0.00248 0.00282 2.10628 A11 2.14528 -0.00277 0.00082 0.00537 0.00616 2.15144 A12 2.03444 0.00236 -0.00110 -0.00784 -0.00898 2.02547 A13 2.10308 0.00047 0.00028 0.00246 0.00280 2.10588 A14 2.03458 0.00233 -0.00110 -0.00784 -0.00897 2.02561 A15 2.14552 -0.00280 0.00083 0.00538 0.00617 2.15170 A16 2.08537 0.00264 -0.00067 -0.00450 -0.00542 2.07994 A17 2.04201 0.00076 -0.00057 -0.00386 -0.00430 2.03770 A18 2.15559 -0.00340 0.00124 0.00829 0.00965 2.16524 A19 2.00592 0.00162 -0.00075 -0.00329 -0.00374 2.00219 A20 1.78365 -0.00759 -0.00042 -0.00979 -0.01187 1.77178 A21 2.05570 0.00326 0.00001 0.00224 0.00227 2.05797 A22 1.73357 0.00555 0.00017 0.00878 0.00962 1.74319 A23 2.09627 -0.00371 0.00139 0.00529 0.00656 2.10283 A24 1.66798 -0.00046 -0.00086 -0.00691 -0.00740 1.66058 A25 2.00292 0.00170 -0.00076 -0.00316 -0.00360 1.99932 A26 1.79075 -0.00759 -0.00041 -0.00982 -0.01191 1.77884 A27 2.05310 0.00340 0.00001 0.00243 0.00249 2.05559 A28 1.73943 0.00529 0.00022 0.00866 0.00955 1.74898 A29 2.08826 -0.00357 0.00129 0.00487 0.00604 2.09429 A30 1.68020 -0.00071 -0.00070 -0.00620 -0.00653 1.67367 A31 1.34032 0.01851 -0.00155 -0.01579 -0.01907 1.32125 A32 1.87656 0.00180 -0.00075 -0.00198 -0.00259 1.87397 A33 1.91102 -0.00407 -0.00007 0.00029 0.00057 1.91160 A34 1.87878 0.00174 -0.00071 -0.00202 -0.00259 1.87619 A35 1.91313 -0.00417 -0.00004 0.00018 0.00050 1.91363 A36 2.30467 -0.00338 0.00165 0.00789 0.00931 2.31397 D1 -0.00061 0.00000 -0.00001 -0.00007 -0.00009 -0.00069 D2 3.09611 -0.00109 -0.00075 -0.00981 -0.01060 3.08551 D3 -3.09783 0.00108 0.00072 0.00947 0.01023 -3.08760 D4 -0.00112 -0.00001 -0.00002 -0.00026 -0.00028 -0.00140 D5 0.03028 0.00040 0.00049 0.00556 0.00612 0.03639 D6 -3.13320 0.00031 0.00015 0.00268 0.00292 -3.13028 D7 3.13045 -0.00077 -0.00020 -0.00379 -0.00416 3.12630 D8 -0.03302 -0.00087 -0.00054 -0.00666 -0.00735 -0.04037 D9 2.29292 0.00123 0.00654 0.06090 0.06710 2.36003 D10 0.43489 -0.00165 0.00687 0.05727 0.06376 0.49865 D11 -1.36395 0.00226 0.00814 0.07045 0.07872 -1.28524 D12 -0.80571 0.00246 0.00724 0.07026 0.07727 -0.72845 D13 -2.66374 -0.00041 0.00758 0.06663 0.07392 -2.58982 D14 1.82060 0.00349 0.00884 0.07981 0.08888 1.90948 D15 -0.02946 -0.00040 -0.00048 -0.00547 -0.00601 -0.03547 D16 3.13345 -0.00030 -0.00014 -0.00263 -0.00286 3.13058 D17 -3.12913 0.00078 0.00022 0.00407 0.00447 -3.12466 D18 0.03378 0.00088 0.00055 0.00691 0.00761 0.04139 D19 -2.30476 -0.00098 -0.00662 -0.06092 -0.06721 -2.37196 D20 -0.43712 0.00163 -0.00690 -0.05743 -0.06397 -0.50108 D21 1.37948 -0.00251 -0.00799 -0.06976 -0.07789 1.30160 D22 0.79333 -0.00222 -0.00734 -0.07048 -0.07757 0.71576 D23 2.66097 0.00039 -0.00762 -0.06699 -0.07433 2.58664 D24 -1.80561 -0.00375 -0.00871 -0.07932 -0.08825 -1.89387 D25 0.03003 0.00046 0.00048 0.00556 0.00611 0.03615 D26 -3.10935 0.00019 0.00051 0.00472 0.00526 -3.10409 D27 -3.13433 0.00042 0.00012 0.00236 0.00253 -3.13181 D28 0.00947 0.00015 0.00015 0.00152 0.00167 0.01114 D29 -0.00019 0.00000 0.00000 -0.00003 -0.00003 -0.00022 D30 -3.13943 -0.00026 0.00003 -0.00082 -0.00083 -3.14025 D31 3.13933 0.00025 -0.00003 0.00078 0.00078 3.14011 D32 0.00009 -0.00001 0.00000 -0.00001 -0.00001 0.00008 D33 -0.03003 -0.00047 -0.00048 -0.00555 -0.00610 -0.03613 D34 3.13495 -0.00043 -0.00011 -0.00230 -0.00245 3.13250 D35 3.10906 -0.00019 -0.00052 -0.00472 -0.00527 3.10379 D36 -0.00915 -0.00015 -0.00014 -0.00148 -0.00162 -0.01077 D37 -0.46661 -0.00263 -0.00737 -0.06222 -0.06952 -0.53613 D38 1.35940 0.00383 -0.00850 -0.06823 -0.07682 1.28258 D39 -2.32402 -0.00429 -0.00686 -0.05764 -0.06430 -2.38831 D40 -2.52956 -0.00391 -0.00650 -0.05868 -0.06509 -2.59465 D41 -0.70355 0.00255 -0.00762 -0.06469 -0.07239 -0.77594 D42 1.89621 -0.00557 -0.00598 -0.05410 -0.05986 1.83635 D43 1.62804 -0.00115 -0.00776 -0.06431 -0.07206 1.55598 D44 -2.82914 0.00531 -0.00888 -0.07032 -0.07936 -2.90850 D45 -0.22937 -0.00280 -0.00724 -0.05973 -0.06684 -0.29621 D46 0.46686 0.00259 0.00738 0.06219 0.06949 0.53635 D47 -1.35643 -0.00400 0.00855 0.06820 0.07684 -1.27959 D48 2.32172 0.00442 0.00682 0.05769 0.06430 2.38602 D49 2.53078 0.00386 0.00651 0.05871 0.06514 2.59591 D50 0.70749 -0.00274 0.00768 0.06473 0.07249 0.77998 D51 -1.89755 0.00569 0.00595 0.05422 0.05995 -1.83760 D52 -1.63064 0.00118 0.00772 0.06415 0.07188 -1.55876 D53 2.82926 -0.00541 0.00890 0.07016 0.07923 2.90849 D54 0.22422 0.00302 0.00717 0.05965 0.06669 0.29090 Item Value Threshold Converged? Maximum Force 0.038075 0.000450 NO RMS Force 0.005596 0.000300 NO Maximum Displacement 0.249485 0.001800 NO RMS Displacement 0.057111 0.001200 NO Predicted change in Energy=-7.984960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595033 -0.678643 0.206408 2 6 0 0.594312 0.678193 0.206669 3 6 0 1.835453 1.414919 -0.062699 4 6 0 2.979685 0.726012 -0.268333 5 6 0 2.980328 -0.725572 -0.269173 6 6 0 1.836431 -1.415300 -0.064026 7 6 0 -0.616897 -1.467435 0.401621 8 6 0 -0.619603 1.465736 0.400624 9 1 0 1.770391 2.503114 -0.059463 10 1 0 3.941617 1.204262 -0.439427 11 1 0 3.942550 -1.202870 -0.440717 12 1 0 1.771787 -2.503494 -0.061304 13 1 0 -0.730274 -2.297339 -0.280172 14 1 0 -0.724826 2.302591 -0.275274 15 16 0 -2.294441 0.009810 -0.466013 16 8 0 -2.168621 0.009210 -1.888554 17 8 0 -3.427151 0.009335 0.403973 18 1 0 -1.026262 1.522876 1.393963 19 1 0 -1.032369 -1.514418 1.391108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356837 0.000000 3 C 2.448278 1.468249 0.000000 4 C 2.808025 2.432677 1.351350 0.000000 5 C 2.432697 2.808925 2.436201 1.451585 0.000000 6 C 1.468628 2.449256 2.830220 2.435978 1.351410 7 C 1.459135 2.471589 3.812818 4.265612 3.733678 8 C 2.472130 1.459942 2.498909 3.734912 4.267313 9 H 3.402313 2.187309 1.090143 2.159655 3.454322 10 H 3.893849 3.449441 2.149937 1.087800 2.162712 11 H 3.449558 3.894638 3.381653 2.162732 1.087709 12 H 2.187807 3.403145 3.918931 3.454213 2.159812 13 H 2.147877 3.293226 4.517866 4.785874 4.029782 14 H 3.295725 2.147338 2.718120 4.026047 4.785183 15 S 3.045518 3.040416 4.380983 5.326202 5.329421 16 O 3.535505 3.531472 4.619781 5.444628 5.447383 17 O 4.085377 4.081478 5.467033 6.481757 6.484520 18 H 2.980868 2.179315 3.212931 4.409743 4.886134 19 H 2.179558 2.975993 4.349595 4.885679 4.413678 6 7 8 9 10 6 C 0.000000 7 C 2.497672 0.000000 8 C 3.814233 2.933173 0.000000 9 H 3.918973 4.655856 2.645733 0.000000 10 H 3.381544 5.350269 4.645296 2.558439 0.000000 11 H 2.150060 4.644144 5.351873 4.312534 2.407133 12 H 1.090116 2.644528 4.656921 5.006609 4.312609 13 H 2.722625 1.080017 3.825764 5.417231 5.840646 14 H 4.519666 3.831831 1.080849 2.512547 4.796766 15 S 4.388239 2.397749 2.382407 4.785886 6.349476 16 O 4.625859 3.135798 3.124302 5.008088 6.392428 17 O 5.473016 3.174647 3.162822 5.783437 7.512517 18 H 4.353576 3.177150 1.074877 3.300693 5.304965 19 H 3.218269 1.074202 3.167453 5.108834 5.956729 11 12 13 14 15 11 H 0.000000 12 H 2.558865 0.000000 13 H 4.801970 2.520062 0.000000 14 H 5.839523 5.420084 4.599936 0.000000 15 S 6.353840 4.797364 2.793581 2.785123 0.000000 16 O 6.396231 5.017902 3.158466 3.153857 1.428094 17 O 7.516344 5.793077 3.614131 3.608734 1.428254 18 H 5.956915 5.114542 4.181433 1.866861 2.712408 19 H 5.310599 3.309239 1.870134 4.176239 2.713853 16 17 18 19 16 O 0.000000 17 O 2.615259 0.000000 18 H 3.790922 3.005854 0.000000 19 H 3.790606 3.005201 3.037302 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 -0.795795 0.680662 0.336909 2 6 0 -0.791912 -0.676168 0.338749 3 6 0 -2.017327 -1.416136 0.012309 4 6 0 -3.152264 -0.730178 -0.247547 5 6 0 -3.156263 0.721399 -0.250071 6 6 0 -2.024864 1.414071 0.007712 7 6 0 0.403796 1.472549 0.587847 8 6 0 0.413409 -1.460607 0.590320 9 1 0 -1.949942 -2.504168 0.019833 10 1 0 -4.103991 -1.210902 -0.463021 11 1 0 -4.110494 1.196219 -0.467097 12 1 0 -1.962964 2.502418 0.012224 13 1 0 0.547084 2.302020 -0.088823 14 1 0 0.552175 -2.297902 -0.078945 15 16 0 2.123639 -0.001574 -0.198473 16 8 0 2.064677 -0.002737 -1.625349 17 8 0 3.214294 0.002505 0.723679 18 1 0 0.773163 -1.515753 1.601703 19 1 0 0.772292 1.521543 1.595676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2540869 0.5969385 0.5429053 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5223733631 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000084 -0.003929 0.000002 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.375884770231E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 1.0011 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 -0.007004271 -0.060556752 0.002986951 2 6 -0.007251102 0.060061108 0.002960282 3 6 -0.024043585 -0.003996994 0.001217209 4 6 0.011243468 -0.015457241 -0.002146072 5 6 0.011063821 0.015440687 -0.002079903 6 6 -0.023968887 0.004250107 0.001261820 7 6 -0.012834542 0.036532149 -0.023869114 8 6 -0.012685560 -0.035303332 -0.023671180 9 1 0.002445039 -0.001914452 -0.000464361 10 1 -0.000649950 0.002863383 0.000160006 11 1 -0.000624912 -0.002880209 0.000140951 12 1 0.002404284 0.001930897 -0.000475324 13 1 -0.001458845 -0.005017973 0.007123312 14 1 -0.001601615 0.004619442 0.006902991 15 16 0.080941385 -0.000492647 0.035749176 16 8 -0.009565003 0.000178128 0.008716614 17 8 0.003622636 0.000181277 -0.010262187 18 1 -0.005103454 -0.000243490 -0.002187112 19 1 -0.004928906 -0.000194089 -0.002064058 ------------------------------------------------------------------- Cartesian Forces: Max 0.080941385 RMS 0.019519212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045410151 RMS 0.008877686 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= -1.38D-03 DEPred=-7.98D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 3.3704D+00 1.1972D+00 Trust test= 1.73D+00 RLast= 3.99D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -31.38655 0.00001 0.01236 0.01314 0.01669 Eigenvalues --- 0.02079 0.02098 0.02102 0.02116 0.02134 Eigenvalues --- 0.02140 0.03093 0.04198 0.04629 0.05938 Eigenvalues --- 0.06043 0.06306 0.06545 0.07843 0.08769 Eigenvalues --- 0.09835 0.12972 0.13226 0.15982 0.15995 Eigenvalues --- 0.16000 0.16230 0.19115 0.21992 0.23056 Eigenvalues --- 0.23306 0.24572 0.31787 0.32467 0.32600 Eigenvalues --- 0.32602 0.32622 0.34845 0.34873 0.34949 Eigenvalues --- 0.34984 0.40388 0.41770 0.42762 0.45505 Eigenvalues --- 0.46119 0.55747 0.95825 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13866801D+01 EMin=-3.13865481D+01 I= 1 Eig= -3.14D+01 Dot1= 3.86D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.86D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.44D-02. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06100921 RMS(Int)= 0.01692937 Iteration 2 RMS(Cart)= 0.01928988 RMS(Int)= 0.00048482 Iteration 3 RMS(Cart)= 0.00017933 RMS(Int)= 0.00047573 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00047573 Iteration 1 RMS(Cart)= 0.00004716 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56405 0.03910 0.00000 0.38825 0.38834 2.95239 R2 2.77530 -0.01466 0.00000 -0.12858 -0.12874 2.64656 R3 2.75736 -0.02092 0.00000 -0.21104 -0.21080 2.54656 R4 2.77459 -0.01450 0.00000 -0.12813 -0.12831 2.64628 R5 2.75889 -0.02097 0.00000 -0.21063 -0.21036 2.54853 R6 2.55368 0.01170 0.00000 0.09260 0.09278 2.64646 R7 2.06007 -0.00206 0.00000 -0.00341 -0.00341 2.05666 R8 2.74310 -0.00776 0.00000 -0.08689 -0.08652 2.65657 R9 2.05564 0.00066 0.00000 -0.00324 -0.00324 2.05240 R10 2.55380 0.01161 0.00000 0.09243 0.09263 2.64643 R11 2.05547 0.00069 0.00000 -0.00298 -0.00298 2.05250 R12 2.06002 -0.00207 0.00000 -0.00329 -0.00329 2.05673 R13 2.04094 -0.00049 0.00000 -0.00635 -0.00635 2.03459 R14 4.53109 -0.04510 0.00000 0.00000 0.00000 4.53109 R15 2.02995 0.00001 0.00000 0.00836 0.00836 2.03831 R16 2.04251 -0.00058 0.00000 -0.00773 -0.00773 2.03478 R17 4.50210 -0.04541 0.00000 0.00000 0.00000 4.50210 R18 2.03122 -0.00010 0.00000 0.00712 0.00712 2.03834 R19 2.69871 -0.00953 0.00000 -0.04404 -0.04404 2.65467 R20 2.69901 -0.00912 0.00000 -0.04934 -0.04934 2.64967 A1 2.09680 -0.00380 0.00000 -0.04497 -0.04555 2.05125 A2 2.14138 -0.00125 0.00000 0.02923 0.02957 2.17095 A3 2.04379 0.00499 0.00000 0.01555 0.01578 2.05957 A4 2.09588 -0.00366 0.00000 -0.04397 -0.04458 2.05130 A5 2.14112 -0.00120 0.00000 0.02801 0.02840 2.16952 A6 2.04493 0.00480 0.00000 0.01576 0.01598 2.06091 A7 2.08045 0.00311 0.00000 0.03560 0.03560 2.11605 A8 2.03743 0.00088 0.00000 0.00557 0.00557 2.04300 A9 2.16502 -0.00399 0.00000 -0.04108 -0.04109 2.12394 A10 2.10628 0.00052 0.00000 0.00858 0.00915 2.11543 A11 2.15144 -0.00320 0.00000 -0.03272 -0.03301 2.11844 A12 2.02547 0.00269 0.00000 0.02414 0.02385 2.04932 A13 2.10588 0.00059 0.00000 0.00893 0.00951 2.11539 A14 2.02561 0.00265 0.00000 0.02398 0.02369 2.04930 A15 2.15170 -0.00324 0.00000 -0.03291 -0.03320 2.11849 A16 2.07994 0.00321 0.00000 0.03603 0.03606 2.11601 A17 2.03770 0.00079 0.00000 0.00530 0.00529 2.04299 A18 2.16524 -0.00400 0.00000 -0.04124 -0.04126 2.12398 A19 2.00219 0.00214 0.00000 0.04000 0.04017 2.04235 A20 1.77178 -0.00852 0.00000 -0.06626 -0.06586 1.70593 A21 2.05797 0.00353 0.00000 0.02052 0.01839 2.07636 A22 1.74319 0.00597 0.00000 0.02453 0.02535 1.76854 A23 2.10283 -0.00411 0.00000 -0.02922 -0.02971 2.07312 A24 1.66058 -0.00080 0.00000 -0.02201 -0.02125 1.63933 A25 1.99932 0.00223 0.00000 0.04034 0.04041 2.03973 A26 1.77884 -0.00852 0.00000 -0.06641 -0.06595 1.71290 A27 2.05559 0.00369 0.00000 0.02199 0.01975 2.07534 A28 1.74898 0.00569 0.00000 0.02328 0.02408 1.77306 A29 2.09429 -0.00395 0.00000 -0.02753 -0.02809 2.06620 A30 1.67367 -0.00108 0.00000 -0.02373 -0.02295 1.65072 A31 1.32125 0.01860 0.00000 0.08228 0.08094 1.40219 A32 1.87397 0.00218 0.00000 0.00296 0.00227 1.87624 A33 1.91160 -0.00402 0.00000 -0.01004 -0.00979 1.90180 A34 1.87619 0.00212 0.00000 0.00352 0.00285 1.87904 A35 1.91363 -0.00413 0.00000 -0.00961 -0.00934 1.90429 A36 2.31397 -0.00379 0.00000 -0.01939 -0.01977 2.29420 D1 -0.00069 0.00000 0.00000 0.00013 0.00013 -0.00056 D2 3.08551 -0.00116 0.00000 -0.00389 -0.00373 3.08178 D3 -3.08760 0.00115 0.00000 0.00410 0.00393 -3.08367 D4 -0.00140 -0.00001 0.00000 0.00008 0.00007 -0.00133 D5 0.03639 0.00037 0.00000 -0.00341 -0.00344 0.03296 D6 -3.13028 0.00031 0.00000 -0.00008 -0.00003 -3.13031 D7 3.12630 -0.00089 0.00000 -0.00660 -0.00640 3.11989 D8 -0.04037 -0.00095 0.00000 -0.00327 -0.00300 -0.04337 D9 2.36003 0.00104 0.00000 -0.00770 -0.00808 2.35195 D10 0.49865 -0.00199 0.00000 -0.01418 -0.01370 0.48496 D11 -1.28524 0.00280 0.00000 0.04392 0.04453 -1.24071 D12 -0.72845 0.00241 0.00000 -0.00204 -0.00246 -0.73091 D13 -2.58982 -0.00062 0.00000 -0.00852 -0.00808 -2.59790 D14 1.90948 0.00417 0.00000 0.04959 0.05015 1.95962 D15 -0.03547 -0.00037 0.00000 0.00323 0.00327 -0.03220 D16 3.13058 -0.00030 0.00000 0.00001 -0.00002 3.13056 D17 -3.12466 0.00090 0.00000 0.00652 0.00633 -3.11833 D18 0.04139 0.00096 0.00000 0.00330 0.00304 0.04443 D19 -2.37196 -0.00078 0.00000 0.00887 0.00926 -2.36270 D20 -0.50108 0.00197 0.00000 0.01434 0.01385 -0.48723 D21 1.30160 -0.00307 0.00000 -0.04541 -0.04606 1.25554 D22 0.71576 -0.00216 0.00000 0.00315 0.00359 0.71935 D23 2.58664 0.00060 0.00000 0.00862 0.00817 2.59481 D24 -1.89387 -0.00445 0.00000 -0.05113 -0.05173 -1.94560 D25 0.03615 0.00046 0.00000 -0.00224 -0.00238 0.03377 D26 -3.10409 0.00015 0.00000 -0.00341 -0.00341 -3.10751 D27 -3.13181 0.00047 0.00000 0.00204 0.00183 -3.12998 D28 0.01114 0.00017 0.00000 0.00087 0.00079 0.01193 D29 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D30 -3.14025 -0.00029 0.00000 -0.00112 -0.00102 -3.14128 D31 3.14011 0.00028 0.00000 0.00106 0.00097 3.14109 D32 0.00008 -0.00001 0.00000 -0.00007 -0.00007 0.00001 D33 -0.03613 -0.00046 0.00000 0.00220 0.00234 -0.03379 D34 3.13250 -0.00048 0.00000 -0.00222 -0.00200 3.13049 D35 3.10379 -0.00015 0.00000 0.00347 0.00348 3.10727 D36 -0.01077 -0.00017 0.00000 -0.00094 -0.00086 -0.01163 D37 -0.53613 -0.00263 0.00000 0.00737 0.00705 -0.52908 D38 1.28258 0.00403 0.00000 0.03181 0.03150 1.31409 D39 -2.38831 -0.00435 0.00000 -0.00826 -0.00853 -2.39684 D40 -2.59465 -0.00424 0.00000 -0.02295 -0.02283 -2.61748 D41 -0.77594 0.00242 0.00000 0.00150 0.00162 -0.77432 D42 1.83635 -0.00596 0.00000 -0.03857 -0.03841 1.79794 D43 1.55598 -0.00105 0.00000 0.00785 0.00846 1.56444 D44 -2.90850 0.00560 0.00000 0.03230 0.03291 -2.87559 D45 -0.29621 -0.00278 0.00000 -0.00777 -0.00712 -0.30333 D46 0.53635 0.00258 0.00000 -0.00751 -0.00715 0.52920 D47 -1.27959 -0.00421 0.00000 -0.03151 -0.03118 -1.31077 D48 2.38602 0.00448 0.00000 0.00782 0.00812 2.39414 D49 2.59591 0.00417 0.00000 0.02245 0.02235 2.61827 D50 0.77998 -0.00261 0.00000 -0.00155 -0.00168 0.77830 D51 -1.83760 0.00607 0.00000 0.03777 0.03763 -1.79998 D52 -1.55876 0.00109 0.00000 -0.00738 -0.00800 -1.56676 D53 2.90849 -0.00569 0.00000 -0.03138 -0.03203 2.87646 D54 0.29090 0.00299 0.00000 0.00795 0.00728 0.29818 Item Value Threshold Converged? Maximum Force 0.043348 0.000450 NO RMS Force 0.006354 0.000300 NO Maximum Displacement 0.245598 0.001800 NO RMS Displacement 0.070385 0.001200 NO Predicted change in Energy=-5.689715D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537792 -0.781150 0.219213 2 6 0 0.537660 0.781190 0.219520 3 6 0 1.749514 1.428619 -0.051077 4 6 0 2.926425 0.703250 -0.274612 5 6 0 2.926531 -0.702547 -0.275359 6 6 0 1.749763 -1.428279 -0.052355 7 6 0 -0.559699 -1.542354 0.398280 8 6 0 -0.562119 1.541132 0.397740 9 1 0 1.738300 2.516869 -0.059337 10 1 0 3.873654 1.203527 -0.453664 11 1 0 3.873893 -1.202491 -0.454943 12 1 0 1.738719 -2.516563 -0.061281 13 1 0 -0.691312 -2.375782 -0.270499 14 1 0 -0.686547 2.380198 -0.265508 15 16 0 -2.173005 0.009865 -0.460241 16 8 0 -2.056767 0.008913 -1.860212 17 8 0 -3.297186 0.008848 0.377750 18 1 0 -1.006699 1.592926 1.379136 19 1 0 -1.011775 -1.585185 1.376661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562340 0.000000 3 C 2.534641 1.400349 0.000000 4 C 2.855324 2.440581 1.400445 0.000000 5 C 2.440667 2.855361 2.444902 1.405798 0.000000 6 C 1.400500 2.534731 2.856899 2.444862 1.400428 7 C 1.347584 2.575851 3.789600 4.201021 3.648680 8 C 2.575785 1.348625 2.357486 3.650211 4.202123 9 H 3.520758 2.128821 1.088339 2.178806 3.438488 10 H 3.939503 3.429344 2.173641 1.086084 2.135873 11 H 3.429517 3.939586 3.405706 2.135899 1.086134 12 H 2.128981 3.520875 3.945210 3.438510 2.178848 13 H 2.072044 3.423005 4.525400 4.750629 3.986041 14 H 3.424629 2.071416 2.624095 3.983190 4.749500 15 S 2.904441 2.899090 4.191233 5.149701 5.152376 16 O 3.417593 3.413612 4.447056 5.275266 5.277423 17 O 3.918710 3.915047 5.260116 6.296118 6.298197 18 H 3.060573 2.094916 3.109536 4.358425 4.845292 19 H 2.094592 3.056052 4.329684 4.844900 4.361017 6 7 8 9 10 6 C 0.000000 7 C 2.355780 0.000000 8 C 3.790091 3.083487 0.000000 9 H 3.945171 4.686950 2.540258 0.000000 10 H 3.405637 5.283965 4.529343 2.537735 0.000000 11 H 2.173703 4.527718 5.285143 4.307075 2.406018 12 H 1.088376 2.538307 4.687157 5.033432 4.307085 13 H 2.627584 1.076657 3.975607 5.466776 5.803785 14 H 4.526096 3.980342 1.076760 2.437431 4.713321 15 S 4.197945 2.397749 2.382407 4.663057 6.163356 16 O 4.452364 3.122248 3.111272 4.892395 6.210908 17 O 5.265170 3.146503 3.135105 5.642458 7.317066 18 H 4.333005 3.315398 1.078644 3.233868 5.227680 19 H 3.113326 1.078627 3.306711 5.143136 5.915608 11 12 13 14 15 11 H 0.000000 12 H 2.537858 0.000000 13 H 4.717173 2.443080 0.000000 14 H 5.802513 5.468262 4.755986 0.000000 15 S 6.167236 4.673713 2.814734 2.804631 0.000000 16 O 6.214097 4.901009 3.174654 3.169160 1.404789 17 O 7.320184 5.650733 3.591277 3.585041 1.402146 18 H 5.915943 5.147817 4.309456 1.851257 2.692519 19 H 5.231728 3.240426 1.854960 4.304272 2.695709 16 17 18 19 16 O 0.000000 17 O 2.558733 0.000000 18 H 3.755678 2.959460 0.000000 19 H 3.756395 2.960045 3.178116 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 -0.715372 0.783336 0.350511 2 6 0 -0.711547 -0.778998 0.352293 3 6 0 -1.907755 -1.429576 0.025475 4 6 0 -3.074537 -0.707238 -0.253977 5 6 0 -3.077945 0.698555 -0.256049 6 6 0 -1.914726 1.427311 0.021501 7 6 0 0.370646 1.547336 0.580403 8 6 0 0.380408 -1.536134 0.582876 9 1 0 -1.893581 -2.517802 0.018776 10 1 0 -4.011082 -1.209948 -0.477014 11 1 0 -4.016971 1.196060 -0.480566 12 1 0 -1.905856 2.515610 0.012082 13 1 0 0.531663 2.380527 -0.082212 14 1 0 0.537958 -2.375445 -0.072979 15 16 0 2.026313 -0.001690 -0.199648 16 8 0 1.976205 -0.002177 -1.603542 17 8 0 3.109731 0.002735 0.690408 18 1 0 0.778348 -1.586041 1.584188 19 1 0 0.775990 1.592069 1.578968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1707359 0.6413099 0.5712983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1924572684 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000092 -0.001568 -0.000003 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.520134994256E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0015 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 0.042822676 0.097047049 0.000029483 2 6 0.042337897 -0.096968958 0.000185610 3 6 0.033068507 -0.012746988 -0.015246652 4 6 -0.015139302 0.012198198 0.002244311 5 6 -0.015174046 -0.012240947 0.002248200 6 6 0.033344501 0.012775320 -0.015328425 7 6 -0.071690965 0.000831186 -0.000628841 8 6 -0.070837915 -0.000352496 -0.000693413 9 1 0.005457012 0.001101740 -0.000206819 10 1 -0.000142188 0.004108284 0.000819791 11 1 -0.000163747 -0.004099524 0.000815004 12 1 0.005447932 -0.001088163 -0.000214990 13 1 -0.004062108 -0.010775937 0.003934716 14 1 -0.004225670 0.010675549 0.003540199 15 16 0.062742238 -0.000333768 0.027914071 16 8 -0.003175911 0.000111251 -0.015666462 17 8 -0.016177499 0.000110673 0.008915968 18 1 -0.012303539 -0.001109698 -0.001229757 19 1 -0.012127874 0.000757230 -0.001431994 ------------------------------------------------------------------- Cartesian Forces: Max 0.097047049 RMS 0.027267148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072559591 RMS 0.013799242 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 10 9 ITU= 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65039. Iteration 1 RMS(Cart)= 0.04278661 RMS(Int)= 0.00464371 Iteration 2 RMS(Cart)= 0.00601327 RMS(Int)= 0.00010789 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00010757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010757 Iteration 1 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95239 -0.06135 -0.25257 0.00000 -0.25259 2.69980 R2 2.64656 0.02532 0.08373 0.00000 0.08377 2.73033 R3 2.54656 0.07256 0.13710 0.00000 0.13705 2.68361 R4 2.64628 0.02512 0.08345 0.00000 0.08350 2.72977 R5 2.54853 0.07203 0.13681 0.00000 0.13675 2.68529 R6 2.64646 -0.02228 -0.06034 0.00000 -0.06038 2.58608 R7 2.05666 0.00105 0.00222 0.00000 0.00222 2.05888 R8 2.65657 -0.00098 0.05627 0.00000 0.05619 2.71276 R9 2.05240 0.00163 0.00211 0.00000 0.00211 2.05451 R10 2.64643 -0.02236 -0.06025 0.00000 -0.06029 2.58614 R11 2.05250 0.00161 0.00194 0.00000 0.00194 2.05443 R12 2.05673 0.00103 0.00214 0.00000 0.00214 2.05887 R13 2.03459 0.00639 0.00413 0.00000 0.00413 2.03872 R14 4.53109 -0.03185 0.00000 0.00000 0.00000 4.53109 R15 2.03831 0.00375 -0.00544 0.00000 -0.00544 2.03287 R16 2.03478 0.00663 0.00503 0.00000 0.00503 2.03981 R17 4.50210 -0.03187 0.00000 0.00000 0.00000 4.50210 R18 2.03834 0.00390 -0.00463 0.00000 -0.00463 2.03371 R19 2.65467 0.01535 0.02864 0.00000 0.02864 2.68331 R20 2.64967 0.01830 0.03209 0.00000 0.03209 2.68176 A1 2.05125 -0.00151 0.02962 0.00000 0.02976 2.08101 A2 2.17095 -0.01070 -0.01923 0.00000 -0.01932 2.15163 A3 2.05957 0.01213 -0.01026 0.00000 -0.01031 2.04926 A4 2.05130 -0.00147 0.02900 0.00000 0.02914 2.08044 A5 2.16952 -0.01047 -0.01847 0.00000 -0.01857 2.15095 A6 2.06091 0.01186 -0.01039 0.00000 -0.01044 2.05047 A7 2.11605 0.00610 -0.02315 0.00000 -0.02315 2.09290 A8 2.04300 0.00248 -0.00362 0.00000 -0.00362 2.03938 A9 2.12394 -0.00859 0.02672 0.00000 0.02673 2.15066 A10 2.11543 -0.00462 -0.00595 0.00000 -0.00608 2.10935 A11 2.11844 -0.00157 0.02147 0.00000 0.02153 2.13997 A12 2.04932 0.00619 -0.01551 0.00000 -0.01545 2.03387 A13 2.11539 -0.00463 -0.00619 0.00000 -0.00632 2.10907 A14 2.04930 0.00620 -0.01541 0.00000 -0.01534 2.03396 A15 2.11849 -0.00157 0.02159 0.00000 0.02166 2.14015 A16 2.11601 0.00608 -0.02346 0.00000 -0.02347 2.09254 A17 2.04299 0.00248 -0.00344 0.00000 -0.00343 2.03956 A18 2.12398 -0.00858 0.02684 0.00000 0.02684 2.15082 A19 2.04235 -0.00059 -0.02612 0.00000 -0.02616 2.01619 A20 1.70593 0.00710 0.04283 0.00000 0.04275 1.74868 A21 2.07636 0.00551 -0.01196 0.00000 -0.01149 2.06487 A22 1.76854 -0.00037 -0.01649 0.00000 -0.01667 1.75187 A23 2.07312 -0.00406 0.01932 0.00000 0.01943 2.09255 A24 1.63933 -0.00837 0.01382 0.00000 0.01366 1.65299 A25 2.03973 -0.00059 -0.02628 0.00000 -0.02630 2.01343 A26 1.71290 0.00711 0.04289 0.00000 0.04280 1.75569 A27 2.07534 0.00553 -0.01284 0.00000 -0.01234 2.06299 A28 1.77306 -0.00063 -0.01566 0.00000 -0.01585 1.75722 A29 2.06620 -0.00380 0.01827 0.00000 0.01840 2.08460 A30 1.65072 -0.00862 0.01493 0.00000 0.01476 1.66548 A31 1.40219 0.00487 -0.05264 0.00000 -0.05235 1.34984 A32 1.87624 0.00369 -0.00148 0.00000 -0.00132 1.87492 A33 1.90180 -0.00327 0.00637 0.00000 0.00631 1.90812 A34 1.87904 0.00358 -0.00185 0.00000 -0.00170 1.87734 A35 1.90429 -0.00333 0.00607 0.00000 0.00601 1.91031 A36 2.29420 -0.00228 0.01286 0.00000 0.01295 2.30715 D1 -0.00056 0.00000 -0.00008 0.00000 -0.00008 -0.00064 D2 3.08178 -0.00113 0.00242 0.00000 0.00239 3.08417 D3 -3.08367 0.00111 -0.00256 0.00000 -0.00252 -3.08619 D4 -0.00133 -0.00002 -0.00005 0.00000 -0.00005 -0.00137 D5 0.03296 0.00092 0.00223 0.00000 0.00224 0.03520 D6 -3.13031 -0.00002 0.00002 0.00000 0.00001 -3.13030 D7 3.11989 -0.00087 0.00416 0.00000 0.00412 3.12401 D8 -0.04337 -0.00182 0.00195 0.00000 0.00189 -0.04149 D9 2.35195 0.00318 0.00525 0.00000 0.00534 2.35729 D10 0.48496 -0.00030 0.00891 0.00000 0.00880 0.49375 D11 -1.24071 0.00408 -0.02896 0.00000 -0.02911 -1.26982 D12 -0.73091 0.00472 0.00160 0.00000 0.00170 -0.72921 D13 -2.59790 0.00124 0.00525 0.00000 0.00516 -2.59274 D14 1.95962 0.00563 -0.03261 0.00000 -0.03275 1.92687 D15 -0.03220 -0.00092 -0.00213 0.00000 -0.00214 -0.03434 D16 3.13056 0.00003 0.00001 0.00000 0.00002 3.13058 D17 -3.11833 0.00089 -0.00412 0.00000 -0.00408 -3.12240 D18 0.04443 0.00183 -0.00198 0.00000 -0.00192 0.04251 D19 -2.36270 -0.00288 -0.00603 0.00000 -0.00612 -2.36881 D20 -0.48723 0.00030 -0.00901 0.00000 -0.00890 -0.49613 D21 1.25554 -0.00427 0.02995 0.00000 0.03011 1.28565 D22 0.71935 -0.00444 -0.00233 0.00000 -0.00243 0.71691 D23 2.59481 -0.00126 -0.00532 0.00000 -0.00521 2.58960 D24 -1.94560 -0.00583 0.03365 0.00000 0.03379 -1.91181 D25 0.03377 0.00089 0.00155 0.00000 0.00158 0.03535 D26 -3.10751 0.00103 0.00222 0.00000 0.00222 -3.10528 D27 -3.12998 0.00004 -0.00119 0.00000 -0.00114 -3.13112 D28 0.01193 0.00019 -0.00052 0.00000 -0.00050 0.01143 D29 -0.00020 0.00000 -0.00001 0.00000 -0.00001 -0.00021 D30 -3.14128 0.00014 0.00067 0.00000 0.00064 -3.14063 D31 3.14109 -0.00014 -0.00063 0.00000 -0.00061 3.14047 D32 0.00001 0.00000 0.00005 0.00000 0.00005 0.00005 D33 -0.03379 -0.00088 -0.00152 0.00000 -0.00156 -0.03534 D34 3.13049 -0.00004 0.00130 0.00000 0.00125 3.13175 D35 3.10727 -0.00103 -0.00227 0.00000 -0.00227 3.10500 D36 -0.01163 -0.00019 0.00056 0.00000 0.00054 -0.01109 D37 -0.52908 -0.00508 -0.00459 0.00000 -0.00452 -0.53360 D38 1.31409 -0.00027 -0.02049 0.00000 -0.02042 1.29366 D39 -2.39684 -0.00328 0.00555 0.00000 0.00561 -2.39124 D40 -2.61748 -0.00655 0.01485 0.00000 0.01482 -2.60266 D41 -0.77432 -0.00174 -0.00105 0.00000 -0.00108 -0.77540 D42 1.79794 -0.00475 0.02498 0.00000 0.02495 1.82288 D43 1.56444 0.00003 -0.00550 0.00000 -0.00564 1.55879 D44 -2.87559 0.00483 -0.02140 0.00000 -0.02155 -2.89713 D45 -0.30333 0.00182 0.00463 0.00000 0.00448 -0.29885 D46 0.52920 0.00512 0.00465 0.00000 0.00457 0.53377 D47 -1.31077 0.00017 0.02028 0.00000 0.02021 -1.29056 D48 2.39414 0.00340 -0.00528 0.00000 -0.00535 2.38879 D49 2.61827 0.00657 -0.01454 0.00000 -0.01452 2.60375 D50 0.77830 0.00163 0.00109 0.00000 0.00112 0.77942 D51 -1.79998 0.00486 -0.02447 0.00000 -0.02444 -1.82442 D52 -1.56676 0.00003 0.00520 0.00000 0.00534 -1.56141 D53 2.87646 -0.00492 0.02083 0.00000 0.02098 2.89744 D54 0.29818 -0.00169 -0.00473 0.00000 -0.00458 0.29360 Item Value Threshold Converged? Maximum Force 0.074337 0.000450 NO RMS Force 0.013189 0.000300 NO Maximum Displacement 0.159924 0.001800 NO RMS Displacement 0.045729 0.001200 NO Predicted change in Energy=-5.038687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574699 -0.714474 0.211031 2 6 0 0.574176 0.714200 0.211305 3 6 0 1.805595 1.419436 -0.058738 4 6 0 2.961401 0.718028 -0.270664 5 6 0 2.961854 -0.717504 -0.271471 6 6 0 1.806319 -1.419571 -0.060047 7 6 0 -0.596967 -1.494183 0.400654 8 6 0 -0.599573 1.492655 0.399818 9 1 0 1.759247 2.507962 -0.059408 10 1 0 3.918208 1.204082 -0.444669 11 1 0 3.918898 -1.202823 -0.445956 12 1 0 1.760293 -2.508105 -0.061282 13 1 0 -0.716835 -2.325294 -0.276685 14 1 0 -0.711637 2.330265 -0.271747 15 16 0 -2.252036 0.009828 -0.464156 16 8 0 -2.129517 0.009105 -1.878807 17 8 0 -3.381814 0.009160 0.394633 18 1 0 -1.019721 1.547946 1.389066 19 1 0 -1.025447 -1.539727 1.386334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428674 0.000000 3 C 2.478195 1.444532 0.000000 4 C 2.824968 2.435396 1.368493 0.000000 5 C 2.435431 2.825571 2.438996 1.435533 0.000000 6 C 1.444830 2.478867 2.839007 2.438833 1.368524 7 C 1.420107 2.506867 3.804277 4.243410 3.704077 8 C 2.507185 1.420992 2.449586 3.705419 4.244903 9 H 3.443890 2.166855 1.089512 2.166487 3.448893 10 H 3.910224 3.442795 2.158345 1.087200 2.153393 11 H 3.442933 3.910771 3.390019 2.153416 1.087158 12 H 2.167233 3.444477 3.927803 3.448832 2.166606 13 H 2.121478 3.338168 4.520305 4.774020 4.014694 14 H 3.340384 2.120925 2.685412 4.011299 4.773199 15 S 2.995149 2.989961 4.314595 5.264876 5.267901 16 O 3.493390 3.489368 4.559254 5.385736 5.388279 17 O 4.026332 4.022505 5.394779 6.417281 6.419802 18 H 3.008070 2.150061 3.177273 4.392357 4.872637 19 H 2.150081 3.003277 4.342773 4.872172 4.395786 6 7 8 9 10 6 C 0.000000 7 C 2.448182 0.000000 8 C 3.805372 2.986840 0.000000 9 H 3.927814 4.666965 2.608786 0.000000 10 H 3.389921 5.327477 4.605082 2.551401 0.000000 11 H 2.158447 4.603767 5.328933 4.310851 2.406905 12 H 1.089508 2.607316 4.667726 5.016067 4.310906 13 H 2.689530 1.078842 3.879194 5.434938 5.828236 14 H 4.521746 3.884800 1.079420 2.486349 4.767982 15 S 4.321658 2.397749 2.382407 4.742877 6.284786 16 O 4.565064 3.131219 3.119901 4.967593 6.329274 17 O 5.400438 3.164720 3.153038 5.734166 7.444635 18 H 4.346560 3.226489 1.076194 3.277555 5.278633 19 H 3.182036 1.075749 3.217130 5.121374 5.943129 11 12 13 14 15 11 H 0.000000 12 H 2.551727 0.000000 13 H 4.772694 2.493186 0.000000 14 H 5.827084 5.437329 4.655564 0.000000 15 S 6.288981 4.754058 2.800853 2.791823 0.000000 16 O 6.332864 4.976984 3.164157 3.159241 1.419946 17 O 7.448214 5.743321 3.605892 3.600199 1.419126 18 H 5.943400 5.126747 4.227110 1.861515 2.705336 19 H 5.283686 3.285376 1.864937 4.221913 2.707389 16 17 18 19 16 O 0.000000 17 O 2.595530 0.000000 18 H 3.778713 2.989355 0.000000 19 H 3.778757 2.989145 3.087680 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 -0.767371 0.716550 0.341849 2 6 0 -0.763503 -0.712117 0.343671 3 6 0 -1.979207 -1.420563 0.016801 4 6 0 -3.125420 -0.722132 -0.249961 5 6 0 -3.129209 0.713394 -0.252318 6 6 0 -1.986543 1.418432 0.012434 7 6 0 0.392251 1.499248 0.585500 8 6 0 0.401916 -1.487575 0.587970 9 1 0 -1.930319 -2.508974 0.019470 10 1 0 -4.071846 -1.210644 -0.468225 11 1 0 -4.078133 1.196250 -0.472108 12 1 0 -1.943069 2.507072 0.012203 13 1 0 0.541868 2.329997 -0.086342 14 1 0 0.547390 -2.325553 -0.076693 15 16 0 2.089670 -0.001613 -0.198964 16 8 0 2.033777 -0.002534 -1.617809 17 8 0 3.177830 0.002584 0.711975 18 1 0 0.775231 -1.540914 1.595930 19 1 0 0.773820 1.546760 1.590180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2247897 0.6118766 0.5526669 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4004743748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000533 -0.000001 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000058 0.001034 0.000002 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.311397601074E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0009 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 0.006866888 0.008215797 0.002695230 2 6 0.006592521 -0.008563549 0.002728151 3 6 -0.005502013 -0.008674839 -0.004322609 4 6 0.000520286 -0.005685499 -0.000343526 5 6 0.000401660 0.005660412 -0.000300157 6 6 -0.005381004 0.008849278 -0.004316139 7 6 -0.027019701 0.028848058 -0.016944477 8 6 -0.026680376 -0.027836196 -0.016831179 9 1 0.003392440 -0.000923780 -0.000463014 10 1 -0.000502419 0.003281017 0.000415880 11 1 -0.000493728 -0.003289154 0.000401820 12 1 0.003361764 0.000939407 -0.000472652 13 1 -0.002114695 -0.007028363 0.006204559 14 1 -0.002263694 0.006728610 0.005920793 15 16 0.074226859 -0.000428517 0.032947666 16 8 -0.007429860 0.000154433 0.000617724 17 8 -0.002938417 0.000157531 -0.003877827 18 1 -0.007603793 -0.000764716 -0.002031367 19 1 -0.007432720 0.000360070 -0.002028878 ------------------------------------------------------------------- Cartesian Forces: Max 0.074226859 RMS 0.014019124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041995762 RMS 0.006470559 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 8 10 9 11 ITU= 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.01247 0.01302 0.01661 0.02080 Eigenvalues --- 0.02099 0.02102 0.02117 0.02134 0.02139 Eigenvalues --- 0.03191 0.04191 0.04860 0.05870 0.06046 Eigenvalues --- 0.06110 0.06647 0.07806 0.08233 0.09854 Eigenvalues --- 0.12666 0.12925 0.15404 0.15995 0.16000 Eigenvalues --- 0.16060 0.18586 0.21699 0.21993 0.22998 Eigenvalues --- 0.24538 0.31689 0.31889 0.32581 0.32600 Eigenvalues --- 0.32602 0.34764 0.34873 0.34887 0.34984 Eigenvalues --- 0.36078 0.40468 0.41811 0.44240 0.46112 Eigenvalues --- 0.46847 0.58016 0.96043 0.975401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02501047D-02 EMin= 5.18992824D-06 Quartic linear search produced a step of -0.01338. Iteration 1 RMS(Cart)= 0.10938505 RMS(Int)= 0.00573659 Iteration 2 RMS(Cart)= 0.00757556 RMS(Int)= 0.00095883 Iteration 3 RMS(Cart)= 0.00002953 RMS(Int)= 0.00095843 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00095843 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69980 -0.01200 -0.00182 0.02193 0.01974 2.71954 R2 2.73033 -0.00322 0.00060 0.00318 0.00362 2.73396 R3 2.68361 0.00475 0.00099 -0.02443 -0.02345 2.66016 R4 2.72977 -0.00317 0.00060 0.00316 0.00359 2.73337 R5 2.68529 0.00461 0.00098 -0.02440 -0.02344 2.66184 R6 2.58608 -0.00258 -0.00043 -0.00620 -0.00646 2.57961 R7 2.05888 -0.00107 0.00002 -0.00485 -0.00483 2.05405 R8 2.71276 -0.00740 0.00041 -0.00055 0.00019 2.71296 R9 2.05451 0.00096 0.00002 0.00262 0.00263 2.05714 R10 2.58614 -0.00265 -0.00043 -0.00642 -0.00667 2.57946 R11 2.05443 0.00097 0.00001 0.00264 0.00265 2.05708 R12 2.05887 -0.00108 0.00002 -0.00490 -0.00488 2.05399 R13 2.03872 0.00175 0.00003 0.00548 0.00551 2.04423 R14 4.53109 -0.04180 0.00000 0.00000 0.00000 4.53109 R15 2.03287 0.00109 -0.00004 0.00189 0.00185 2.03472 R16 2.03981 0.00177 0.00004 0.00559 0.00563 2.04543 R17 4.50210 -0.04200 0.00000 0.00000 0.00000 4.50210 R18 2.03371 0.00106 -0.00003 0.00175 0.00172 2.03543 R19 2.68331 -0.00126 0.00021 -0.00486 -0.00465 2.67866 R20 2.68176 -0.00001 0.00023 -0.00446 -0.00423 2.67753 A1 2.08101 -0.00163 0.00021 -0.00978 -0.00934 2.07167 A2 2.15163 -0.00293 -0.00014 -0.01971 -0.02299 2.12864 A3 2.04926 0.00451 -0.00007 0.02708 0.02877 2.07802 A4 2.08044 -0.00154 0.00021 -0.00952 -0.00907 2.07136 A5 2.15095 -0.00280 -0.00013 -0.01929 -0.02260 2.12835 A6 2.05047 0.00429 -0.00007 0.02635 0.02804 2.07851 A7 2.09290 0.00438 -0.00017 0.01191 0.01120 2.10410 A8 2.03938 0.00128 -0.00003 0.00052 0.00069 2.04007 A9 2.15066 -0.00566 0.00019 -0.01276 -0.01234 2.13832 A10 2.10935 -0.00286 -0.00004 -0.00320 -0.00327 2.10608 A11 2.13997 -0.00185 0.00015 -0.00235 -0.00218 2.13778 A12 2.03387 0.00471 -0.00011 0.00555 0.00545 2.03932 A13 2.10907 -0.00281 -0.00004 -0.00308 -0.00315 2.10592 A14 2.03396 0.00469 -0.00011 0.00550 0.00539 2.03935 A15 2.14015 -0.00187 0.00015 -0.00241 -0.00225 2.13791 A16 2.09254 0.00444 -0.00017 0.01203 0.01132 2.10386 A17 2.03956 0.00122 -0.00002 0.00030 0.00048 2.04003 A18 2.15082 -0.00566 0.00019 -0.01267 -0.01225 2.13858 A19 2.01619 0.00141 -0.00019 0.00742 0.00814 2.02433 A20 1.74868 -0.00251 0.00031 -0.03035 -0.03317 1.71551 A21 2.06487 0.00378 -0.00009 0.03824 0.03710 2.10198 A22 1.75187 0.00325 -0.00012 0.04614 0.04786 1.79972 A23 2.09255 -0.00401 0.00014 -0.03216 -0.03193 2.06062 A24 1.65299 -0.00319 0.00010 -0.04320 -0.04146 1.61153 A25 2.01343 0.00146 -0.00019 0.00848 0.00917 2.02260 A26 1.75569 -0.00250 0.00031 -0.03067 -0.03348 1.72222 A27 2.06299 0.00388 -0.00010 0.03947 0.03825 2.10125 A28 1.75722 0.00296 -0.00011 0.04250 0.04422 1.80144 A29 2.08460 -0.00380 0.00013 -0.03076 -0.03066 2.05394 A30 1.66548 -0.00346 0.00011 -0.04487 -0.04310 1.62238 A31 1.34984 0.00925 -0.00038 -0.02620 -0.03049 1.31935 A32 1.87492 0.00315 -0.00001 0.02766 0.02833 1.90325 A33 1.90812 -0.00248 0.00005 -0.00435 -0.00345 1.90467 A34 1.87734 0.00307 -0.00002 0.02590 0.02663 1.90397 A35 1.91031 -0.00258 0.00004 -0.00640 -0.00547 1.90483 A36 2.30715 -0.00402 0.00009 -0.01896 -0.01953 2.28761 D1 -0.00064 0.00000 0.00000 -0.00022 -0.00022 -0.00086 D2 3.08417 -0.00096 0.00002 -0.05204 -0.05129 3.03288 D3 -3.08619 0.00094 -0.00002 0.05126 0.05050 -3.03569 D4 -0.00137 -0.00002 0.00000 -0.00056 -0.00057 -0.00194 D5 0.03520 0.00055 0.00002 0.02712 0.02739 0.06259 D6 -3.13030 0.00018 0.00000 0.01153 0.01172 -3.11858 D7 3.12401 -0.00056 0.00003 -0.02277 -0.02345 3.10056 D8 -0.04149 -0.00093 0.00001 -0.03836 -0.03912 -0.08061 D9 2.35729 0.00248 0.00004 0.14886 0.14797 2.50526 D10 0.49375 -0.00035 0.00007 0.10980 0.10848 0.60223 D11 -1.26982 0.00376 -0.00021 0.16712 0.16751 -1.10230 D12 -0.72921 0.00359 0.00001 0.20054 0.20002 -0.52919 D13 -2.59274 0.00075 0.00004 0.16148 0.16053 -2.43222 D14 1.92687 0.00487 -0.00023 0.21880 0.21956 2.14643 D15 -0.03434 -0.00054 -0.00002 -0.02683 -0.02709 -0.06143 D16 3.13058 -0.00018 0.00000 -0.01120 -0.01138 3.11920 D17 -3.12240 0.00058 -0.00003 0.02343 0.02410 -3.09831 D18 0.04251 0.00094 -0.00002 0.03906 0.03981 0.08233 D19 -2.36881 -0.00221 -0.00004 -0.14516 -0.14427 -2.51308 D20 -0.49613 0.00034 -0.00007 -0.11002 -0.10870 -0.60483 D21 1.28565 -0.00401 0.00021 -0.16872 -0.16915 1.11650 D22 0.71691 -0.00333 -0.00002 -0.19722 -0.19668 0.52023 D23 2.58960 -0.00078 -0.00004 -0.16207 -0.16111 2.42849 D24 -1.91181 -0.00512 0.00024 -0.22077 -0.22156 -2.13337 D25 0.03535 0.00053 0.00001 0.02756 0.02790 0.06325 D26 -3.10528 0.00045 0.00002 0.02302 0.02312 -3.08216 D27 -3.13112 0.00024 -0.00001 0.01110 0.01149 -3.11963 D28 0.01143 0.00016 0.00000 0.00656 0.00670 0.01814 D29 -0.00021 0.00000 0.00000 -0.00009 -0.00009 -0.00030 D30 -3.14063 -0.00008 0.00001 -0.00440 -0.00465 3.13791 D31 3.14047 0.00007 0.00000 0.00418 0.00443 -3.13828 D32 0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D33 -0.03534 -0.00053 -0.00001 -0.02754 -0.02789 -0.06323 D34 3.13175 -0.00025 0.00001 -0.01112 -0.01151 3.12024 D35 3.10500 -0.00044 -0.00002 -0.02295 -0.02306 3.08194 D36 -0.01109 -0.00016 0.00000 -0.00654 -0.00669 -0.01778 D37 -0.53360 -0.00293 -0.00003 -0.12182 -0.12180 -0.65539 D38 1.29366 0.00231 -0.00015 -0.10550 -0.10639 1.18727 D39 -2.39124 -0.00327 0.00004 -0.10771 -0.10750 -2.49874 D40 -2.60266 -0.00465 0.00011 -0.13444 -0.13400 -2.73666 D41 -0.77540 0.00059 -0.00001 -0.11812 -0.11860 -0.89400 D42 1.82288 -0.00499 0.00018 -0.12034 -0.11970 1.70318 D43 1.55879 -0.00032 -0.00004 -0.09925 -0.09857 1.46023 D44 -2.89713 0.00491 -0.00015 -0.08293 -0.08317 -2.98030 D45 -0.29885 -0.00066 0.00004 -0.08514 -0.08427 -0.38312 D46 0.53377 0.00291 0.00003 0.12155 0.12149 0.65526 D47 -1.29056 -0.00245 0.00015 0.10317 0.10405 -1.18651 D48 2.38879 0.00339 -0.00004 0.10982 0.10961 2.49840 D49 2.60375 0.00461 -0.00010 0.13429 0.13380 2.73755 D50 0.77942 -0.00075 0.00001 0.11591 0.11636 0.89578 D51 -1.82442 0.00510 -0.00018 0.12256 0.12193 -1.70249 D52 -1.56141 0.00036 0.00004 0.09933 0.09863 -1.46279 D53 2.89744 -0.00501 0.00015 0.08095 0.08119 2.97863 D54 0.29360 0.00084 -0.00004 0.08760 0.08675 0.38036 Item Value Threshold Converged? Maximum Force 0.007870 0.000450 NO RMS Force 0.002883 0.000300 NO Maximum Displacement 0.458584 0.001800 NO RMS Displacement 0.111875 0.001200 NO Predicted change in Energy=-8.251657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574123 -0.719936 0.287477 2 6 0 0.573554 0.719181 0.287800 3 6 0 1.789252 1.413921 -0.074954 4 6 0 2.933140 0.718145 -0.341113 5 6 0 2.933557 -0.717489 -0.342156 6 6 0 1.790115 -1.414090 -0.076652 7 6 0 -0.599683 -1.465626 0.505972 8 6 0 -0.602216 1.463971 0.504522 9 1 0 1.750139 2.500117 -0.085813 10 1 0 3.878291 1.210156 -0.563930 11 1 0 3.878937 -1.208644 -0.565746 12 1 0 1.751329 -2.500259 -0.088439 13 1 0 -0.693430 -2.379948 -0.064491 14 1 0 -0.690777 2.382509 -0.061188 15 16 0 -2.152286 0.009814 -0.571848 16 8 0 -1.897604 0.010984 -1.966266 17 8 0 -3.370347 0.011374 0.151961 18 1 0 -1.117840 1.405926 1.448405 19 1 0 -1.121114 -1.399120 1.445670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439117 0.000000 3 C 2.482184 1.446435 0.000000 4 C 2.833401 2.441961 1.365073 0.000000 5 C 2.442001 2.833810 2.433874 1.435634 0.000000 6 C 1.446747 2.482678 2.828012 2.433695 1.364992 7 C 1.407698 2.489471 3.786327 4.238778 3.709827 8 C 2.490047 1.408587 2.461182 3.710808 4.239967 9 H 3.448347 2.166949 1.086954 2.154088 3.437903 10 H 3.920162 3.447867 2.155157 1.088592 2.158129 11 H 3.447987 3.920536 3.389027 2.158126 1.088562 12 H 2.167181 3.448695 3.914386 3.437825 2.154136 13 H 2.118068 3.366594 4.534011 4.777730 3.999488 14 H 3.368487 2.118251 2.662498 3.997654 4.777523 15 S 2.950302 2.944894 4.213566 5.139701 5.142716 16 O 3.423892 3.418914 4.374723 5.145608 5.148643 17 O 4.013979 4.009214 5.351643 6.362122 6.365108 18 H 2.954621 2.163201 3.282052 4.481724 4.912109 19 H 2.162529 2.949536 4.323855 4.910435 4.483447 6 7 8 9 10 6 C 0.000000 7 C 2.460334 0.000000 8 C 3.787380 2.929599 0.000000 9 H 3.914422 4.647471 2.637359 0.000000 10 H 3.388891 5.325105 4.613128 2.534093 0.000000 11 H 2.155132 4.612229 5.326263 4.303141 2.418800 12 H 1.086924 2.636483 4.648214 5.000376 4.303166 13 H 2.664775 1.081758 3.886876 5.457702 5.834288 14 H 4.535332 3.890773 1.082397 2.443871 4.743790 15 S 4.220812 2.397749 2.382407 4.654756 6.148881 16 O 4.381866 3.158629 3.145472 4.799782 6.063458 17 O 5.358599 3.159657 3.145932 5.698223 7.381892 18 H 4.328336 3.066346 1.077103 3.431673 5.389725 19 H 3.285262 1.076729 3.058154 5.078738 5.986724 11 12 13 14 15 11 H 0.000000 12 H 2.534326 0.000000 13 H 4.746551 2.447834 0.000000 14 H 5.833802 5.459491 4.762459 0.000000 15 S 6.153074 4.666086 2.845459 2.833101 0.000000 16 O 6.067732 4.811162 3.283799 3.272595 1.417485 17 O 7.386180 5.709435 3.595991 3.584384 1.416889 18 H 5.988368 5.084515 4.099002 1.847963 2.664701 19 H 5.392827 3.437575 1.850817 4.093474 2.668107 16 17 18 19 16 O 0.000000 17 O 2.579895 0.000000 18 H 3.770128 2.949463 0.000000 19 H 3.772617 2.953341 2.805049 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 -0.746358 0.722651 0.444558 2 6 0 -0.741896 -0.716456 0.447929 3 6 0 -1.932583 -1.415341 0.016653 4 6 0 -3.060971 -0.723327 -0.316936 5 6 0 -3.065230 0.712295 -0.321010 6 6 0 -1.941035 1.412648 0.008981 7 6 0 0.410747 1.472088 0.729280 8 6 0 0.421325 -1.457488 0.734119 9 1 0 -1.889952 -2.501440 0.010359 10 1 0 -3.990247 -1.218447 -0.593227 11 1 0 -3.997362 1.200333 -0.600147 12 1 0 -1.904582 2.498897 -0.002809 13 1 0 0.534978 2.385566 0.163308 14 1 0 0.545085 -2.376864 0.176431 15 16 0 2.027327 -0.001026 -0.253474 16 8 0 1.854056 -0.005615 -1.660321 17 8 0 3.201299 0.002269 0.539845 18 1 0 0.881106 -1.396156 1.706225 19 1 0 0.876907 1.408878 1.697808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1728790 0.6305266 0.5747075 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6096622833 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000535 -0.006963 -0.000078 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.207853148669E-01 A.U. after 18 cycles NFock= 17 Conv=0.85D-08 -V/T= 1.0006 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 -0.001708538 0.005739957 0.002785378 2 6 -0.001882350 -0.005857247 0.002799387 3 6 -0.000852703 -0.005801567 -0.003396968 4 6 -0.000795944 0.000165661 -0.000342887 5 6 -0.000811774 -0.000142864 -0.000324556 6 6 -0.000863598 0.005885193 -0.003357214 7 6 -0.009658166 0.018819778 -0.015166129 8 6 -0.009419485 -0.018054372 -0.015009759 9 1 0.002307289 0.000899995 -0.000491546 10 1 -0.000828695 0.002557363 0.000249312 11 1 -0.000817109 -0.002564266 0.000234642 12 1 0.002293372 -0.000902939 -0.000500700 13 1 -0.002829902 -0.004921541 0.006363909 14 1 -0.002845479 0.004658276 0.006138149 15 16 0.051294421 -0.000283002 0.030225499 16 8 -0.004258683 0.000071282 -0.003142910 17 8 -0.004635925 0.000068632 -0.000811473 18 1 -0.006872753 -0.002595466 -0.003129883 19 1 -0.006813977 0.002257127 -0.003122251 ------------------------------------------------------------------- Cartesian Forces: Max 0.051294421 RMS 0.009722818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029283471 RMS 0.004591657 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.04D-02 DEPred=-8.25D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-01 DXNew= 3.3704D+00 2.3306D+00 Trust test= 1.25D+00 RLast= 7.77D-01 DXMaxT set to 2.33D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.01198 0.01307 0.01663 0.02084 Eigenvalues --- 0.02100 0.02103 0.02125 0.02135 0.02173 Eigenvalues --- 0.02983 0.03072 0.04631 0.05051 0.05748 Eigenvalues --- 0.05920 0.06706 0.07681 0.07801 0.09565 Eigenvalues --- 0.12598 0.13500 0.14924 0.15987 0.16000 Eigenvalues --- 0.16090 0.17617 0.21963 0.22176 0.22900 Eigenvalues --- 0.24336 0.31635 0.31739 0.32568 0.32601 Eigenvalues --- 0.32603 0.34638 0.34873 0.34891 0.34984 Eigenvalues --- 0.35627 0.41753 0.42288 0.45518 0.46097 Eigenvalues --- 0.54025 0.83126 0.97522 1.587231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53036794D-02 EMin= 2.48896236D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10407239 RMS(Int)= 0.01384736 Iteration 2 RMS(Cart)= 0.01660913 RMS(Int)= 0.00198315 Iteration 3 RMS(Cart)= 0.00029631 RMS(Int)= 0.00195716 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00195716 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00195716 Iteration 1 RMS(Cart)= 0.00007466 RMS(Int)= 0.00001468 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71954 -0.00769 0.00000 0.01250 0.01273 2.73226 R2 2.73396 0.00011 0.00000 0.00552 0.00526 2.73921 R3 2.66016 -0.00160 0.00000 -0.04612 -0.04567 2.61449 R4 2.73337 0.00016 0.00000 0.00564 0.00538 2.73874 R5 2.66184 -0.00179 0.00000 -0.04715 -0.04677 2.61508 R6 2.57961 -0.00313 0.00000 -0.01908 -0.01880 2.56082 R7 2.05405 0.00082 0.00000 0.00267 0.00267 2.05672 R8 2.71296 -0.00075 0.00000 -0.00013 0.00044 2.71339 R9 2.05714 0.00039 0.00000 0.00389 0.00389 2.06103 R10 2.57946 -0.00310 0.00000 -0.01907 -0.01879 2.56068 R11 2.05708 0.00040 0.00000 0.00400 0.00400 2.06108 R12 2.05399 0.00083 0.00000 0.00268 0.00268 2.05667 R13 2.04423 0.00105 0.00000 0.00996 0.00996 2.05419 R14 4.53109 -0.02926 0.00000 0.00000 0.00000 4.53109 R15 2.03472 0.00071 0.00000 0.00476 0.00476 2.03948 R16 2.04543 0.00098 0.00000 0.00954 0.00954 2.05498 R17 4.50210 -0.02928 0.00000 0.00000 0.00000 4.50210 R18 2.03543 0.00069 0.00000 0.00446 0.00446 2.03989 R19 2.67866 0.00233 0.00000 -0.00209 -0.00209 2.67656 R20 2.67753 0.00357 0.00000 0.00042 0.00042 2.67795 A1 2.07167 -0.00079 0.00000 -0.02018 -0.01967 2.05200 A2 2.12864 -0.00115 0.00000 -0.00448 -0.00844 2.12020 A3 2.07802 0.00189 0.00000 0.02074 0.02344 2.10146 A4 2.07136 -0.00071 0.00000 -0.01934 -0.01881 2.05256 A5 2.12835 -0.00113 0.00000 -0.00419 -0.00821 2.12014 A6 2.07851 0.00179 0.00000 0.01954 0.02228 2.10079 A7 2.10410 0.00236 0.00000 0.03243 0.03173 2.13583 A8 2.04007 0.00126 0.00000 0.01351 0.01385 2.05392 A9 2.13832 -0.00362 0.00000 -0.04576 -0.04543 2.09290 A10 2.10608 -0.00164 0.00000 -0.01306 -0.01290 2.09318 A11 2.13778 -0.00193 0.00000 -0.02468 -0.02476 2.11302 A12 2.03932 0.00357 0.00000 0.03774 0.03766 2.07698 A13 2.10592 -0.00161 0.00000 -0.01277 -0.01260 2.09332 A14 2.03935 0.00355 0.00000 0.03758 0.03750 2.07685 A15 2.13791 -0.00194 0.00000 -0.02481 -0.02490 2.11301 A16 2.10386 0.00240 0.00000 0.03274 0.03206 2.13592 A17 2.04003 0.00123 0.00000 0.01315 0.01348 2.05352 A18 2.13858 -0.00362 0.00000 -0.04570 -0.04537 2.09320 A19 2.02433 0.00197 0.00000 0.04589 0.04675 2.07108 A20 1.71551 -0.00273 0.00000 -0.05725 -0.05804 1.65746 A21 2.10198 0.00271 0.00000 0.07543 0.06684 2.16882 A22 1.79972 0.00272 0.00000 0.07901 0.08012 1.87985 A23 2.06062 -0.00311 0.00000 -0.07491 -0.07412 1.98650 A24 1.61153 -0.00328 0.00000 -0.11892 -0.11276 1.49877 A25 2.02260 0.00195 0.00000 0.04685 0.04751 2.07011 A26 1.72222 -0.00270 0.00000 -0.05739 -0.05815 1.66407 A27 2.10125 0.00277 0.00000 0.07656 0.06751 2.16875 A28 1.80144 0.00253 0.00000 0.07274 0.07397 1.87542 A29 2.05394 -0.00293 0.00000 -0.07006 -0.06993 1.98401 A30 1.62238 -0.00345 0.00000 -0.12272 -0.11656 1.50582 A31 1.31935 0.00595 0.00000 -0.01581 -0.02044 1.29891 A32 1.90325 0.00248 0.00000 0.06789 0.06718 1.97043 A33 1.90467 -0.00211 0.00000 -0.02191 -0.02024 1.88443 A34 1.90397 0.00243 0.00000 0.06574 0.06507 1.96904 A35 1.90483 -0.00214 0.00000 -0.02408 -0.02240 1.88243 A36 2.28761 -0.00254 0.00000 -0.05197 -0.05202 2.23560 D1 -0.00086 0.00000 0.00000 0.00010 0.00011 -0.00076 D2 3.03288 -0.00041 0.00000 -0.04194 -0.04078 2.99210 D3 -3.03569 0.00041 0.00000 0.04188 0.04071 -2.99498 D4 -0.00194 -0.00001 0.00000 -0.00016 -0.00018 -0.00212 D5 0.06259 -0.00002 0.00000 0.00210 0.00210 0.06469 D6 -3.11858 0.00005 0.00000 0.00620 0.00632 -3.11226 D7 3.10056 -0.00060 0.00000 -0.03992 -0.03999 3.06057 D8 -0.08061 -0.00053 0.00000 -0.03583 -0.03577 -0.11638 D9 2.50526 0.00220 0.00000 0.16719 0.16682 2.67207 D10 0.60223 -0.00004 0.00000 0.09328 0.09250 0.69473 D11 -1.10230 0.00490 0.00000 0.25181 0.25446 -0.84784 D12 -0.52919 0.00277 0.00000 0.21155 0.21117 -0.31802 D13 -2.43222 0.00053 0.00000 0.13764 0.13685 -2.29537 D14 2.14643 0.00546 0.00000 0.29617 0.29882 2.44525 D15 -0.06143 0.00002 0.00000 -0.00222 -0.00222 -0.06365 D16 3.11920 -0.00005 0.00000 -0.00596 -0.00608 3.11313 D17 -3.09831 0.00060 0.00000 0.04001 0.04007 -3.05824 D18 0.08233 0.00054 0.00000 0.03627 0.03622 0.11854 D19 -2.51308 -0.00203 0.00000 -0.16122 -0.16076 -2.67385 D20 -0.60483 0.00003 0.00000 -0.09387 -0.09308 -0.69790 D21 1.11650 -0.00505 0.00000 -0.25599 -0.25880 0.85771 D22 0.52023 -0.00260 0.00000 -0.20576 -0.20528 0.31495 D23 2.42849 -0.00054 0.00000 -0.13841 -0.13760 2.29089 D24 -2.13337 -0.00562 0.00000 -0.30053 -0.30331 -2.43668 D25 0.06325 -0.00005 0.00000 0.00240 0.00239 0.06564 D26 -3.08216 -0.00005 0.00000 0.00252 0.00255 -3.07961 D27 -3.11963 0.00013 0.00000 0.00784 0.00773 -3.11190 D28 0.01814 0.00014 0.00000 0.00797 0.00790 0.02603 D29 -0.00030 0.00000 0.00000 0.00001 0.00002 -0.00029 D30 3.13791 -0.00001 0.00000 -0.00026 -0.00022 3.13769 D31 -3.13828 0.00000 0.00000 0.00002 -0.00002 -3.13830 D32 -0.00007 0.00000 0.00000 -0.00025 -0.00025 -0.00032 D33 -0.06323 0.00005 0.00000 -0.00241 -0.00240 -0.06563 D34 3.12024 -0.00014 0.00000 -0.00824 -0.00813 3.11211 D35 3.08194 0.00005 0.00000 -0.00225 -0.00228 3.07966 D36 -0.01778 -0.00014 0.00000 -0.00808 -0.00801 -0.02579 D37 -0.65539 -0.00228 0.00000 -0.10177 -0.10190 -0.75729 D38 1.18727 0.00161 0.00000 -0.04743 -0.04879 1.13847 D39 -2.49874 -0.00206 0.00000 -0.07512 -0.07606 -2.57479 D40 -2.73666 -0.00424 0.00000 -0.15438 -0.15376 -2.89042 D41 -0.89400 -0.00035 0.00000 -0.10004 -0.10066 -0.99466 D42 1.70318 -0.00402 0.00000 -0.12773 -0.12792 1.57526 D43 1.46023 -0.00053 0.00000 -0.05584 -0.05194 1.40829 D44 -2.98030 0.00336 0.00000 -0.00150 0.00116 -2.97913 D45 -0.38312 -0.00031 0.00000 -0.02919 -0.02610 -0.40922 D46 0.65526 0.00229 0.00000 0.10164 0.10176 0.75702 D47 -1.18651 -0.00167 0.00000 0.04463 0.04604 -1.14048 D48 2.49840 0.00211 0.00000 0.07767 0.07867 2.57707 D49 2.73755 0.00421 0.00000 0.15382 0.15303 2.89059 D50 0.89578 0.00025 0.00000 0.09680 0.09731 0.99309 D51 -1.70249 0.00403 0.00000 0.12985 0.12994 -1.57255 D52 -1.46279 0.00060 0.00000 0.05791 0.05399 -1.40880 D53 2.97863 -0.00336 0.00000 0.00090 -0.00173 2.97689 D54 0.38036 0.00042 0.00000 0.03394 0.03090 0.41125 Item Value Threshold Converged? Maximum Force 0.005746 0.000450 NO RMS Force 0.002165 0.000300 NO Maximum Displacement 0.465110 0.001800 NO RMS Displacement 0.116194 0.001200 NO Predicted change in Energy=-1.351624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568860 -0.723600 0.364338 2 6 0 0.568478 0.722251 0.364699 3 6 0 1.774063 1.394191 -0.077421 4 6 0 2.899839 0.718594 -0.412928 5 6 0 2.900206 -0.717272 -0.414003 6 6 0 1.775027 -1.394076 -0.079233 7 6 0 -0.586177 -1.446417 0.604305 8 6 0 -0.587748 1.444427 0.602635 9 1 0 1.765892 2.482216 -0.103476 10 1 0 3.812976 1.247826 -0.687903 11 1 0 3.813613 -1.245513 -0.690092 12 1 0 1.767292 -2.482046 -0.106675 13 1 0 -0.674255 -2.444026 0.181635 14 1 0 -0.673901 2.443137 0.181096 15 16 0 -2.009288 0.010185 -0.661500 16 8 0 -1.703764 0.013970 -2.044527 17 8 0 -3.286916 0.014379 -0.048431 18 1 0 -1.257901 1.263578 1.429331 19 1 0 -1.259154 -1.260816 1.427365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445851 0.000000 3 C 2.476431 1.449280 0.000000 4 C 2.849128 2.457633 1.355126 0.000000 5 C 2.457850 2.848782 2.416560 1.435867 0.000000 6 C 1.449528 2.476222 2.788269 2.416595 1.355051 7 C 1.383531 2.468554 3.755601 4.227805 3.704520 8 C 2.468779 1.383839 2.458283 3.704249 4.227567 9 H 3.453838 2.179557 1.088367 2.119424 3.408785 10 H 3.939292 3.451227 2.133372 1.090650 2.183982 11 H 3.451469 3.938983 3.391632 2.183923 1.090677 12 H 2.179501 3.453530 3.876354 3.408893 2.119522 13 H 2.130395 3.406348 4.559966 4.809347 4.014130 14 H 3.406796 2.130414 2.675751 4.012297 4.807969 15 S 2.870128 2.864437 4.070672 4.966202 4.969264 16 O 3.392855 3.386608 4.227269 4.934751 4.938609 17 O 3.947404 3.941550 5.245782 6.237364 6.240948 18 H 2.901749 2.182232 3.388240 4.580144 4.960998 19 H 2.181802 2.898629 4.302773 4.960036 4.581086 6 7 8 9 10 6 C 0.000000 7 C 2.458708 0.000000 8 C 3.755629 2.890844 0.000000 9 H 3.876379 4.633286 2.667437 0.000000 10 H 3.391661 5.318016 4.590263 2.460859 0.000000 11 H 2.133320 4.590641 5.317791 4.293395 2.493339 12 H 1.088343 2.667740 4.633198 4.964263 4.293552 13 H 2.677579 1.087029 3.912134 5.504859 5.875467 14 H 4.559520 3.913494 1.087447 2.456643 4.723980 15 S 4.078238 2.397749 2.382407 4.546901 5.952412 16 O 4.236385 3.224599 3.209231 4.679576 5.813540 17 O 5.254327 3.139105 3.123208 5.623532 7.234554 18 H 4.305525 2.911349 1.079461 3.602485 5.495155 19 H 3.390258 1.079247 2.906769 5.050214 6.041038 11 12 13 14 15 11 H 0.000000 12 H 2.461061 0.000000 13 H 4.726236 2.458805 0.000000 14 H 5.873916 5.504513 4.887164 0.000000 15 S 5.956826 4.558685 2.918278 2.900428 0.000000 16 O 5.819128 4.693996 3.472381 3.451792 1.416377 17 O 7.239929 5.637423 3.594813 3.574828 1.417111 18 H 6.042164 5.053791 3.955214 1.813976 2.550912 19 H 5.496983 3.606113 1.814920 3.951579 2.557636 16 17 18 19 16 O 0.000000 17 O 2.547698 0.000000 18 H 3.718602 2.803780 0.000000 19 H 3.725157 2.813524 2.524396 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 -0.710785 0.728025 0.541660 2 6 0 -0.705782 -0.717802 0.548316 3 6 0 -1.876597 -1.395768 0.028734 4 6 0 -2.979313 -0.725498 -0.384935 5 6 0 -2.984220 0.710342 -0.392259 6 6 0 -1.886395 1.392449 0.014769 7 6 0 0.423084 1.455858 0.855919 8 6 0 0.434053 -1.434945 0.866896 9 1 0 -1.863189 -2.483855 0.008009 10 1 0 -3.870094 -1.259046 -0.718631 11 1 0 -3.878593 1.234245 -0.731671 12 1 0 -1.880320 2.480317 -0.016805 13 1 0 0.536296 2.452024 0.435838 14 1 0 0.551681 -2.435072 0.456469 15 16 0 1.933093 -0.000946 -0.304595 16 8 0 1.721667 -0.011484 -1.705063 17 8 0 3.166414 0.001849 0.393340 18 1 0 1.046270 -1.248357 1.736156 19 1 0 1.039542 1.275997 1.723331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1030135 0.6565780 0.6056726 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3279326308 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001194 -0.005958 -0.000081 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.920407220235E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-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 -0.003592698 -0.001203265 0.002901128 2 6 -0.003361225 0.001117495 0.002845873 3 6 0.000430897 0.005941398 -0.002704274 4 6 0.003322567 0.002960486 -0.001048650 5 6 0.003351780 -0.002965813 -0.001069357 6 6 0.000319398 -0.005972373 -0.002663749 7 6 -0.003456246 0.004190391 -0.008270898 8 6 -0.003696511 -0.003654250 -0.008127155 9 1 -0.001444708 0.001859109 0.000750313 10 1 0.000072619 -0.001188310 -0.000295785 11 1 0.000063751 0.001186648 -0.000291111 12 1 -0.001422808 -0.001870681 0.000743194 13 1 -0.000640476 -0.000991299 0.004494430 14 1 -0.000596654 0.000942802 0.004457732 15 16 0.020503848 -0.000273512 0.013786252 16 8 0.001964650 0.000013714 -0.006251126 17 8 -0.006611087 -0.000000285 0.003938819 18 1 -0.002587819 -0.003141360 -0.001530701 19 1 -0.002619277 0.003049104 -0.001664935 ------------------------------------------------------------------- Cartesian Forces: Max 0.020503848 RMS 0.004531709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011303850 RMS 0.002497203 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.16D-02 DEPred=-1.35D-02 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-01 DXNew= 3.9196D+00 2.6189D+00 Trust test= 8.57D-01 RLast= 8.73D-01 DXMaxT set to 2.62D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.01263 0.01392 0.01671 0.01981 Eigenvalues --- 0.02095 0.02101 0.02104 0.02136 0.02143 Eigenvalues --- 0.02376 0.02826 0.04514 0.04859 0.05391 Eigenvalues --- 0.05541 0.06641 0.08061 0.08157 0.09281 Eigenvalues --- 0.11830 0.13831 0.15281 0.15991 0.16000 Eigenvalues --- 0.16107 0.17477 0.21360 0.21981 0.23202 Eigenvalues --- 0.24096 0.31424 0.31708 0.32600 0.32602 Eigenvalues --- 0.32624 0.34461 0.34873 0.34891 0.34984 Eigenvalues --- 0.35334 0.41619 0.42948 0.45511 0.46090 Eigenvalues --- 0.55506 0.82442 0.97507 1.613221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.76008722D-03 EMin= 3.33482826D-04 Quartic linear search produced a step of 0.58302. Iteration 1 RMS(Cart)= 0.15651487 RMS(Int)= 0.02045152 Iteration 2 RMS(Cart)= 0.02854107 RMS(Int)= 0.00360615 Iteration 3 RMS(Cart)= 0.00046855 RMS(Int)= 0.00358665 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00358665 Iteration 1 RMS(Cart)= 0.00006893 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73226 0.00390 0.00742 0.03107 0.03652 2.76879 R2 2.73921 0.00439 0.00306 0.01026 0.01278 2.75199 R3 2.61449 -0.00124 -0.02663 0.00789 -0.01903 2.59546 R4 2.73874 0.00445 0.00313 0.01027 0.01285 2.75159 R5 2.61508 -0.00093 -0.02727 0.01056 -0.01714 2.59793 R6 2.56082 0.00549 -0.01096 0.02317 0.01280 2.57362 R7 2.05672 0.00185 0.00156 -0.00896 -0.00740 2.04932 R8 2.71339 0.00645 0.00026 0.01740 0.01883 2.73222 R9 2.06103 -0.00044 0.00227 -0.00038 0.00189 2.06292 R10 2.56068 0.00549 -0.01095 0.02265 0.01230 2.57297 R11 2.06108 -0.00045 0.00233 -0.00050 0.00183 2.06291 R12 2.05667 0.00186 0.00156 -0.00906 -0.00750 2.04917 R13 2.05419 -0.00079 0.00581 -0.00323 0.00257 2.05676 R14 4.53109 -0.01130 0.00000 0.00000 0.00000 4.53109 R15 2.03948 0.00089 0.00277 0.00101 0.00378 2.04326 R16 2.05498 -0.00081 0.00556 -0.00248 0.00309 2.05806 R17 4.50210 -0.01103 0.00000 0.00000 0.00000 4.50210 R18 2.03989 0.00096 0.00260 0.00142 0.00402 2.04390 R19 2.67656 0.00653 -0.00122 0.00004 -0.00118 2.67539 R20 2.67795 0.00766 0.00024 -0.00071 -0.00046 2.67749 A1 2.05200 0.00166 -0.01147 0.01435 0.00373 2.05573 A2 2.12020 -0.00104 -0.00492 -0.05500 -0.07067 2.04953 A3 2.10146 -0.00067 0.01367 0.03328 0.05313 2.15459 A4 2.05256 0.00160 -0.01096 0.01351 0.00347 2.05603 A5 2.12014 -0.00116 -0.00479 -0.05483 -0.07054 2.04960 A6 2.10079 -0.00049 0.01299 0.03391 0.05314 2.15393 A7 2.13583 -0.00252 0.01850 -0.03148 -0.01474 2.12109 A8 2.05392 -0.00040 0.00808 -0.02368 -0.01495 2.03897 A9 2.09290 0.00292 -0.02648 0.05425 0.02854 2.12143 A10 2.09318 0.00090 -0.00752 0.01541 0.00778 2.10096 A11 2.11302 0.00070 -0.01443 0.03538 0.02097 2.13399 A12 2.07698 -0.00160 0.02196 -0.05083 -0.02887 2.04811 A13 2.09332 0.00089 -0.00735 0.01521 0.00777 2.10109 A14 2.07685 -0.00159 0.02186 -0.05066 -0.02880 2.04805 A15 2.11301 0.00070 -0.01452 0.03541 0.02091 2.13392 A16 2.13592 -0.00252 0.01869 -0.03165 -0.01470 2.12123 A17 2.05352 -0.00037 0.00786 -0.02353 -0.01502 2.03850 A18 2.09320 0.00290 -0.02645 0.05425 0.02856 2.12176 A19 2.07108 0.00054 0.02726 -0.03291 -0.00191 2.06916 A20 1.65746 -0.00122 -0.03384 -0.01576 -0.05841 1.59906 A21 2.16882 0.00040 0.03897 -0.00625 0.02543 2.19425 A22 1.87985 0.00203 0.04671 0.03371 0.08757 1.96742 A23 1.98650 -0.00059 -0.04322 0.02048 -0.02204 1.96446 A24 1.49877 -0.00168 -0.06574 0.03954 -0.02101 1.47776 A25 2.07011 0.00056 0.02770 -0.03187 -0.00049 2.06962 A26 1.66407 -0.00133 -0.03390 -0.01665 -0.05931 1.60476 A27 2.16875 0.00036 0.03936 -0.00577 0.02600 2.19475 A28 1.87542 0.00206 0.04313 0.03371 0.08398 1.95940 A29 1.98401 -0.00055 -0.04077 0.01795 -0.02251 1.96150 A30 1.50582 -0.00162 -0.06795 0.04178 -0.02092 1.48490 A31 1.29891 0.00316 -0.01192 -0.05678 -0.08257 1.21634 A32 1.97043 0.00054 0.03917 -0.01117 0.03012 2.00054 A33 1.88443 -0.00233 -0.01180 0.00833 -0.00069 1.88373 A34 1.96904 0.00053 0.03794 -0.01223 0.02812 1.99716 A35 1.88243 -0.00232 -0.01306 0.00699 -0.00312 1.87931 A36 2.23560 0.00113 -0.03033 0.02665 -0.00608 2.22951 D1 -0.00076 0.00001 0.00006 -0.00044 -0.00039 -0.00115 D2 2.99210 -0.00036 -0.02377 -0.05378 -0.07538 2.91672 D3 -2.99498 0.00040 0.02373 0.05302 0.07456 -2.92042 D4 -0.00212 0.00003 -0.00010 -0.00032 -0.00044 -0.00256 D5 0.06469 -0.00022 0.00122 0.04149 0.04436 0.10905 D6 -3.11226 0.00001 0.00368 0.01218 0.01795 -3.09431 D7 3.06057 -0.00064 -0.02332 -0.01917 -0.04668 3.01390 D8 -0.11638 -0.00041 -0.02086 -0.04848 -0.07309 -0.18947 D9 2.67207 0.00181 0.09726 0.12550 0.21907 2.89114 D10 0.69473 0.00001 0.05393 0.10633 0.15284 0.84757 D11 -0.84784 0.00284 0.14836 0.06954 0.21890 -0.62894 D12 -0.31802 0.00202 0.12311 0.18231 0.30354 -0.01448 D13 -2.29537 0.00021 0.07979 0.16315 0.23731 -2.05805 D14 2.44525 0.00305 0.17421 0.12636 0.30338 2.74863 D15 -0.06365 0.00020 -0.00130 -0.04092 -0.04385 -0.10750 D16 3.11313 -0.00002 -0.00354 -0.01188 -0.01750 3.09563 D17 -3.05824 0.00062 0.02336 0.01971 0.04729 -3.01095 D18 0.11854 0.00040 0.02111 0.04875 0.07364 0.19218 D19 -2.67385 -0.00179 -0.09373 -0.12575 -0.21579 -2.88963 D20 -0.69790 0.00000 -0.05427 -0.10698 -0.15390 -0.85181 D21 0.85771 -0.00283 -0.15088 -0.06810 -0.22011 0.63759 D22 0.31495 -0.00200 -0.11968 -0.18255 -0.30032 0.01463 D23 2.29089 -0.00020 -0.08022 -0.16377 -0.23844 2.05245 D24 -2.43668 -0.00303 -0.17684 -0.12490 -0.30465 -2.74133 D25 0.06564 -0.00023 0.00139 0.04229 0.04545 0.11109 D26 -3.07961 -0.00029 0.00149 0.02935 0.03140 -3.04821 D27 -3.11190 -0.00008 0.00451 0.01104 0.01695 -3.09495 D28 0.02603 -0.00013 0.00460 -0.00189 0.00291 0.02894 D29 -0.00029 0.00000 0.00001 -0.00019 -0.00019 -0.00048 D30 3.13769 -0.00005 -0.00013 -0.01239 -0.01331 3.12437 D31 -3.13830 0.00005 -0.00001 0.01229 0.01308 -3.12522 D32 -0.00032 0.00000 -0.00015 0.00010 -0.00005 -0.00037 D33 -0.06563 0.00024 -0.00140 -0.04221 -0.04537 -0.11100 D34 3.11211 0.00007 -0.00474 -0.01068 -0.01679 3.09531 D35 3.07966 0.00029 -0.00133 -0.02957 -0.03148 3.04818 D36 -0.02579 0.00013 -0.00467 0.00196 -0.00290 -0.02869 D37 -0.75729 -0.00178 -0.05941 -0.13231 -0.19137 -0.94866 D38 1.13847 -0.00017 -0.02845 -0.16400 -0.19539 0.94308 D39 -2.57479 -0.00061 -0.04434 -0.12309 -0.16704 -2.74184 D40 -2.89042 -0.00246 -0.08965 -0.09978 -0.18795 -3.07837 D41 -0.99466 -0.00085 -0.05869 -0.13146 -0.19197 -1.18663 D42 1.57526 -0.00129 -0.07458 -0.09055 -0.16362 1.41164 D43 1.40829 -0.00144 -0.03028 -0.13592 -0.16254 1.24575 D44 -2.97913 0.00018 0.00068 -0.16761 -0.16656 3.13750 D45 -0.40922 -0.00027 -0.01521 -0.12669 -0.13821 -0.54742 D46 0.75702 0.00176 0.05933 0.13161 0.19040 0.94742 D47 -1.14048 0.00015 0.02684 0.16185 0.19154 -0.94894 D48 2.57707 0.00057 0.04586 0.12425 0.16972 2.74679 D49 2.89059 0.00244 0.08922 0.10002 0.18758 3.07817 D50 0.99309 0.00082 0.05673 0.13026 0.18872 1.18181 D51 -1.57255 0.00125 0.07576 0.09265 0.16690 -1.40565 D52 -1.40880 0.00149 0.03148 0.13428 0.16199 -1.24681 D53 2.97689 -0.00012 -0.00101 0.16451 0.16313 3.14002 D54 0.41125 0.00030 0.01801 0.12691 0.14131 0.55256 Item Value Threshold Converged? Maximum Force 0.007664 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.824760 0.001800 NO RMS Displacement 0.179309 0.001200 NO Predicted change in Energy=-8.536724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577817 -0.733478 0.465046 2 6 0 0.577132 0.731701 0.465575 3 6 0 1.730665 1.411584 -0.106517 4 6 0 2.832941 0.723508 -0.514327 5 6 0 2.833177 -0.722321 -0.515816 6 6 0 1.731681 -1.411575 -0.109031 7 6 0 -0.606205 -1.366829 0.753752 8 6 0 -0.609301 1.364426 0.751967 9 1 0 1.694254 2.494968 -0.137950 10 1 0 3.736644 1.225511 -0.865055 11 1 0 3.736940 -1.223248 -0.867920 12 1 0 1.695538 -2.494839 -0.142283 13 1 0 -0.695973 -2.428499 0.531504 14 1 0 -0.700430 2.426525 0.528948 15 16 0 -1.801021 0.009854 -0.803924 16 8 0 -1.267320 0.016720 -2.115211 17 8 0 -3.165695 0.016208 -0.422964 18 1 0 -1.347709 1.028948 1.467536 19 1 0 -1.345993 -1.028178 1.465881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465179 0.000000 3 C 2.501406 1.456080 0.000000 4 C 2.857895 2.459461 1.361899 0.000000 5 C 2.459444 2.857805 2.436515 1.445830 0.000000 6 C 1.456291 2.501357 2.823160 2.436312 1.361557 7 C 1.373460 2.426347 3.731033 4.219628 3.722438 8 C 2.427504 1.374767 2.492921 3.723346 4.220479 9 H 3.468847 2.172859 1.084452 2.139237 3.433784 10 H 3.947783 3.463660 2.152662 1.091648 2.175377 11 H 3.463630 3.947711 3.398119 2.175340 1.091647 12 H 2.172681 3.468556 3.906744 3.433636 2.139058 13 H 2.121333 3.407639 4.587143 4.845838 4.057441 14 H 3.409343 2.123349 2.710008 4.058744 4.846972 15 S 2.796730 2.790753 3.863163 4.697528 4.700519 16 O 3.259610 3.251716 3.868903 4.458084 4.462995 17 O 3.919754 3.912823 5.101133 6.040882 6.044875 18 H 2.796209 2.190272 3.478568 4.636692 4.947771 19 H 2.188507 2.792166 4.229739 4.945009 4.635314 6 7 8 9 10 6 C 0.000000 7 C 2.492411 0.000000 8 C 3.731983 2.731258 0.000000 9 H 3.906829 4.582655 2.715961 0.000000 10 H 3.397892 5.310471 4.639105 2.512282 0.000000 11 H 2.152311 4.638248 5.311299 4.304713 2.448761 12 H 1.084376 2.715383 4.583218 4.989809 4.304592 13 H 2.708861 1.088391 3.800315 5.513790 5.911874 14 H 4.588376 3.801178 1.089081 2.486755 4.803468 15 S 3.870829 2.397749 2.382407 4.340077 5.669858 16 O 3.880566 3.253035 3.235740 4.338456 5.297520 17 O 5.110911 3.138223 3.119825 5.463021 7.021406 18 H 4.233717 2.607502 1.081587 3.739030 5.597344 19 H 3.478422 1.081248 2.603256 4.922188 6.028729 11 12 13 14 15 11 H 0.000000 12 H 2.512133 0.000000 13 H 4.802264 2.485502 0.000000 14 H 5.912896 5.514620 4.855027 0.000000 15 S 5.673944 4.351687 2.991665 2.971220 0.000000 16 O 5.304326 4.356478 3.648374 3.622168 1.415753 17 O 7.027134 5.478661 3.603765 3.576772 1.416865 18 H 6.031617 4.926454 3.640722 1.803646 2.530529 19 H 5.596507 3.740080 1.804573 3.637247 2.537041 16 17 18 19 16 O 0.000000 17 O 2.543134 0.000000 18 H 3.723861 2.811531 0.000000 19 H 3.731249 2.823082 2.057128 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 -0.671705 0.741976 0.681099 2 6 0 -0.665522 -0.723119 0.695460 3 6 0 -1.768185 -1.413360 0.041341 4 6 0 -2.837773 -0.733990 -0.457865 5 6 0 -2.843361 0.711750 -0.472965 6 6 0 -1.779679 1.409626 0.012203 7 6 0 0.483698 1.383252 1.055534 8 6 0 0.497254 -1.347866 1.079684 9 1 0 -1.725330 -2.496810 0.023041 10 1 0 -3.709364 -1.243223 -0.873445 11 1 0 -3.718696 1.205383 -0.899355 12 1 0 -1.745142 2.492695 -0.028307 13 1 0 0.586562 2.443253 0.831011 14 1 0 0.609567 -2.411525 0.874472 15 16 0 1.801909 -0.002120 -0.390930 16 8 0 1.372458 -0.023298 -1.739811 17 8 0 3.132612 0.001135 0.095614 18 1 0 1.176145 -1.002580 1.847613 19 1 0 1.166783 1.054418 1.826482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9857700 0.7011271 0.6636734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8556545373 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.002641 -0.015372 -0.000059 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.662238676694E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005179974 0.006377802 -0.003703546 2 6 -0.005656433 -0.005724669 -0.003570497 3 6 0.007370675 -0.003184461 0.003896030 4 6 -0.006446944 0.004459140 0.001688307 5 6 -0.006197420 -0.004312241 0.001598573 6 6 0.007166149 0.003030870 0.004019411 7 6 0.009571702 -0.013176957 -0.002605292 8 6 0.010088736 0.013182039 -0.002745792 9 1 0.000497655 0.002626952 -0.000592538 10 1 -0.002298558 0.000632642 -0.000236622 11 1 -0.002276296 -0.000629167 -0.000251361 12 1 0.000516121 -0.002679386 -0.000605734 13 1 -0.003239152 0.000811130 0.000814996 14 1 -0.002978801 -0.001074028 0.000870634 15 16 0.002669520 -0.000191109 0.005973137 16 8 0.004923004 -0.000000619 -0.007201912 17 8 -0.007712199 -0.000021039 0.003903307 18 1 -0.000313690 -0.001320358 -0.000586293 19 1 -0.000504094 0.001193458 -0.000664809 ------------------------------------------------------------------- Cartesian Forces: Max 0.013182039 RMS 0.004666642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008737832 RMS 0.002514348 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.58D-03 DEPred=-8.54D-03 R= 3.02D-01 Trust test= 3.02D-01 RLast= 1.17D+00 DXMaxT set to 2.62D+00 ITU= 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.00948 0.01489 0.01614 0.01735 Eigenvalues --- 0.02092 0.02101 0.02106 0.02138 0.02146 Eigenvalues --- 0.02325 0.02479 0.03916 0.04811 0.05249 Eigenvalues --- 0.05353 0.06825 0.08206 0.08346 0.08700 Eigenvalues --- 0.11976 0.14575 0.15242 0.15969 0.15997 Eigenvalues --- 0.16071 0.18100 0.19700 0.21927 0.22569 Eigenvalues --- 0.23327 0.30945 0.31729 0.32506 0.32601 Eigenvalues --- 0.32603 0.34528 0.34873 0.34889 0.34984 Eigenvalues --- 0.35075 0.41623 0.43161 0.45462 0.46061 Eigenvalues --- 0.53776 0.82288 0.97494 1.521771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79700706D-03 EMin= 7.58058135D-03 Quartic linear search produced a step of -0.32232. Iteration 1 RMS(Cart)= 0.06713191 RMS(Int)= 0.00268668 Iteration 2 RMS(Cart)= 0.00337643 RMS(Int)= 0.00117716 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00117715 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117715 Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76879 0.00343 -0.01177 0.00545 -0.00577 2.76302 R2 2.75199 -0.00161 -0.00412 0.00737 0.00328 2.75527 R3 2.59546 -0.00174 0.00613 -0.00144 0.00492 2.60039 R4 2.75159 -0.00166 -0.00414 0.00764 0.00354 2.75513 R5 2.59793 -0.00256 0.00553 -0.00173 0.00404 2.60198 R6 2.57362 -0.00874 -0.00413 0.00006 -0.00410 2.56951 R7 2.04932 0.00262 0.00239 0.01297 0.01535 2.06467 R8 2.73222 0.00263 -0.00607 0.00702 0.00087 2.73309 R9 2.06292 -0.00154 -0.00061 -0.00163 -0.00224 2.06068 R10 2.57297 -0.00844 -0.00396 0.00028 -0.00372 2.56925 R11 2.06291 -0.00151 -0.00059 -0.00157 -0.00216 2.06075 R12 2.04917 0.00268 0.00242 0.01309 0.01551 2.06468 R13 2.05676 -0.00069 -0.00083 -0.00078 -0.00161 2.05516 R14 4.53109 0.00097 0.00000 0.00000 0.00000 4.53109 R15 2.04326 0.00028 -0.00122 0.00817 0.00695 2.05021 R16 2.05806 -0.00098 -0.00100 -0.00142 -0.00242 2.05565 R17 4.50210 0.00126 0.00000 0.00000 0.00000 4.50210 R18 2.04390 0.00024 -0.00129 0.00845 0.00715 2.05106 R19 2.67539 0.00853 0.00038 0.01382 0.01420 2.68959 R20 2.67749 0.00848 0.00015 0.01787 0.01802 2.69550 A1 2.05573 -0.00014 -0.00120 -0.00442 -0.00627 2.04946 A2 2.04953 0.00424 0.02278 0.02935 0.05350 2.10303 A3 2.15459 -0.00395 -0.01712 -0.02170 -0.03923 2.11535 A4 2.05603 -0.00011 -0.00112 -0.00410 -0.00589 2.05013 A5 2.04960 0.00419 0.02274 0.02876 0.05288 2.10248 A6 2.15393 -0.00394 -0.01713 -0.02123 -0.03878 2.11515 A7 2.12109 -0.00134 0.00475 0.01327 0.01717 2.13826 A8 2.03897 0.00149 0.00482 0.00620 0.01090 2.04987 A9 2.12143 -0.00007 -0.00920 -0.01710 -0.02643 2.09501 A10 2.10096 0.00168 -0.00251 -0.00352 -0.00660 2.09436 A11 2.13399 -0.00241 -0.00676 -0.01779 -0.02425 2.10974 A12 2.04811 0.00073 0.00931 0.02132 0.03092 2.07903 A13 2.10109 0.00164 -0.00250 -0.00346 -0.00655 2.09454 A14 2.04805 0.00074 0.00928 0.02132 0.03091 2.07895 A15 2.13392 -0.00237 -0.00674 -0.01785 -0.02429 2.10963 A16 2.12123 -0.00141 0.00474 0.01346 0.01733 2.13856 A17 2.03850 0.00154 0.00484 0.00627 0.01098 2.04948 A18 2.12176 -0.00005 -0.00920 -0.01731 -0.02665 2.09511 A19 2.06916 0.00441 0.00062 0.06588 0.06470 2.13386 A20 1.59906 -0.00489 0.01882 -0.03637 -0.01602 1.58304 A21 2.19425 -0.00259 -0.00820 0.01874 0.00771 2.20196 A22 1.96742 0.00191 -0.02823 0.07563 0.04396 2.01138 A23 1.96446 -0.00092 0.00710 -0.06182 -0.05331 1.91115 A24 1.47776 -0.00002 0.00677 -0.09995 -0.09229 1.38547 A25 2.06962 0.00420 0.00016 0.06573 0.06414 2.13376 A26 1.60476 -0.00477 0.01912 -0.03675 -0.01607 1.58870 A27 2.19475 -0.00254 -0.00838 0.01675 0.00544 2.20020 A28 1.95940 0.00201 -0.02707 0.07247 0.04207 2.00147 A29 1.96150 -0.00079 0.00725 -0.05771 -0.04921 1.91229 A30 1.48490 -0.00006 0.00674 -0.10156 -0.09416 1.39074 A31 1.21634 0.00529 0.02661 0.03721 0.06563 1.28197 A32 2.00054 -0.00276 -0.00971 0.05259 0.03931 2.03986 A33 1.88373 -0.00066 0.00022 -0.03833 -0.03741 1.84632 A34 1.99716 -0.00286 -0.00906 0.05138 0.03865 2.03580 A35 1.87931 -0.00054 0.00101 -0.03881 -0.03716 1.84215 A36 2.22951 0.00255 0.00196 -0.03139 -0.02808 2.20143 D1 -0.00115 0.00003 0.00013 0.00062 0.00076 -0.00039 D2 2.91672 0.00018 0.02430 0.01375 0.03891 2.95563 D3 -2.92042 -0.00013 -0.02403 -0.01163 -0.03648 -2.95690 D4 -0.00256 0.00003 0.00014 0.00150 0.00168 -0.00088 D5 0.10905 -0.00181 -0.01430 -0.05927 -0.07385 0.03520 D6 -3.09431 -0.00034 -0.00579 -0.01607 -0.02165 -3.11596 D7 3.01390 -0.00049 0.01504 -0.03906 -0.02357 2.99033 D8 -0.18947 0.00098 0.02356 0.00413 0.02864 -0.16083 D9 2.89114 -0.00129 -0.07061 0.07499 0.00597 2.89711 D10 0.84757 -0.00185 -0.04926 -0.01192 -0.05887 0.78870 D11 -0.62894 0.00160 -0.07056 0.13816 0.06794 -0.56100 D12 -0.01448 -0.00206 -0.09784 0.05907 -0.03786 -0.05234 D13 -2.05805 -0.00262 -0.07649 -0.02784 -0.10270 -2.16075 D14 2.74863 0.00083 -0.09778 0.12225 0.02412 2.77274 D15 -0.10750 0.00176 0.01413 0.05840 0.07280 -0.03470 D16 3.09563 0.00032 0.00564 0.01588 0.02131 3.11695 D17 -3.01095 0.00044 -0.01524 0.03737 0.02165 -2.98930 D18 0.19218 -0.00100 -0.02374 -0.00515 -0.02983 0.16235 D19 -2.88963 0.00122 0.06955 -0.07278 -0.00479 -2.89442 D20 -0.85181 0.00192 0.04961 0.01031 0.05761 -0.79419 D21 0.63759 -0.00152 0.07095 -0.14172 -0.07106 0.56653 D22 0.01463 0.00200 0.09680 -0.05596 0.03997 0.05460 D23 2.05245 0.00270 0.07685 0.02713 0.10238 2.15484 D24 -2.74133 -0.00074 0.09819 -0.12489 -0.02629 -2.76763 D25 0.11109 -0.00172 -0.01465 -0.06030 -0.07521 0.03588 D26 -3.04821 -0.00168 -0.01012 -0.05903 -0.06909 -3.11730 D27 -3.09495 -0.00015 -0.00546 -0.01489 -0.02107 -3.11602 D28 0.02894 -0.00012 -0.00094 -0.01362 -0.01495 0.01399 D29 -0.00048 0.00001 0.00006 0.00017 0.00025 -0.00023 D30 3.12437 0.00000 0.00429 0.00069 0.00534 3.12972 D31 -3.12522 0.00001 -0.00422 -0.00066 -0.00522 -3.13044 D32 -0.00037 0.00000 0.00002 -0.00014 -0.00012 -0.00049 D33 -0.11100 0.00172 0.01463 0.06035 0.07524 -0.03576 D34 3.09531 0.00013 0.00541 0.01420 0.02033 3.11565 D35 3.04818 0.00170 0.01015 0.05941 0.06951 3.11769 D36 -0.02869 0.00011 0.00093 0.01326 0.01460 -0.01409 D37 -0.94866 0.00289 0.06168 0.01685 0.07761 -0.87105 D38 0.94308 0.00223 0.06298 0.07557 0.13984 1.08292 D39 -2.74184 0.00197 0.05384 0.03837 0.09192 -2.64992 D40 -3.07837 -0.00013 0.06058 -0.06090 -0.00193 -3.08030 D41 -1.18663 -0.00079 0.06188 -0.00218 0.06030 -1.12633 D42 1.41164 -0.00105 0.05274 -0.03938 0.01238 1.42401 D43 1.24575 0.00075 0.05239 0.04235 0.09514 1.34089 D44 3.13750 0.00009 0.05368 0.10107 0.15736 -2.98833 D45 -0.54742 -0.00017 0.04455 0.06387 0.10944 -0.43798 D46 0.94742 -0.00269 -0.06137 -0.01629 -0.07670 0.87072 D47 -0.94894 -0.00214 -0.06174 -0.07639 -0.13935 -1.08829 D48 2.74679 -0.00196 -0.05470 -0.03735 -0.09173 2.65506 D49 3.07817 0.00021 -0.06046 0.06033 0.00142 3.07959 D50 1.18181 0.00076 -0.06083 0.00024 -0.06123 1.12058 D51 -1.40565 0.00093 -0.05380 0.03927 -0.01361 -1.41926 D52 -1.24681 -0.00052 -0.05221 -0.03815 -0.09075 -1.33756 D53 3.14002 0.00002 -0.05258 -0.09824 -0.15340 2.98662 D54 0.55256 0.00020 -0.04555 -0.05920 -0.10578 0.44678 Item Value Threshold Converged? Maximum Force 0.008737 0.000450 NO RMS Force 0.002533 0.000300 NO Maximum Displacement 0.322252 0.001800 NO RMS Displacement 0.067800 0.001200 NO Predicted change in Energy=-3.347455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570556 -0.731651 0.442819 2 6 0 0.570143 0.730474 0.442816 3 6 0 1.757941 1.403204 -0.069233 4 6 0 2.854729 0.723801 -0.498567 5 6 0 2.855113 -0.722487 -0.498993 6 6 0 1.759014 -1.402871 -0.069898 7 6 0 -0.585798 -1.430277 0.704203 8 6 0 -0.587920 1.428218 0.703423 9 1 0 1.748035 2.495516 -0.091118 10 1 0 3.737710 1.254796 -0.855644 11 1 0 3.738265 -1.252752 -0.856845 12 1 0 1.749634 -2.495173 -0.092783 13 1 0 -0.680806 -2.493763 0.497524 14 1 0 -0.684664 2.491361 0.494429 15 16 0 -1.822209 0.010482 -0.760276 16 8 0 -1.437848 0.018139 -2.130642 17 8 0 -3.158547 0.016486 -0.261502 18 1 0 -1.387874 1.113795 1.366179 19 1 0 -1.388330 -1.116311 1.363318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462125 0.000000 3 C 2.495935 1.457952 0.000000 4 C 2.867402 2.470947 1.359728 0.000000 5 C 2.471092 2.866912 2.430441 1.446288 0.000000 6 C 1.458029 2.495486 2.806076 2.430449 1.359588 7 C 1.376065 2.464420 3.757650 4.233667 3.713289 8 C 2.464755 1.376907 2.469957 3.713868 4.233888 9 H 3.476515 2.188125 1.092576 2.128324 3.427467 10 H 3.957630 3.463291 2.135404 1.090465 2.194498 11 H 3.463387 3.957183 3.405307 2.194484 1.090502 12 H 2.187946 3.476042 3.898458 3.427491 2.128264 13 H 2.161930 3.458840 4.631961 4.883127 4.078381 14 H 3.459198 2.162852 2.732786 4.078923 4.883209 15 S 2.779123 2.772935 3.903165 4.738256 4.741609 16 O 3.349414 3.340978 4.047330 4.646272 4.651916 17 O 3.868073 3.861214 5.111929 6.059372 6.063546 18 H 2.844945 2.198491 3.469916 4.650704 4.985352 19 H 2.198299 2.844918 4.277755 4.985597 4.650818 6 7 8 9 10 6 C 0.000000 7 C 2.469438 0.000000 8 C 3.757817 2.858496 0.000000 9 H 3.898461 4.635856 2.688327 0.000000 10 H 3.405265 5.323106 4.601286 2.466312 0.000000 11 H 2.135241 4.600642 5.323336 4.312409 2.507548 12 H 1.092582 2.687645 4.635850 4.990690 4.312385 13 H 2.732167 1.087541 3.928481 5.580204 5.950297 14 H 4.631962 3.928489 1.087801 2.502180 4.786353 15 S 3.911438 2.397749 2.382407 4.401115 5.698255 16 O 4.060279 3.295488 3.277594 4.521825 5.471868 17 O 5.121884 3.105600 3.087425 5.499924 7.031698 18 H 4.277713 2.748425 1.085373 3.723814 5.588200 19 H 3.470158 1.084926 2.747863 4.999747 6.068132 11 12 13 14 15 11 H 0.000000 12 H 2.466182 0.000000 13 H 4.785667 2.501101 0.000000 14 H 5.950346 5.579978 4.985127 0.000000 15 S 5.702977 4.413833 3.025906 3.003841 0.000000 16 O 5.479951 4.541988 3.713492 3.684441 1.423268 17 O 7.037856 5.516081 3.607863 3.580019 1.426398 18 H 6.067922 4.999718 3.777431 1.775427 2.434699 19 H 5.588355 3.724018 1.774137 3.776959 2.442860 16 17 18 19 16 O 0.000000 17 O 2.540569 0.000000 18 H 3.664794 2.643618 0.000000 19 H 3.673851 2.656490 2.230108 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 -0.668557 0.739656 0.644577 2 6 0 -0.662454 -0.722399 0.657437 3 6 0 -1.806086 -1.404820 0.064113 4 6 0 -2.870399 -0.734056 -0.451807 5 6 0 -2.876380 0.712160 -0.464953 6 6 0 -1.818028 1.401116 0.038743 7 6 0 0.462330 1.445708 0.985371 8 6 0 0.475630 -1.412653 1.009839 9 1 0 -1.790321 -2.497222 0.052615 10 1 0 -3.722186 -1.272053 -0.869097 11 1 0 -3.732410 1.235366 -0.892344 12 1 0 -1.811218 2.493217 0.007035 13 1 0 0.568362 2.507827 0.777032 14 1 0 0.591843 -2.477076 0.817985 15 16 0 1.810214 -0.001767 -0.370070 16 8 0 1.529257 -0.022764 -1.765174 17 8 0 3.105603 0.002511 0.227057 18 1 0 1.222647 -1.089007 1.727651 19 1 0 1.214636 1.140974 1.705260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9811222 0.6921678 0.6480463 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 336.7151410077 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000303 0.005704 -0.000077 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.511046258146E-02 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 1.0001 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 -0.007407098 -0.004910130 0.000440132 2 6 -0.007460438 0.005298802 0.000555240 3 6 0.005473869 0.001414576 -0.001637863 4 6 -0.005812930 0.003099278 0.002244946 5 6 -0.005715451 -0.003078450 0.002184598 6 6 0.005474968 -0.001554067 -0.001659463 7 6 0.005947115 0.000763271 -0.000234158 8 6 0.006175382 -0.000875571 -0.000395712 9 1 -0.001229459 -0.000855000 0.000980583 10 1 -0.000055728 -0.001881530 -0.000008135 11 1 -0.000056942 0.001892062 0.000003120 12 1 -0.001198087 0.000840822 0.000995812 13 1 0.002355017 0.001915901 -0.001203643 14 1 0.002441755 -0.001986402 -0.001019596 15 16 -0.005977209 -0.000182406 -0.007640665 16 8 0.004037327 -0.000028550 -0.000929966 17 8 -0.001540015 -0.000072422 0.003188849 18 1 0.002353306 -0.001552803 0.002180843 19 1 0.002194617 0.001752620 0.001955079 ------------------------------------------------------------------- Cartesian Forces: Max 0.007640665 RMS 0.003208440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010486811 RMS 0.002022343 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.51D-03 DEPred=-3.35D-03 R= 4.52D-01 Trust test= 4.52D-01 RLast= 5.54D-01 DXMaxT set to 2.62D+00 ITU= 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01229 0.01488 0.01700 0.01790 Eigenvalues --- 0.02091 0.02100 0.02103 0.02135 0.02219 Eigenvalues --- 0.02255 0.02403 0.04402 0.04466 0.04825 Eigenvalues --- 0.05255 0.07507 0.08272 0.08628 0.09135 Eigenvalues --- 0.11030 0.14193 0.15340 0.15998 0.15999 Eigenvalues --- 0.16094 0.17664 0.20548 0.21993 0.22429 Eigenvalues --- 0.23798 0.31207 0.31531 0.32506 0.32600 Eigenvalues --- 0.32602 0.34211 0.34873 0.34892 0.34984 Eigenvalues --- 0.35536 0.41596 0.41665 0.45503 0.46102 Eigenvalues --- 0.53493 0.82426 0.97503 1.497481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15038089D-03 EMin= 8.64613644D-03 Quartic linear search produced a step of -0.31959. Iteration 1 RMS(Cart)= 0.02630896 RMS(Int)= 0.00095482 Iteration 2 RMS(Cart)= 0.00089384 RMS(Int)= 0.00021949 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00021949 Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76302 0.00143 0.00184 -0.00351 -0.00159 2.76142 R2 2.75527 -0.00126 -0.00105 -0.00914 -0.01019 2.74508 R3 2.60039 -0.01020 -0.00157 0.00283 0.00131 2.60169 R4 2.75513 -0.00140 -0.00113 -0.00950 -0.01064 2.74449 R5 2.60198 -0.01049 -0.00129 0.00094 -0.00032 2.60166 R6 2.56951 -0.00564 0.00131 -0.01602 -0.01470 2.55481 R7 2.06467 -0.00086 -0.00491 -0.00365 -0.00856 2.05611 R8 2.73309 0.00079 -0.00028 -0.01075 -0.01101 2.72208 R9 2.06068 -0.00096 0.00071 -0.00278 -0.00207 2.05861 R10 2.56925 -0.00556 0.00119 -0.01574 -0.01454 2.55471 R11 2.06075 -0.00097 0.00069 -0.00279 -0.00210 2.05865 R12 2.06468 -0.00085 -0.00496 -0.00361 -0.00856 2.05612 R13 2.05516 -0.00185 0.00051 -0.00405 -0.00354 2.05162 R14 4.53109 0.00248 0.00000 0.00000 0.00000 4.53109 R15 2.05021 0.00007 -0.00222 -0.00019 -0.00242 2.04780 R16 2.05565 -0.00196 0.00077 -0.00439 -0.00362 2.05203 R17 4.50210 0.00297 0.00000 0.00000 0.00000 4.50210 R18 2.05106 0.00005 -0.00229 -0.00034 -0.00263 2.04843 R19 2.68959 0.00199 -0.00454 0.00039 -0.00415 2.68544 R20 2.69550 0.00256 -0.00576 0.00002 -0.00574 2.68976 A1 2.04946 0.00082 0.00200 0.00121 0.00338 2.05283 A2 2.10303 0.00074 -0.01710 0.00975 -0.00717 2.09586 A3 2.11535 -0.00147 0.01254 -0.00777 0.00469 2.12005 A4 2.05013 0.00078 0.00188 0.00124 0.00330 2.05343 A5 2.10248 0.00072 -0.01690 0.00979 -0.00694 2.09554 A6 2.11515 -0.00141 0.01239 -0.00787 0.00446 2.11961 A7 2.13826 -0.00277 -0.00549 -0.00545 -0.01065 2.12762 A8 2.04987 -0.00018 -0.00348 0.00226 -0.00122 2.04865 A9 2.09501 0.00294 0.00845 0.00320 0.01165 2.10666 A10 2.09436 0.00203 0.00211 0.00467 0.00701 2.10136 A11 2.10974 0.00065 0.00775 0.00019 0.00783 2.11757 A12 2.07903 -0.00268 -0.00988 -0.00482 -0.01482 2.06421 A13 2.09454 0.00198 0.00209 0.00456 0.00689 2.10143 A14 2.07895 -0.00267 -0.00988 -0.00484 -0.01483 2.06412 A15 2.10963 0.00068 0.00776 0.00032 0.00796 2.11759 A16 2.13856 -0.00283 -0.00554 -0.00559 -0.01083 2.12773 A17 2.04948 -0.00012 -0.00351 0.00241 -0.00111 2.04838 A18 2.09511 0.00295 0.00852 0.00320 0.01171 2.10682 A19 2.13386 -0.00078 -0.02068 -0.00055 -0.02140 2.11247 A20 1.58304 0.00013 0.00512 0.00309 0.00900 1.59204 A21 2.20196 -0.00107 -0.00246 -0.02470 -0.02756 2.17440 A22 2.01138 -0.00036 -0.01405 -0.01500 -0.02913 1.98225 A23 1.91115 0.00154 0.01704 0.01830 0.03540 1.94655 A24 1.38547 0.00116 0.02949 0.02960 0.05986 1.44533 A25 2.13376 -0.00084 -0.02050 -0.00118 -0.02187 2.11190 A26 1.58870 0.00011 0.00513 0.00355 0.00948 1.59817 A27 2.20020 -0.00104 -0.00174 -0.02465 -0.02688 2.17331 A28 2.00147 -0.00022 -0.01345 -0.01340 -0.02692 1.97455 A29 1.91229 0.00150 0.01573 0.01777 0.03348 1.94577 A30 1.39074 0.00133 0.03009 0.03159 0.06249 1.45323 A31 1.28197 -0.00250 -0.02097 0.01165 -0.00904 1.27293 A32 2.03986 -0.00065 -0.01256 -0.02280 -0.03534 2.00452 A33 1.84632 -0.00032 0.01196 0.00567 0.01745 1.86378 A34 2.03580 -0.00066 -0.01235 -0.02308 -0.03539 2.00041 A35 1.84215 -0.00022 0.01188 0.00596 0.01765 1.85980 A36 2.20143 0.00219 0.00897 0.01896 0.02820 2.22963 D1 -0.00039 0.00003 -0.00024 0.00027 0.00002 -0.00037 D2 2.95563 0.00041 -0.01244 0.01821 0.00546 2.96109 D3 -2.95690 -0.00034 0.01166 -0.01791 -0.00595 -2.96285 D4 -0.00088 0.00005 -0.00054 0.00003 -0.00051 -0.00139 D5 0.03520 -0.00032 0.02360 -0.01088 0.01258 0.04778 D6 -3.11596 -0.00042 0.00692 -0.00906 -0.00242 -3.11838 D7 2.99033 0.00030 0.00753 0.00941 0.01731 3.00764 D8 -0.16083 0.00020 -0.00915 0.01123 0.00231 -0.15853 D9 2.89711 0.00045 -0.00191 -0.03283 -0.03469 2.86242 D10 0.78870 0.00111 0.01882 -0.01623 0.00268 0.79137 D11 -0.56100 -0.00060 -0.02171 -0.05923 -0.08061 -0.64160 D12 -0.05234 -0.00018 0.01210 -0.05276 -0.04069 -0.09303 D13 -2.16075 0.00048 0.03282 -0.03616 -0.00332 -2.16407 D14 2.77274 -0.00123 -0.00771 -0.07916 -0.08661 2.68614 D15 -0.03470 0.00028 -0.02327 0.01049 -0.01262 -0.04732 D16 3.11695 0.00039 -0.00681 0.00853 0.00200 3.11894 D17 -2.98930 -0.00035 -0.00692 -0.00958 -0.01686 -3.00616 D18 0.16235 -0.00024 0.00953 -0.01154 -0.00224 0.16011 D19 -2.89442 -0.00055 0.00153 0.03088 0.03237 -2.86206 D20 -0.79419 -0.00107 -0.01841 0.01638 -0.00213 -0.79632 D21 0.56653 0.00081 0.02271 0.06170 0.08404 0.65058 D22 0.05460 0.00009 -0.01277 0.05058 0.03783 0.09243 D23 2.15484 -0.00043 -0.03272 0.03607 0.00333 2.15817 D24 -2.76763 0.00145 0.00840 0.08139 0.08951 -2.67812 D25 0.03588 -0.00028 0.02404 -0.01086 0.01304 0.04892 D26 -3.11730 -0.00007 0.02208 -0.00724 0.01478 -3.10252 D27 -3.11602 -0.00041 0.00673 -0.00886 -0.00214 -3.11816 D28 0.01399 -0.00020 0.00478 -0.00524 -0.00039 0.01359 D29 -0.00023 0.00001 -0.00008 0.00008 -0.00001 -0.00024 D30 3.12972 0.00023 -0.00171 0.00371 0.00200 3.13172 D31 -3.13044 -0.00022 0.00167 -0.00351 -0.00184 -3.13228 D32 -0.00049 0.00000 0.00004 0.00012 0.00016 -0.00033 D33 -0.03576 0.00028 -0.02405 0.01090 -0.01301 -0.04877 D34 3.11565 0.00040 -0.00650 0.00904 0.00256 3.11820 D35 3.11769 0.00007 -0.02221 0.00723 -0.01493 3.10276 D36 -0.01409 0.00020 -0.00467 0.00537 0.00064 -0.01345 D37 -0.87105 0.00038 -0.02480 0.02102 -0.00364 -0.87469 D38 1.08292 -0.00135 -0.04469 0.00263 -0.04204 1.04088 D39 -2.64992 0.00110 -0.02938 0.01340 -0.01614 -2.66606 D40 -3.08030 0.00134 0.00062 0.02529 0.02598 -3.05432 D41 -1.12633 -0.00039 -0.01927 0.00690 -0.01242 -1.13875 D42 1.42401 0.00207 -0.00396 0.01767 0.01348 1.43750 D43 1.34089 -0.00089 -0.03040 -0.00869 -0.03882 1.30207 D44 -2.98833 -0.00262 -0.05029 -0.02708 -0.07721 -3.06554 D45 -0.43798 -0.00016 -0.03498 -0.01631 -0.05131 -0.48929 D46 0.87072 -0.00029 0.02451 -0.02057 0.00383 0.87454 D47 -1.08829 0.00141 0.04454 -0.00250 0.04203 -1.04626 D48 2.65506 -0.00113 0.02932 -0.01341 0.01610 2.67115 D49 3.07959 -0.00129 -0.00045 -0.02472 -0.02527 3.05431 D50 1.12058 0.00041 0.01957 -0.00665 0.01293 1.13351 D51 -1.41926 -0.00213 0.00435 -0.01756 -0.01300 -1.43226 D52 -1.33756 0.00094 0.02900 0.00895 0.03767 -1.29989 D53 2.98662 0.00264 0.04902 0.02702 0.07588 3.06250 D54 0.44678 0.00010 0.03380 0.01611 0.04994 0.49672 Item Value Threshold Converged? Maximum Force 0.010629 0.000450 NO RMS Force 0.002004 0.000300 NO Maximum Displacement 0.105588 0.001800 NO RMS Displacement 0.026554 0.001200 NO Predicted change in Energy=-9.642497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568510 -0.731355 0.428743 2 6 0 0.567951 0.729927 0.428828 3 6 0 1.749440 1.404452 -0.079438 4 6 0 2.841313 0.721012 -0.489911 5 6 0 2.841995 -0.719451 -0.490472 6 6 0 1.750952 -1.404293 -0.080307 7 6 0 -0.591835 -1.421940 0.697355 8 6 0 -0.593494 1.419203 0.695948 9 1 0 1.735702 2.492263 -0.097464 10 1 0 3.735912 1.237533 -0.835777 11 1 0 3.737029 -1.234782 -0.837059 12 1 0 1.738155 -2.492107 -0.099098 13 1 0 -0.684392 -2.476317 0.455693 14 1 0 -0.686410 2.473654 0.453779 15 16 0 -1.842700 0.010085 -0.763412 16 8 0 -1.401617 0.017343 -2.114281 17 8 0 -3.183008 0.016302 -0.284353 18 1 0 -1.337244 1.111586 1.422054 19 1 0 -1.339116 -1.112129 1.418384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461283 0.000000 3 C 2.492894 1.452320 0.000000 4 C 2.849373 2.452006 1.351948 0.000000 5 C 2.452312 2.849050 2.423550 1.440463 0.000000 6 C 1.452635 2.492711 2.808746 2.423547 1.351894 7 C 1.376757 2.459216 3.751462 4.217623 3.700759 8 C 2.458974 1.376739 2.467951 3.700220 4.217111 9 H 3.468566 2.178636 1.088047 2.124552 3.419569 10 H 3.938016 3.448603 2.132131 1.089370 2.179016 11 H 3.448943 3.937716 3.389699 2.178979 1.089391 12 H 2.178745 3.468369 3.896625 3.419623 2.124605 13 H 2.148344 3.442250 4.611971 4.852594 4.051816 14 H 3.442025 2.148168 2.713093 4.050571 4.851513 15 S 2.790143 2.784034 3.913509 4.745545 4.749010 16 O 3.302865 3.294598 3.999227 4.597410 4.603028 17 O 3.891192 3.884273 5.128156 6.068880 6.073259 18 H 2.831077 2.182185 3.444977 4.611777 4.947373 19 H 2.182524 2.830070 4.256270 4.947522 4.612984 6 7 8 9 10 6 C 0.000000 7 C 2.468547 0.000000 8 C 3.751151 2.841144 0.000000 9 H 3.896624 4.622787 2.684422 0.000000 10 H 3.389697 5.305911 4.595971 2.473923 0.000000 11 H 2.132114 4.596577 5.305392 4.294552 2.472316 12 H 1.088051 2.684855 4.622449 4.984371 4.294641 13 H 2.714302 1.085669 3.903980 5.554244 5.916052 14 H 4.611340 3.904348 1.085885 2.484118 4.769474 15 S 3.921917 2.397748 2.382407 4.405640 5.712511 16 O 4.012081 3.260763 3.242786 4.476110 5.433014 17 O 5.138452 3.121933 3.103981 5.509902 7.047476 18 H 4.257193 2.738536 1.083984 3.695701 5.554329 19 H 3.446731 1.083648 2.735965 4.974329 6.029765 11 12 13 14 15 11 H 0.000000 12 H 2.474055 0.000000 13 H 4.770910 2.485312 0.000000 14 H 5.914860 5.553645 4.949972 0.000000 15 S 5.717385 4.418688 3.001681 2.981231 0.000000 16 O 5.441029 4.496273 3.652057 3.624903 1.421075 17 O 7.053907 5.526688 3.606092 3.580003 1.423362 18 H 6.029700 4.975800 3.772680 1.793425 2.499010 19 H 5.556016 3.698200 1.793445 3.770190 2.504635 16 17 18 19 16 O 0.000000 17 O 2.553818 0.000000 18 H 3.702320 2.741954 0.000000 19 H 3.709358 2.751837 2.223719 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 -0.671977 0.738905 0.633709 2 6 0 -0.665946 -0.722312 0.646097 3 6 0 -1.803234 -1.406083 0.055954 4 6 0 -2.863624 -0.730763 -0.441319 5 6 0 -2.869665 0.709631 -0.454017 6 6 0 -1.815211 1.402530 0.031407 7 6 0 0.462227 1.436705 0.983160 8 6 0 0.474643 -1.404322 1.005721 9 1 0 -1.784097 -2.493934 0.048142 10 1 0 -3.727671 -1.253970 -0.849245 11 1 0 -3.737961 1.218226 -0.871351 12 1 0 -1.805114 2.490202 0.004508 13 1 0 0.568777 2.489489 0.740318 14 1 0 0.589498 -2.460280 0.780094 15 16 0 1.824981 -0.001599 -0.367166 16 8 0 1.486985 -0.021706 -1.747313 17 8 0 3.125389 0.001917 0.211529 18 1 0 1.160399 -1.087596 1.783181 19 1 0 1.154202 1.136004 1.761005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0018923 0.6935218 0.6485776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1947057932 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000213 -0.000689 0.000045 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.433604994078E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0001 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 -0.008167271 -0.000425936 0.001411303 2 6 -0.007653535 0.000136087 0.001337114 3 6 0.000007475 0.005009853 0.000523547 4 6 0.003258132 0.003289565 -0.001433088 5 6 0.003257680 -0.003296809 -0.001441213 6 6 -0.000129943 -0.005026882 0.000587513 7 6 0.005395720 0.000651875 -0.000467258 8 6 0.004924507 -0.000163795 -0.000197057 9 1 -0.000785285 0.001738541 0.000424948 10 1 0.000601355 -0.000219777 -0.000417340 11 1 0.000590984 0.000220916 -0.000410368 12 1 -0.000772993 -0.001729578 0.000430568 13 1 0.000103153 0.000913219 -0.000077393 14 1 0.000119043 -0.000886938 -0.000034695 15 16 0.000128237 -0.000137500 0.001236739 16 8 0.002478047 -0.000026413 -0.002298947 17 8 -0.002312065 -0.000054480 0.002018134 18 1 -0.000519183 -0.001290606 -0.000553784 19 1 -0.000524058 0.001298660 -0.000638724 ------------------------------------------------------------------- Cartesian Forces: Max 0.008167271 RMS 0.002364981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006627555 RMS 0.001508448 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -7.74D-04 DEPred=-9.64D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 4.4044D+00 8.6133D-01 Trust test= 8.03D-01 RLast= 2.87D-01 DXMaxT set to 2.62D+00 ITU= 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01053 0.01280 0.01477 0.01694 0.01859 Eigenvalues --- 0.02093 0.02101 0.02103 0.02135 0.02219 Eigenvalues --- 0.02269 0.02531 0.04328 0.04650 0.05130 Eigenvalues --- 0.05318 0.07325 0.07948 0.08376 0.09019 Eigenvalues --- 0.11310 0.14012 0.15236 0.15995 0.15999 Eigenvalues --- 0.16098 0.17523 0.20537 0.21987 0.22313 Eigenvalues --- 0.23832 0.31197 0.31325 0.32377 0.32601 Eigenvalues --- 0.32603 0.34501 0.34873 0.34904 0.34984 Eigenvalues --- 0.35895 0.41676 0.45145 0.46095 0.47261 Eigenvalues --- 0.58126 0.83514 0.97492 1.369911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45378894D-04 EMin= 1.05301953D-02 Quartic linear search produced a step of -0.16976. Iteration 1 RMS(Cart)= 0.00992522 RMS(Int)= 0.00007750 Iteration 2 RMS(Cart)= 0.00006234 RMS(Int)= 0.00005225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005225 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76142 0.00166 0.00027 -0.00037 -0.00012 2.76131 R2 2.74508 0.00417 0.00173 0.00124 0.00297 2.74805 R3 2.60169 -0.00546 -0.00022 -0.00500 -0.00523 2.59646 R4 2.74449 0.00431 0.00181 0.00136 0.00317 2.74766 R5 2.60166 -0.00482 0.00005 -0.00377 -0.00373 2.59793 R6 2.55481 0.00548 0.00250 0.00476 0.00725 2.56206 R7 2.05611 0.00174 0.00145 -0.00035 0.00111 2.05722 R8 2.72208 0.00663 0.00187 0.00274 0.00460 2.72669 R9 2.05861 0.00052 0.00035 0.00107 0.00142 2.06003 R10 2.55471 0.00547 0.00247 0.00467 0.00713 2.56184 R11 2.05865 0.00051 0.00036 0.00103 0.00139 2.06004 R12 2.05612 0.00173 0.00145 -0.00038 0.00107 2.05719 R13 2.05162 -0.00088 0.00060 -0.00227 -0.00167 2.04995 R14 4.53109 -0.00100 0.00000 0.00000 0.00000 4.53109 R15 2.04780 0.00031 0.00041 0.00163 0.00204 2.04984 R16 2.05203 -0.00086 0.00061 -0.00220 -0.00158 2.05044 R17 4.50210 -0.00067 0.00000 0.00000 0.00000 4.50210 R18 2.04843 0.00035 0.00045 0.00171 0.00216 2.05059 R19 2.68544 0.00295 0.00070 0.00072 0.00142 2.68687 R20 2.68976 0.00286 0.00097 0.00069 0.00166 2.69143 A1 2.05283 0.00136 -0.00057 0.00216 0.00158 2.05441 A2 2.09586 0.00021 0.00122 -0.00202 -0.00078 2.09508 A3 2.12005 -0.00153 -0.00080 0.00029 -0.00053 2.11952 A4 2.05343 0.00131 -0.00056 0.00193 0.00137 2.05480 A5 2.09554 0.00003 0.00118 -0.00211 -0.00091 2.09464 A6 2.11961 -0.00130 -0.00076 0.00057 -0.00021 2.11940 A7 2.12762 -0.00131 0.00181 -0.00257 -0.00076 2.12686 A8 2.04865 -0.00024 0.00021 -0.00192 -0.00171 2.04694 A9 2.10666 0.00156 -0.00198 0.00446 0.00249 2.10914 A10 2.10136 -0.00002 -0.00119 0.00075 -0.00045 2.10092 A11 2.11757 0.00056 -0.00133 0.00325 0.00192 2.11949 A12 2.06421 -0.00053 0.00252 -0.00398 -0.00146 2.06275 A13 2.10143 -0.00001 -0.00117 0.00073 -0.00045 2.10098 A14 2.06412 -0.00053 0.00252 -0.00395 -0.00143 2.06269 A15 2.11759 0.00055 -0.00135 0.00324 0.00190 2.11949 A16 2.12773 -0.00129 0.00184 -0.00260 -0.00075 2.12697 A17 2.04838 -0.00024 0.00019 -0.00190 -0.00170 2.04667 A18 2.10682 0.00154 -0.00199 0.00446 0.00248 2.10930 A19 2.11247 -0.00003 0.00363 -0.00172 0.00198 2.11445 A20 1.59204 0.00012 -0.00153 -0.00405 -0.00565 1.58639 A21 2.17440 -0.00017 0.00468 -0.00160 0.00328 2.17768 A22 1.98225 -0.00019 0.00495 0.00594 0.01097 1.99322 A23 1.94655 0.00043 -0.00601 0.00236 -0.00370 1.94285 A24 1.44533 -0.00071 -0.01016 0.00147 -0.00885 1.43648 A25 2.11190 0.00005 0.00371 -0.00159 0.00220 2.11410 A26 1.59817 -0.00004 -0.00161 -0.00439 -0.00606 1.59211 A27 2.17331 -0.00023 0.00456 -0.00155 0.00324 2.17655 A28 1.97455 -0.00010 0.00457 0.00579 0.01043 1.98498 A29 1.94577 0.00041 -0.00568 0.00215 -0.00356 1.94220 A30 1.45323 -0.00063 -0.01061 0.00203 -0.00874 1.44449 A31 1.27293 -0.00054 0.00154 -0.00387 -0.00231 1.27062 A32 2.00452 -0.00043 0.00600 -0.00188 0.00424 2.00876 A33 1.86378 -0.00032 -0.00296 -0.00104 -0.00404 1.85974 A34 2.00041 -0.00038 0.00601 -0.00219 0.00395 2.00436 A35 1.85980 -0.00030 -0.00300 -0.00099 -0.00401 1.85579 A36 2.22963 0.00113 -0.00479 0.00541 0.00056 2.23019 D1 -0.00037 0.00001 0.00000 0.00031 0.00031 -0.00006 D2 2.96109 0.00013 -0.00093 0.00279 0.00184 2.96293 D3 -2.96285 -0.00008 0.00101 -0.00230 -0.00127 -2.96412 D4 -0.00139 0.00004 0.00009 0.00018 0.00026 -0.00113 D5 0.04778 -0.00038 -0.00214 -0.00511 -0.00724 0.04054 D6 -3.11838 -0.00014 0.00041 -0.00657 -0.00616 -3.12454 D7 3.00764 -0.00009 -0.00294 -0.00271 -0.00566 3.00197 D8 -0.15853 0.00015 -0.00039 -0.00416 -0.00458 -0.16311 D9 2.86242 0.00010 0.00589 0.01097 0.01682 2.87924 D10 0.79137 0.00026 -0.00045 0.00716 0.00667 0.79805 D11 -0.64160 0.00103 0.01368 0.00805 0.02167 -0.61993 D12 -0.09303 -0.00031 0.00691 0.00807 0.01496 -0.07806 D13 -2.16407 -0.00015 0.00056 0.00426 0.00482 -2.15925 D14 2.68614 0.00062 0.01470 0.00516 0.01982 2.70595 D15 -0.04732 0.00036 0.00214 0.00467 0.00681 -0.04051 D16 3.11894 0.00012 -0.00034 0.00610 0.00577 3.12471 D17 -3.00616 0.00009 0.00286 0.00245 0.00532 -3.00083 D18 0.16011 -0.00015 0.00038 0.00388 0.00428 0.16439 D19 -2.86206 -0.00011 -0.00549 -0.01087 -0.01633 -2.87839 D20 -0.79632 -0.00024 0.00036 -0.00744 -0.00705 -0.80338 D21 0.65058 -0.00101 -0.01427 -0.00791 -0.02211 0.62846 D22 0.09243 0.00029 -0.00642 -0.00817 -0.01458 0.07785 D23 2.15817 0.00017 -0.00057 -0.00474 -0.00530 2.15287 D24 -2.67812 -0.00060 -0.01519 -0.00521 -0.02036 -2.69848 D25 0.04892 -0.00041 -0.00221 -0.00504 -0.00724 0.04167 D26 -3.10252 -0.00031 -0.00251 -0.00261 -0.00512 -3.10764 D27 -3.11816 -0.00019 0.00036 -0.00661 -0.00622 -3.12438 D28 0.01359 -0.00009 0.00007 -0.00418 -0.00410 0.00949 D29 -0.00024 0.00000 0.00000 0.00009 0.00009 -0.00014 D30 3.13172 0.00011 -0.00034 0.00249 0.00214 3.13386 D31 -3.13228 -0.00010 0.00031 -0.00230 -0.00198 -3.13427 D32 -0.00033 0.00000 -0.00003 0.00009 0.00006 -0.00027 D33 -0.04877 0.00042 0.00221 0.00507 0.00727 -0.04150 D34 3.11820 0.00019 -0.00043 0.00667 0.00622 3.12442 D35 3.10276 0.00032 0.00253 0.00264 0.00518 3.10794 D36 -0.01345 0.00009 -0.00011 0.00424 0.00412 -0.00933 D37 -0.87469 -0.00001 0.00062 -0.00841 -0.00777 -0.88246 D38 1.04088 -0.00057 0.00714 -0.01203 -0.00494 1.03595 D39 -2.66606 0.00037 0.00274 -0.00668 -0.00392 -2.66997 D40 -3.05432 0.00002 -0.00441 -0.00620 -0.01056 -3.06488 D41 -1.13875 -0.00054 0.00211 -0.00982 -0.00773 -1.14647 D42 1.43750 0.00040 -0.00229 -0.00446 -0.00670 1.43079 D43 1.30207 -0.00015 0.00659 -0.00956 -0.00302 1.29905 D44 -3.06554 -0.00071 0.01311 -0.01317 -0.00019 -3.06573 D45 -0.48929 0.00022 0.00871 -0.00782 0.00083 -0.48846 D46 0.87454 -0.00006 -0.00065 0.00819 0.00751 0.88206 D47 -1.04626 0.00056 -0.00714 0.01139 0.00430 -1.04196 D48 2.67115 -0.00046 -0.00273 0.00641 0.00365 2.67480 D49 3.05431 -0.00006 0.00429 0.00594 0.01018 3.06450 D50 1.13351 0.00057 -0.00220 0.00914 0.00697 1.14048 D51 -1.43226 -0.00045 0.00221 0.00416 0.00632 -1.42594 D52 -1.29989 0.00013 -0.00639 0.00931 0.00296 -1.29692 D53 3.06250 0.00076 -0.01288 0.01251 -0.00025 3.06225 D54 0.49672 -0.00026 -0.00848 0.00752 -0.00090 0.49582 Item Value Threshold Converged? Maximum Force 0.006624 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.040283 0.001800 NO RMS Displacement 0.009935 0.001200 NO Predicted change in Energy=-1.581330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566437 -0.731294 0.431848 2 6 0 0.565874 0.729928 0.431974 3 6 0 1.747307 1.407013 -0.077818 4 6 0 2.839257 0.722058 -0.498096 5 6 0 2.839910 -0.720842 -0.498402 6 6 0 1.748770 -1.406972 -0.078311 7 6 0 -0.591455 -1.419569 0.702789 8 6 0 -0.593805 1.417127 0.701947 9 1 0 1.732618 2.495485 -0.089357 10 1 0 3.733148 1.237451 -0.849792 11 1 0 3.734205 -1.235227 -0.850568 12 1 0 1.734978 -2.495437 -0.090240 13 1 0 -0.681855 -2.476669 0.476662 14 1 0 -0.685153 2.474256 0.475096 15 16 0 -1.830410 0.010242 -0.770245 16 8 0 -1.383433 0.018240 -2.119964 17 8 0 -3.173280 0.016001 -0.295763 18 1 0 -1.347393 1.100982 1.415848 19 1 0 -1.348577 -1.101785 1.411603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461222 0.000000 3 C 2.495309 1.454000 0.000000 4 C 2.853548 2.456290 1.355784 0.000000 5 C 2.456451 2.853344 2.428670 1.442900 0.000000 6 C 1.454206 2.495191 2.813985 2.428611 1.355669 7 C 1.373990 2.456235 3.750829 4.218824 3.702073 8 C 2.456588 1.374766 2.467578 3.702585 4.219258 9 H 3.470408 2.179511 1.088632 2.129967 3.426101 10 H 3.942919 3.454291 2.137349 1.090120 2.180885 11 H 3.454460 3.942724 3.395046 2.180857 1.090127 12 H 2.179510 3.470229 3.902489 3.426084 2.129944 13 H 2.146293 3.441088 4.614245 4.855948 4.054195 14 H 3.441496 2.147000 2.713224 4.054474 4.856173 15 S 2.782045 2.775869 3.902625 4.731441 4.735004 16 O 3.297808 3.289177 3.987553 4.577873 4.583920 17 O 3.882441 3.875637 5.118065 6.057231 6.061555 18 H 2.826347 2.183181 3.449907 4.618960 4.951454 19 H 2.182765 2.824884 4.254050 4.950889 4.619162 6 7 8 9 10 6 C 0.000000 7 C 2.467170 0.000000 8 C 3.751266 2.836697 0.000000 9 H 3.902506 4.621305 2.683516 0.000000 10 H 3.394983 5.307773 4.600293 2.482546 0.000000 11 H 2.137248 4.599808 5.308197 4.301628 2.472678 12 H 1.088618 2.683035 4.621574 4.990923 4.301634 13 H 2.712965 1.084788 3.901301 5.556290 5.920001 14 H 4.614561 3.901602 1.085048 2.482876 4.775605 15 S 3.911240 2.397749 2.382407 4.397181 5.697854 16 O 4.001284 3.265342 3.247088 4.468767 5.411027 17 O 5.128227 3.118299 3.100366 5.500752 7.035455 18 H 4.255416 2.726366 1.085125 3.700911 5.564498 19 H 3.450585 1.084729 2.723639 4.968601 6.034058 11 12 13 14 15 11 H 0.000000 12 H 2.482567 0.000000 13 H 4.775384 2.482500 0.000000 14 H 5.920167 5.556481 4.950926 0.000000 15 S 5.702857 4.410535 3.009764 2.988954 0.000000 16 O 5.419664 4.490305 3.668684 3.640597 1.421828 17 O 7.041784 5.517296 3.607941 3.581622 1.424242 18 H 6.034662 4.970266 3.758270 1.791495 2.490385 19 H 5.565060 3.702176 1.791351 3.755695 2.495842 16 17 18 19 16 O 0.000000 17 O 2.555634 0.000000 18 H 3.698053 2.727757 0.000000 19 H 3.705082 2.737532 2.202772 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 -0.666750 0.739234 0.639131 2 6 0 -0.660538 -0.721915 0.652326 3 6 0 -1.797618 -1.408706 0.061156 4 6 0 -2.857481 -0.732348 -0.446170 5 6 0 -2.863698 0.710478 -0.459389 6 6 0 -1.809939 1.405135 0.035466 7 6 0 0.464790 1.435056 0.990267 8 6 0 0.478184 -1.401502 1.014894 9 1 0 -1.777886 -2.497160 0.060459 10 1 0 -3.720363 -1.254793 -0.859509 11 1 0 -3.730935 1.217757 -0.882407 12 1 0 -1.799504 2.493508 0.014904 13 1 0 0.567858 2.490571 0.762165 14 1 0 0.590441 -2.460118 0.804992 15 16 0 1.816631 -0.001737 -0.372579 16 8 0 1.472547 -0.023367 -1.751975 17 8 0 3.119991 0.002672 0.201616 18 1 0 1.174670 -1.075818 1.780617 19 1 0 1.167638 1.126815 1.756835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9927843 0.6959858 0.6516014 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2586817253 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000299 -0.000847 -0.000040 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.411831553026E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0001 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 -0.005437281 -0.000682826 0.000788683 2 6 -0.005486772 0.000900514 0.000846869 3 6 0.003288428 0.002031424 -0.000612527 4 6 -0.000704347 0.003829175 0.000131137 5 6 -0.000648155 -0.003805713 0.000101457 6 6 0.003254443 -0.002082633 -0.000597600 7 6 0.003980584 -0.000496669 0.000843861 8 6 0.004195069 0.000553632 0.000886651 9 1 -0.000489836 0.001099026 0.000218020 10 1 -0.000115079 -0.000342820 -0.000122426 11 1 -0.000112339 0.000344443 -0.000118612 12 1 -0.000473833 -0.001108319 0.000222272 13 1 -0.000031752 0.000440544 -0.000499682 14 1 0.000042436 -0.000488480 -0.000440662 15 16 -0.001839822 -0.000121543 -0.000757144 16 8 0.002291479 -0.000028169 -0.001576352 17 8 -0.001653896 -0.000057321 0.001729421 18 1 0.000012840 -0.001044804 -0.000489641 19 1 -0.000072167 0.001060540 -0.000553723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005486772 RMS 0.001791044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004463697 RMS 0.000930432 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 Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.18D-04 DEPred=-1.58D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-02 DXNew= 4.4044D+00 2.0989D-01 Trust test= 1.38D+00 RLast= 7.00D-02 DXMaxT set to 2.62D+00 ITU= 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00925 0.01276 0.01483 0.01695 0.01804 Eigenvalues --- 0.02095 0.02100 0.02102 0.02135 0.02219 Eigenvalues --- 0.02253 0.02498 0.04311 0.04574 0.05075 Eigenvalues --- 0.05300 0.07153 0.07712 0.08427 0.08998 Eigenvalues --- 0.10619 0.13769 0.14920 0.15996 0.16000 Eigenvalues --- 0.16092 0.17491 0.20498 0.21768 0.21990 Eigenvalues --- 0.23845 0.31193 0.31285 0.32269 0.32601 Eigenvalues --- 0.32603 0.34396 0.34873 0.34944 0.34984 Eigenvalues --- 0.35922 0.41692 0.45088 0.46099 0.51651 Eigenvalues --- 0.66368 0.70272 0.93328 0.975541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87348720D-04 EMin= 9.25458794D-03 Quartic linear search produced a step of 0.63230. Iteration 1 RMS(Cart)= 0.01491497 RMS(Int)= 0.00009922 Iteration 2 RMS(Cart)= 0.00011848 RMS(Int)= 0.00002876 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002876 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76131 0.00188 -0.00007 0.00150 0.00142 2.76273 R2 2.74805 0.00279 0.00188 0.00341 0.00529 2.75334 R3 2.59646 -0.00344 -0.00331 -0.00142 -0.00472 2.59174 R4 2.74766 0.00275 0.00201 0.00317 0.00517 2.75283 R5 2.59793 -0.00365 -0.00236 -0.00304 -0.00539 2.59254 R6 2.56206 -0.00016 0.00458 -0.00521 -0.00062 2.56144 R7 2.05722 0.00110 0.00070 -0.00005 0.00065 2.05787 R8 2.72669 0.00446 0.00291 0.00393 0.00685 2.73354 R9 2.06003 -0.00022 0.00090 -0.00063 0.00026 2.06029 R10 2.56184 -0.00011 0.00451 -0.00509 -0.00058 2.56126 R11 2.06004 -0.00022 0.00088 -0.00064 0.00024 2.06028 R12 2.05719 0.00111 0.00068 -0.00004 0.00064 2.05783 R13 2.04995 -0.00032 -0.00105 -0.00140 -0.00245 2.04750 R14 4.53109 0.00038 0.00000 0.00000 0.00000 4.53109 R15 2.04984 0.00000 0.00129 0.00096 0.00225 2.05209 R16 2.05044 -0.00039 -0.00100 -0.00162 -0.00262 2.04782 R17 4.50210 0.00072 0.00000 0.00000 0.00000 4.50210 R18 2.05059 -0.00003 0.00136 0.00081 0.00217 2.05276 R19 2.68687 0.00222 0.00090 0.00124 0.00214 2.68901 R20 2.69143 0.00214 0.00105 0.00112 0.00217 2.69360 A1 2.05441 0.00058 0.00100 0.00123 0.00221 2.05662 A2 2.09508 0.00025 -0.00050 0.00019 -0.00036 2.09472 A3 2.11952 -0.00080 -0.00033 -0.00175 -0.00203 2.11749 A4 2.05480 0.00058 0.00087 0.00139 0.00224 2.05704 A5 2.09464 0.00020 -0.00057 0.00002 -0.00060 2.09403 A6 2.11940 -0.00076 -0.00013 -0.00174 -0.00181 2.11758 A7 2.12686 -0.00123 -0.00048 -0.00386 -0.00437 2.12249 A8 2.04694 0.00007 -0.00108 -0.00091 -0.00197 2.04497 A9 2.10914 0.00116 0.00157 0.00481 0.00639 2.11553 A10 2.10092 0.00067 -0.00028 0.00278 0.00249 2.10341 A11 2.11949 -0.00006 0.00122 0.00144 0.00266 2.12216 A12 2.06275 -0.00062 -0.00092 -0.00422 -0.00514 2.05761 A13 2.10098 0.00066 -0.00029 0.00274 0.00244 2.10342 A14 2.06269 -0.00061 -0.00090 -0.00423 -0.00513 2.05757 A15 2.11949 -0.00005 0.00120 0.00149 0.00269 2.12218 A16 2.12697 -0.00125 -0.00048 -0.00387 -0.00438 2.12260 A17 2.04667 0.00010 -0.00108 -0.00083 -0.00189 2.04478 A18 2.10930 0.00115 0.00157 0.00474 0.00632 2.11562 A19 2.11445 0.00013 0.00126 0.00050 0.00179 2.11624 A20 1.58639 0.00001 -0.00357 -0.00476 -0.00838 1.57801 A21 2.17768 -0.00034 0.00207 -0.00427 -0.00233 2.17534 A22 1.99322 -0.00029 0.00694 0.00278 0.00973 2.00295 A23 1.94285 0.00043 -0.00234 0.00550 0.00322 1.94607 A24 1.43648 -0.00050 -0.00560 -0.00376 -0.00933 1.42714 A25 2.11410 0.00008 0.00139 0.00018 0.00161 2.11571 A26 1.59211 0.00000 -0.00383 -0.00451 -0.00839 1.58372 A27 2.17655 -0.00033 0.00205 -0.00461 -0.00269 2.17386 A28 1.98498 -0.00021 0.00660 0.00298 0.00959 1.99458 A29 1.94220 0.00045 -0.00225 0.00564 0.00342 1.94563 A30 1.44449 -0.00048 -0.00553 -0.00259 -0.00809 1.43639 A31 1.27062 -0.00035 -0.00146 -0.00007 -0.00159 1.26902 A32 2.00876 -0.00056 0.00268 -0.00605 -0.00338 2.00538 A33 1.85974 -0.00026 -0.00255 -0.00216 -0.00471 1.85503 A34 2.00436 -0.00057 0.00249 -0.00634 -0.00385 2.00051 A35 1.85579 -0.00018 -0.00254 -0.00166 -0.00419 1.85160 A36 2.23019 0.00116 0.00035 0.01065 0.01101 2.24120 D1 -0.00006 0.00002 0.00019 0.00044 0.00063 0.00057 D2 2.96293 0.00011 0.00116 -0.00180 -0.00063 2.96230 D3 -2.96412 -0.00007 -0.00080 0.00268 0.00188 -2.96225 D4 -0.00113 0.00002 0.00017 0.00045 0.00061 -0.00052 D5 0.04054 -0.00031 -0.00458 -0.00633 -0.01090 0.02964 D6 -3.12454 -0.00008 -0.00390 -0.00423 -0.00814 -3.13268 D7 3.00197 -0.00011 -0.00358 -0.00839 -0.01198 2.99000 D8 -0.16311 0.00012 -0.00290 -0.00630 -0.00921 -0.17232 D9 2.87924 -0.00019 0.01063 0.00374 0.01437 2.89361 D10 0.79805 0.00011 0.00422 0.00351 0.00773 0.80577 D11 -0.61993 0.00069 0.01370 0.01104 0.02475 -0.59519 D12 -0.07806 -0.00042 0.00946 0.00575 0.01521 -0.06285 D13 -2.15925 -0.00012 0.00305 0.00552 0.00857 -2.15068 D14 2.70595 0.00046 0.01253 0.01306 0.02559 2.73154 D15 -0.04051 0.00028 0.00430 0.00573 0.01003 -0.03048 D16 3.12471 0.00006 0.00365 0.00355 0.00721 3.13192 D17 -3.00083 0.00009 0.00337 0.00780 0.01117 -2.98966 D18 0.16439 -0.00013 0.00271 0.00563 0.00835 0.17274 D19 -2.87839 0.00016 -0.01033 -0.00464 -0.01496 -2.89335 D20 -0.80338 -0.00007 -0.00446 -0.00409 -0.00855 -0.81193 D21 0.62846 -0.00062 -0.01398 -0.01003 -0.02401 0.60445 D22 0.07785 0.00039 -0.00922 -0.00662 -0.01584 0.06201 D23 2.15287 0.00017 -0.00335 -0.00608 -0.00943 2.14344 D24 -2.69848 -0.00039 -0.01287 -0.01202 -0.02489 -2.72337 D25 0.04167 -0.00030 -0.00458 -0.00614 -0.01072 0.03095 D26 -3.10764 -0.00026 -0.00324 -0.00608 -0.00931 -3.11695 D27 -3.12438 -0.00009 -0.00394 -0.00398 -0.00790 -3.13229 D28 0.00949 -0.00005 -0.00259 -0.00391 -0.00650 0.00300 D29 -0.00014 0.00001 0.00006 0.00016 0.00022 0.00007 D30 3.13386 0.00004 0.00135 0.00027 0.00162 3.13547 D31 -3.13427 -0.00003 -0.00125 0.00007 -0.00117 -3.13544 D32 -0.00027 0.00000 0.00004 0.00019 0.00023 -0.00004 D33 -0.04150 0.00030 0.00460 0.00614 0.01074 -0.03076 D34 3.12442 0.00008 0.00393 0.00406 0.00798 3.13240 D35 3.10794 0.00026 0.00327 0.00605 0.00932 3.11726 D36 -0.00933 0.00005 0.00261 0.00396 0.00656 -0.00277 D37 -0.88246 0.00025 -0.00491 -0.00410 -0.00903 -0.89149 D38 1.03595 -0.00044 -0.00312 -0.01023 -0.01338 1.02256 D39 -2.66997 0.00046 -0.00248 -0.00285 -0.00536 -2.67533 D40 -3.06488 0.00019 -0.00668 -0.00293 -0.00960 -3.07448 D41 -1.14647 -0.00049 -0.00488 -0.00906 -0.01396 -1.16043 D42 1.43079 0.00040 -0.00424 -0.00168 -0.00593 1.42486 D43 1.29905 -0.00006 -0.00191 -0.00741 -0.00925 1.28980 D44 -3.06573 -0.00074 -0.00012 -0.01354 -0.01360 -3.07933 D45 -0.48846 0.00015 0.00053 -0.00616 -0.00558 -0.49404 D46 0.88206 -0.00018 0.00475 0.00465 0.00941 0.89147 D47 -1.04196 0.00049 0.00272 0.01040 0.01315 -1.02881 D48 2.67480 -0.00049 0.00231 0.00273 0.00506 2.67987 D49 3.06450 -0.00015 0.00644 0.00336 0.00980 3.07429 D50 1.14048 0.00051 0.00440 0.00912 0.01353 1.15401 D51 -1.42594 -0.00047 0.00400 0.00144 0.00545 -1.42050 D52 -1.29692 0.00013 0.00187 0.00851 0.01032 -1.28660 D53 3.06225 0.00080 -0.00016 0.01427 0.01406 3.07631 D54 0.49582 -0.00019 -0.00057 0.00659 0.00597 0.50180 Item Value Threshold Converged? Maximum Force 0.004466 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.083094 0.001800 NO RMS Displacement 0.014960 0.001200 NO Predicted change in Energy=-1.321052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563961 -0.731620 0.438719 2 6 0 0.563409 0.730352 0.438752 3 6 0 1.744104 1.411555 -0.075056 4 6 0 2.828760 0.723884 -0.508514 5 6 0 2.829675 -0.722641 -0.508249 6 6 0 1.745940 -1.411495 -0.074654 7 6 0 -0.591747 -1.418194 0.710638 8 6 0 -0.593771 1.415435 0.710295 9 1 0 1.727916 2.500405 -0.078391 10 1 0 3.720958 1.234414 -0.871839 11 1 0 3.722518 -1.232133 -0.871429 12 1 0 1.731098 -2.500347 -0.077469 13 1 0 -0.679905 -2.476928 0.497886 14 1 0 -0.682884 2.474206 0.497258 15 16 0 -1.811590 0.010511 -0.779323 16 8 0 -1.339462 0.019223 -2.121651 17 8 0 -3.159027 0.015720 -0.314421 18 1 0 -1.355134 1.085345 1.411265 19 1 0 -1.357678 -1.086705 1.405395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461972 0.000000 3 C 2.499980 1.456735 0.000000 4 C 2.853955 2.455436 1.355454 0.000000 5 C 2.455665 2.853762 2.433292 1.446525 0.000000 6 C 1.457003 2.499895 2.823051 2.433224 1.355363 7 C 1.371490 2.454498 3.752466 4.216005 3.698055 8 C 2.454372 1.371911 2.466263 3.698304 4.216183 9 H 3.473929 2.180963 1.088976 2.133751 3.433173 10 H 3.943283 3.455697 2.138737 1.090259 2.180974 11 H 3.455935 3.943081 3.396677 2.180943 1.090253 12 H 2.181068 3.473816 3.911924 3.433122 2.133702 13 H 2.144015 3.440344 4.617833 4.854767 4.050553 14 H 3.440257 2.144224 2.710543 4.050536 4.854785 15 S 2.770854 2.764507 3.886114 4.702668 4.706627 16 O 3.277541 3.268376 3.954177 4.524691 4.531570 17 O 3.871224 3.864518 5.103562 6.032641 6.037159 18 H 2.816049 2.180048 3.452657 4.617485 4.946309 19 H 2.180193 2.815434 4.249010 4.946467 4.618279 6 7 8 9 10 6 C 0.000000 7 C 2.466072 0.000000 8 C 3.752589 2.833630 0.000000 9 H 3.911944 4.621561 2.681308 0.000000 10 H 3.396622 5.304714 4.599218 2.490886 0.000000 11 H 2.138664 4.598961 5.304886 4.305716 2.466548 12 H 1.088956 2.681003 4.621573 5.000754 4.305695 13 H 2.710658 1.083490 3.899106 5.559095 5.917584 14 H 4.617894 3.899310 1.083661 2.478712 4.775493 15 S 3.895469 2.397749 2.382407 4.383946 5.667062 16 O 3.969490 3.262989 3.244285 4.442970 5.352249 17 O 5.114013 3.114126 3.096738 5.487402 7.009289 18 H 4.249567 2.709492 1.086274 3.704952 5.567899 19 H 3.453762 1.085920 2.706921 4.958817 6.030417 11 12 13 14 15 11 H 0.000000 12 H 2.490882 0.000000 13 H 4.775548 2.478814 0.000000 14 H 5.917586 5.559118 4.951135 0.000000 15 S 5.672654 4.398596 3.016509 2.995569 0.000000 16 O 5.362144 4.467130 3.678009 3.649209 1.422963 17 O 7.015914 5.504549 3.608210 3.582494 1.425393 18 H 6.030252 4.959672 3.738981 1.793394 2.482397 19 H 5.568973 3.706455 1.793228 3.736328 2.486546 16 17 18 19 16 O 0.000000 17 O 2.564548 0.000000 18 H 3.690305 2.715901 0.000000 19 H 3.696411 2.723594 2.172059 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 -0.658631 0.740419 0.648465 2 6 0 -0.652308 -0.721465 0.663140 3 6 0 -1.788637 -1.413126 0.069475 4 6 0 -2.840604 -0.734765 -0.450571 5 6 0 -2.847250 0.711675 -0.464823 6 6 0 -1.801649 1.409757 0.041544 7 6 0 0.470824 1.434996 0.999009 8 6 0 0.484060 -1.398464 1.027118 9 1 0 -1.767945 -2.501870 0.078232 10 1 0 -3.701156 -1.252956 -0.874354 11 1 0 -3.712485 1.213446 -0.898695 12 1 0 -1.790940 2.498588 0.028971 13 1 0 0.570440 2.492025 0.782867 14 1 0 0.593014 -2.458815 0.831911 15 16 0 1.804159 -0.002312 -0.381413 16 8 0 1.433625 -0.026207 -1.755079 17 8 0 3.113126 0.003285 0.182785 18 1 0 1.189643 -1.058051 1.779624 19 1 0 1.184038 1.113828 1.752268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804985 0.7017976 0.6576139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5494089115 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000575 -0.001788 -0.000004 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.394500339746E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0001 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 -0.003037314 -0.001328908 0.000162328 2 6 -0.002850558 0.001260233 0.000169161 3 6 0.002825568 0.000269527 -0.000364526 4 6 -0.000998575 0.002429194 0.000283888 5 6 -0.000974840 -0.002409585 0.000270657 6 6 0.002761357 -0.000289116 -0.000331698 7 6 0.003404508 -0.000763191 0.002268974 8 6 0.003393998 0.001022632 0.002462767 9 1 -0.000196888 0.000633517 -0.000005583 10 1 -0.000303336 -0.000194196 0.000049637 11 1 -0.000298987 0.000192614 0.000051249 12 1 -0.000192998 -0.000640258 -0.000001645 13 1 -0.000330129 -0.000121523 -0.000689682 14 1 -0.000312429 0.000128904 -0.000655395 15 16 -0.004087521 -0.000108992 -0.003183031 16 8 0.001244216 -0.000030874 -0.000310798 17 8 -0.000364147 -0.000052242 0.000699773 18 1 0.000162032 -0.000326692 -0.000422267 19 1 0.000156043 0.000328954 -0.000453809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004087521 RMS 0.001442414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513431 RMS 0.000605612 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 14 15 16 17 18 DE= -1.73D-04 DEPred=-1.32D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 4.4044D+00 2.6877D-01 Trust test= 1.31D+00 RLast= 8.96D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01015 0.01321 0.01491 0.01697 0.01768 Eigenvalues --- 0.02093 0.02100 0.02102 0.02134 0.02170 Eigenvalues --- 0.02224 0.02467 0.04290 0.04382 0.05037 Eigenvalues --- 0.05283 0.07019 0.07634 0.08488 0.08957 Eigenvalues --- 0.09585 0.13797 0.15020 0.15997 0.16000 Eigenvalues --- 0.16096 0.17738 0.20443 0.21604 0.21995 Eigenvalues --- 0.23837 0.31244 0.31383 0.32584 0.32601 Eigenvalues --- 0.32607 0.34465 0.34873 0.34968 0.34984 Eigenvalues --- 0.36268 0.41723 0.44543 0.46105 0.52148 Eigenvalues --- 0.56445 0.62895 0.90801 0.975231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-4.97107347D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45488 -0.45488 Iteration 1 RMS(Cart)= 0.00438101 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00001891 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76273 0.00183 0.00064 0.00124 0.00188 2.76461 R2 2.75334 0.00151 0.00240 0.00103 0.00343 2.75676 R3 2.59174 -0.00171 -0.00215 -0.00172 -0.00387 2.58787 R4 2.75283 0.00154 0.00235 0.00123 0.00358 2.75641 R5 2.59254 -0.00153 -0.00245 0.00000 -0.00246 2.59008 R6 2.56144 -0.00118 -0.00028 -0.00123 -0.00151 2.55993 R7 2.05787 0.00064 0.00030 0.00060 0.00090 2.05877 R8 2.73354 0.00218 0.00312 0.00128 0.00440 2.73794 R9 2.06029 -0.00036 0.00012 -0.00055 -0.00043 2.05986 R10 2.56126 -0.00114 -0.00026 -0.00124 -0.00150 2.55977 R11 2.06028 -0.00035 0.00011 -0.00055 -0.00044 2.05984 R12 2.05783 0.00064 0.00029 0.00060 0.00089 2.05872 R13 2.04750 0.00028 -0.00112 0.00066 -0.00045 2.04705 R14 4.53109 0.00220 0.00000 0.00000 0.00000 4.53109 R15 2.05209 -0.00030 0.00102 -0.00057 0.00046 2.05255 R16 2.04782 0.00028 -0.00119 0.00080 -0.00039 2.04743 R17 4.50210 0.00251 0.00000 0.00000 0.00000 4.50210 R18 2.05276 -0.00029 0.00099 -0.00045 0.00053 2.05330 R19 2.68901 0.00071 0.00098 -0.00008 0.00089 2.68990 R20 2.69360 0.00057 0.00099 -0.00039 0.00060 2.69421 A1 2.05662 -0.00001 0.00101 0.00036 0.00135 2.05798 A2 2.09472 0.00022 -0.00016 0.00092 0.00074 2.09546 A3 2.11749 -0.00019 -0.00092 -0.00037 -0.00127 2.11623 A4 2.05704 -0.00002 0.00102 0.00013 0.00113 2.05817 A5 2.09403 0.00014 -0.00027 0.00081 0.00052 2.09455 A6 2.11758 -0.00010 -0.00083 -0.00009 -0.00089 2.11669 A7 2.12249 -0.00047 -0.00199 -0.00090 -0.00291 2.11958 A8 2.04497 0.00006 -0.00090 -0.00034 -0.00123 2.04373 A9 2.11553 0.00041 0.00291 0.00129 0.00420 2.11974 A10 2.10341 0.00049 0.00113 0.00079 0.00190 2.10531 A11 2.12216 -0.00021 0.00121 0.00029 0.00150 2.12366 A12 2.05761 -0.00028 -0.00234 -0.00106 -0.00340 2.05421 A13 2.10342 0.00049 0.00111 0.00078 0.00188 2.10530 A14 2.05757 -0.00028 -0.00233 -0.00105 -0.00338 2.05419 A15 2.12218 -0.00021 0.00122 0.00028 0.00151 2.12369 A16 2.12260 -0.00047 -0.00199 -0.00095 -0.00297 2.11963 A17 2.04478 0.00006 -0.00086 -0.00034 -0.00119 2.04359 A18 2.11562 0.00041 0.00287 0.00133 0.00421 2.11983 A19 2.11624 0.00014 0.00081 -0.00021 0.00061 2.11685 A20 1.57801 0.00026 -0.00381 0.00308 -0.00075 1.57726 A21 2.17534 -0.00017 -0.00106 -0.00252 -0.00363 2.17172 A22 2.00295 -0.00050 0.00443 -0.00762 -0.00320 1.99975 A23 1.94607 0.00018 0.00146 0.00357 0.00504 1.95111 A24 1.42714 -0.00035 -0.00425 0.00081 -0.00344 1.42370 A25 2.11571 0.00016 0.00073 -0.00001 0.00073 2.11644 A26 1.58372 0.00019 -0.00382 0.00279 -0.00104 1.58268 A27 2.17386 -0.00019 -0.00122 -0.00240 -0.00367 2.17020 A28 1.99458 -0.00042 0.00436 -0.00745 -0.00309 1.99149 A29 1.94563 0.00018 0.00156 0.00332 0.00488 1.95051 A30 1.43639 -0.00033 -0.00368 0.00089 -0.00280 1.43359 A31 1.26902 -0.00049 -0.00072 0.00117 0.00042 1.26945 A32 2.00538 -0.00043 -0.00154 -0.00669 -0.00825 1.99713 A33 1.85503 0.00006 -0.00214 0.00106 -0.00108 1.85395 A34 2.00051 -0.00041 -0.00175 -0.00646 -0.00823 1.99228 A35 1.85160 0.00010 -0.00190 0.00181 -0.00009 1.85151 A36 2.24120 0.00062 0.00501 0.00644 0.01147 2.25266 D1 0.00057 0.00001 0.00029 0.00034 0.00063 0.00120 D2 2.96230 0.00014 -0.00029 0.00550 0.00523 2.96753 D3 -2.96225 -0.00011 0.00085 -0.00527 -0.00442 -2.96667 D4 -0.00052 0.00002 0.00028 -0.00010 0.00018 -0.00034 D5 0.02964 -0.00018 -0.00496 -0.00416 -0.00912 0.02052 D6 -3.13268 -0.00002 -0.00370 -0.00210 -0.00581 -3.13848 D7 2.99000 -0.00002 -0.00545 0.00166 -0.00379 2.98621 D8 -0.17232 0.00014 -0.00419 0.00372 -0.00047 -0.17279 D9 2.89361 -0.00033 0.00654 -0.01076 -0.00422 2.88938 D10 0.80577 0.00005 0.00351 -0.00353 -0.00001 0.80577 D11 -0.59519 0.00027 0.01126 -0.00695 0.00430 -0.59088 D12 -0.06285 -0.00047 0.00692 -0.01665 -0.00973 -0.07258 D13 -2.15068 -0.00009 0.00390 -0.00942 -0.00551 -2.15619 D14 2.73154 0.00013 0.01164 -0.01284 -0.00120 2.73034 D15 -0.03048 0.00017 0.00456 0.00369 0.00825 -0.02224 D16 3.13192 0.00001 0.00328 0.00157 0.00486 3.13677 D17 -2.98966 0.00001 0.00508 -0.00165 0.00343 -2.98623 D18 0.17274 -0.00015 0.00380 -0.00376 0.00004 0.17278 D19 -2.89335 0.00033 -0.00680 0.01084 0.00404 -2.88931 D20 -0.81193 0.00000 -0.00389 0.00369 -0.00020 -0.81213 D21 0.60445 -0.00025 -0.01092 0.00693 -0.00399 0.60046 D22 0.06201 0.00047 -0.00720 0.01622 0.00901 0.07103 D23 2.14344 0.00014 -0.00429 0.00907 0.00477 2.14821 D24 -2.72337 -0.00011 -0.01132 0.01231 0.00099 -2.72238 D25 0.03095 -0.00017 -0.00488 -0.00399 -0.00887 0.02208 D26 -3.11695 -0.00015 -0.00424 -0.00222 -0.00646 -3.12341 D27 -3.13229 -0.00001 -0.00360 -0.00182 -0.00541 -3.13769 D28 0.00300 0.00001 -0.00295 -0.00005 -0.00299 0.00000 D29 0.00007 0.00000 0.00010 0.00009 0.00019 0.00026 D30 3.13547 0.00002 0.00074 0.00185 0.00258 3.13805 D31 -3.13544 -0.00002 -0.00053 -0.00162 -0.00215 -3.13759 D32 -0.00004 0.00000 0.00010 0.00014 0.00024 0.00020 D33 -0.03076 0.00017 0.00489 0.00404 0.00893 -0.02183 D34 3.13240 0.00001 0.00363 0.00192 0.00554 3.13794 D35 3.11726 0.00015 0.00424 0.00222 0.00646 3.12372 D36 -0.00277 -0.00001 0.00298 0.00009 0.00307 0.00030 D37 -0.89149 0.00032 -0.00411 0.00416 0.00004 -0.89145 D38 1.02256 -0.00025 -0.00609 -0.00149 -0.00758 1.01498 D39 -2.67533 0.00034 -0.00244 0.00222 -0.00024 -2.67557 D40 -3.07448 0.00018 -0.00437 0.00519 0.00083 -3.07366 D41 -1.16043 -0.00039 -0.00635 -0.00046 -0.00680 -1.16723 D42 1.42486 0.00019 -0.00270 0.00325 0.00055 1.42541 D43 1.28980 0.00013 -0.00421 0.00101 -0.00319 1.28662 D44 -3.07933 -0.00044 -0.00619 -0.00465 -0.01081 -3.09014 D45 -0.49404 0.00015 -0.00254 -0.00094 -0.00347 -0.49750 D46 0.89147 -0.00032 0.00428 -0.00453 -0.00024 0.89123 D47 -1.02881 0.00027 0.00598 0.00141 0.00739 -1.02141 D48 2.67987 -0.00039 0.00230 -0.00360 -0.00128 2.67859 D49 3.07429 -0.00017 0.00446 -0.00546 -0.00100 3.07329 D50 1.15401 0.00042 0.00616 0.00048 0.00663 1.16064 D51 -1.42050 -0.00024 0.00248 -0.00453 -0.00205 -1.42254 D52 -1.28660 -0.00012 0.00470 -0.00160 0.00309 -1.28351 D53 3.07631 0.00047 0.00640 0.00435 0.01072 3.08703 D54 0.50180 -0.00019 0.00272 -0.00066 0.00205 0.50384 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.025026 0.001800 NO RMS Displacement 0.004387 0.001200 NO Predicted change in Energy=-5.706240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562095 -0.732028 0.437097 2 6 0 0.561649 0.730940 0.437288 3 6 0 1.744917 1.414457 -0.072884 4 6 0 2.825549 0.724862 -0.510815 5 6 0 2.826472 -0.723993 -0.510183 6 6 0 1.746666 -1.414525 -0.071957 7 6 0 -0.591143 -1.418400 0.709695 8 6 0 -0.593692 1.416040 0.710050 9 1 0 1.728294 2.503780 -0.070807 10 1 0 3.718194 1.231923 -0.877211 11 1 0 3.719835 -1.230209 -0.875956 12 1 0 1.731408 -2.503840 -0.068680 13 1 0 -0.680789 -2.476054 0.493450 14 1 0 -0.684476 2.473849 0.494014 15 16 0 -1.812053 0.010846 -0.778871 16 8 0 -1.326218 0.019928 -2.116800 17 8 0 -3.159167 0.014540 -0.312043 18 1 0 -1.354043 1.081305 1.410354 19 1 0 -1.356355 -1.082436 1.403470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462968 0.000000 3 C 2.503306 1.458627 0.000000 4 C 2.853821 2.454421 1.354655 0.000000 5 C 2.454548 2.853761 2.435972 1.448855 0.000000 6 C 1.458817 2.503321 2.828983 2.435891 1.354570 7 C 1.369443 2.454139 3.754288 4.213906 3.694644 8 C 2.454494 1.370611 2.466187 3.695869 4.215000 9 H 3.476843 2.182243 1.089452 2.135913 3.437668 10 H 3.942775 3.455817 2.138711 1.090033 2.180707 11 H 3.455954 3.942697 3.396982 2.180683 1.090020 12 H 2.182298 3.476801 3.918323 3.437608 2.135872 13 H 2.142327 3.439712 4.619616 4.852713 4.046959 14 H 3.440178 2.143310 2.710283 4.048322 4.854004 15 S 2.768938 2.762614 3.888518 4.699896 4.704051 16 O 3.263978 3.254681 3.943878 4.507027 4.514363 17 O 3.868638 3.862537 5.105585 6.029999 6.034282 18 H 2.811936 2.177036 3.451744 4.613776 4.942091 19 H 2.176491 2.810797 4.246408 4.941573 4.613740 6 7 8 9 10 6 C 0.000000 7 C 2.465024 0.000000 8 C 3.755118 2.834442 0.000000 9 H 3.918349 4.623037 2.680398 0.000000 10 H 3.396917 5.302157 4.598441 2.495518 0.000000 11 H 2.138641 4.597199 5.303260 4.307804 2.462133 12 H 1.089427 2.679233 4.623632 5.007622 4.307780 13 H 2.709071 1.083250 3.899089 5.560649 5.914293 14 H 4.620630 3.899337 1.083454 2.478181 4.775578 15 S 3.898190 2.397749 2.382407 4.387497 5.664303 16 O 3.960007 3.255488 3.236790 4.436853 5.334006 17 O 5.115375 3.113200 3.096860 5.490153 7.007106 18 H 4.247447 2.705820 1.086557 3.703792 5.566258 19 H 3.451943 1.086161 2.702753 4.954745 6.025680 11 12 13 14 15 11 H 0.000000 12 H 2.495531 0.000000 13 H 4.774191 2.476985 0.000000 14 H 5.915642 5.561520 4.949904 0.000000 15 S 5.670223 4.402741 3.013840 2.993000 0.000000 16 O 5.344642 4.462429 3.668775 3.640043 1.423436 17 O 7.013421 5.506286 3.604751 3.580785 1.425713 18 H 6.026155 4.955887 3.734807 1.796434 2.479589 19 H 5.566447 3.704308 1.796301 3.731715 2.483051 16 17 18 19 16 O 0.000000 17 O 2.572329 0.000000 18 H 3.683491 2.713505 0.000000 19 H 3.688959 2.719646 2.163753 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 -0.655368 0.740930 0.647218 2 6 0 -0.649126 -0.721947 0.662259 3 6 0 -1.788950 -1.415996 0.073455 4 6 0 -2.837183 -0.735824 -0.449673 5 6 0 -2.843905 0.712947 -0.463785 6 6 0 -1.801999 1.412819 0.045597 7 6 0 0.471966 1.435362 0.996868 8 6 0 0.485741 -1.398895 1.026118 9 1 0 -1.768198 -2.505157 0.087781 10 1 0 -3.698447 -1.250649 -0.875526 11 1 0 -3.709956 1.211341 -0.899333 12 1 0 -1.791350 2.502174 0.038953 13 1 0 0.573070 2.491254 0.777095 14 1 0 0.596367 -2.458332 0.828063 15 16 0 1.804702 -0.002655 -0.383392 16 8 0 1.418608 -0.027146 -1.753247 17 8 0 3.113844 0.004569 0.181190 18 1 0 1.191200 -1.053731 1.776982 19 1 0 1.185418 1.109825 1.748372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9799467 0.7030576 0.6582896 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6200588951 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 -0.000620 -0.000010 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.387325420627E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0001 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 -0.000626829 -0.000791580 0.000045671 2 6 -0.001031260 0.001167672 0.000141289 3 6 0.001490714 -0.000543018 -0.000389512 4 6 -0.000647553 0.001159856 0.000251418 5 6 -0.000624747 -0.001147213 0.000244410 6 6 0.001574790 0.000532472 -0.000427577 7 6 0.002150070 -0.001270486 0.002683747 8 6 0.002828079 0.001159291 0.002729002 9 1 -0.000023500 0.000222698 -0.000092280 10 1 -0.000239330 -0.000035372 0.000096149 11 1 -0.000231583 0.000034093 0.000095358 12 1 -0.000017480 -0.000234232 -0.000095994 13 1 -0.000428158 -0.000279494 -0.000367089 14 1 -0.000364931 0.000224195 -0.000353640 15 16 -0.004364193 -0.000115961 -0.003966274 16 8 0.000274914 -0.000026323 0.000344457 17 8 0.000330815 -0.000034314 -0.000083301 18 1 0.000005990 0.000075595 -0.000434338 19 1 -0.000055808 -0.000097882 -0.000421495 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364193 RMS 0.001179905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173910 RMS 0.000490731 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 14 15 16 17 18 19 DE= -7.17D-05 DEPred=-5.71D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 4.4044D+00 1.3254D-01 Trust test= 1.26D+00 RLast= 4.42D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01038 0.01337 0.01491 0.01695 0.01821 Eigenvalues --- 0.02093 0.02100 0.02102 0.02134 0.02190 Eigenvalues --- 0.02232 0.02468 0.04036 0.04287 0.05048 Eigenvalues --- 0.05272 0.06567 0.08148 0.08499 0.08892 Eigenvalues --- 0.08960 0.14016 0.15177 0.15998 0.16000 Eigenvalues --- 0.16085 0.17829 0.20472 0.21997 0.22285 Eigenvalues --- 0.23884 0.31212 0.31797 0.32600 0.32604 Eigenvalues --- 0.32846 0.34463 0.34873 0.34983 0.34993 Eigenvalues --- 0.36011 0.41749 0.42076 0.46107 0.47073 Eigenvalues --- 0.55915 0.64227 0.93810 0.975151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.37012120D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42713 -0.51029 0.08317 Iteration 1 RMS(Cart)= 0.00197433 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76461 0.00115 0.00069 0.00171 0.00240 2.76700 R2 2.75676 0.00070 0.00102 0.00072 0.00174 2.75851 R3 2.58787 0.00018 -0.00126 0.00019 -0.00107 2.58680 R4 2.75641 0.00059 0.00110 0.00036 0.00146 2.75786 R5 2.59008 -0.00045 -0.00060 -0.00270 -0.00330 2.58677 R6 2.55993 -0.00105 -0.00059 -0.00132 -0.00192 2.55801 R7 2.05877 0.00022 0.00033 0.00026 0.00059 2.05936 R8 2.73794 0.00067 0.00131 0.00046 0.00178 2.73972 R9 2.05986 -0.00024 -0.00020 -0.00038 -0.00058 2.05928 R10 2.55977 -0.00102 -0.00059 -0.00126 -0.00185 2.55792 R11 2.05984 -0.00024 -0.00021 -0.00036 -0.00057 2.05927 R12 2.05872 0.00023 0.00033 0.00030 0.00062 2.05934 R13 2.04705 0.00038 0.00001 0.00077 0.00078 2.04783 R14 4.53109 0.00286 0.00000 0.00000 0.00000 4.53109 R15 2.05255 -0.00026 0.00001 -0.00035 -0.00034 2.05221 R16 2.04743 0.00032 0.00005 0.00052 0.00057 2.04800 R17 4.50210 0.00317 0.00000 0.00000 0.00000 4.50210 R18 2.05330 -0.00031 0.00005 -0.00055 -0.00050 2.05280 R19 2.68990 -0.00023 0.00020 -0.00038 -0.00017 2.68973 R20 2.69421 -0.00034 0.00008 -0.00045 -0.00037 2.69383 A1 2.05798 -0.00028 0.00039 -0.00091 -0.00052 2.05746 A2 2.09546 0.00008 0.00035 -0.00028 0.00007 2.09553 A3 2.11623 0.00021 -0.00037 0.00086 0.00048 2.11671 A4 2.05817 -0.00025 0.00030 -0.00051 -0.00021 2.05796 A5 2.09455 0.00014 0.00027 -0.00026 0.00001 2.09456 A6 2.11669 0.00011 -0.00023 0.00050 0.00027 2.11696 A7 2.11958 0.00009 -0.00088 0.00074 -0.00014 2.11944 A8 2.04373 -0.00003 -0.00036 -0.00043 -0.00079 2.04294 A9 2.11974 -0.00006 0.00126 -0.00031 0.00095 2.12069 A10 2.10531 0.00019 0.00061 -0.00010 0.00051 2.10582 A11 2.12366 -0.00019 0.00042 -0.00025 0.00018 2.12384 A12 2.05421 -0.00001 -0.00102 0.00034 -0.00068 2.05353 A13 2.10530 0.00018 0.00060 -0.00008 0.00051 2.10581 A14 2.05419 0.00000 -0.00102 0.00031 -0.00070 2.05349 A15 2.12369 -0.00018 0.00042 -0.00023 0.00019 2.12388 A16 2.11963 0.00007 -0.00090 0.00080 -0.00011 2.11952 A17 2.04359 -0.00001 -0.00035 -0.00040 -0.00075 2.04284 A18 2.11983 -0.00006 0.00127 -0.00040 0.00087 2.12070 A19 2.11685 0.00017 0.00011 0.00111 0.00121 2.11806 A20 1.57726 0.00025 0.00038 0.00060 0.00098 1.57824 A21 2.17172 0.00000 -0.00135 0.00211 0.00076 2.17247 A22 1.99975 -0.00045 -0.00217 -0.00226 -0.00444 1.99532 A23 1.95111 -0.00007 0.00189 -0.00150 0.00037 1.95147 A24 1.42370 -0.00019 -0.00069 -0.00367 -0.00437 1.41934 A25 2.11644 0.00008 0.00018 0.00070 0.00087 2.11731 A26 1.58268 0.00031 0.00025 0.00117 0.00143 1.58411 A27 2.17020 0.00004 -0.00134 0.00176 0.00043 2.17062 A28 1.99149 -0.00040 -0.00212 -0.00204 -0.00416 1.98733 A29 1.95051 -0.00003 0.00180 -0.00105 0.00073 1.95125 A30 1.43359 -0.00025 -0.00052 -0.00346 -0.00398 1.42961 A31 1.26945 -0.00057 0.00031 -0.00021 0.00010 1.26955 A32 1.99713 -0.00013 -0.00324 -0.00104 -0.00430 1.99283 A33 1.85395 0.00022 -0.00007 0.00024 0.00016 1.85411 A34 1.99228 -0.00017 -0.00320 -0.00079 -0.00400 1.98828 A35 1.85151 0.00030 0.00031 0.00071 0.00102 1.85253 A36 2.25266 0.00007 0.00398 0.00069 0.00468 2.25734 D1 0.00120 0.00001 0.00021 -0.00014 0.00008 0.00127 D2 2.96753 0.00007 0.00228 -0.00181 0.00048 2.96801 D3 -2.96667 -0.00005 -0.00205 0.00188 -0.00016 -2.96683 D4 -0.00034 0.00000 0.00002 0.00022 0.00024 -0.00010 D5 0.02052 -0.00003 -0.00299 0.00185 -0.00114 0.01938 D6 -3.13848 0.00002 -0.00180 0.00171 -0.00009 -3.13858 D7 2.98621 0.00002 -0.00062 -0.00032 -0.00094 2.98527 D8 -0.17279 0.00008 0.00056 -0.00046 0.00010 -0.17269 D9 2.88938 -0.00021 -0.00300 -0.00252 -0.00552 2.88386 D10 0.80577 0.00011 -0.00065 -0.00056 -0.00121 0.80456 D11 -0.59088 0.00017 -0.00022 0.00373 0.00352 -0.58737 D12 -0.07258 -0.00023 -0.00542 -0.00024 -0.00566 -0.07824 D13 -2.15619 0.00009 -0.00307 0.00171 -0.00135 -2.15754 D14 2.73034 0.00016 -0.00264 0.00601 0.00337 2.73371 D15 -0.02224 0.00001 0.00269 -0.00163 0.00106 -0.02118 D16 3.13677 -0.00003 0.00148 -0.00151 -0.00004 3.13674 D17 -2.98623 -0.00005 0.00054 0.00014 0.00068 -2.98555 D18 0.17278 -0.00009 -0.00068 0.00026 -0.00042 0.17236 D19 -2.88931 0.00020 0.00297 0.00172 0.00469 -2.88462 D20 -0.81213 -0.00004 0.00062 0.00029 0.00091 -0.81122 D21 0.60046 -0.00014 0.00029 -0.00327 -0.00298 0.59748 D22 0.07103 0.00023 0.00517 -0.00011 0.00506 0.07609 D23 2.14821 -0.00002 0.00282 -0.00154 0.00128 2.14949 D24 -2.72238 -0.00012 0.00249 -0.00510 -0.00261 -2.72499 D25 0.02208 -0.00002 -0.00290 0.00175 -0.00115 0.02092 D26 -3.12341 -0.00002 -0.00198 0.00096 -0.00102 -3.12443 D27 -3.13769 0.00003 -0.00165 0.00163 -0.00003 -3.13772 D28 0.00000 0.00002 -0.00074 0.00084 0.00011 0.00011 D29 0.00026 0.00001 0.00006 0.00001 0.00008 0.00034 D30 3.13805 0.00000 0.00097 -0.00074 0.00022 3.13828 D31 -3.13759 0.00001 -0.00082 0.00077 -0.00005 -3.13764 D32 0.00020 0.00000 0.00008 0.00001 0.00010 0.00030 D33 -0.02183 0.00001 0.00292 -0.00184 0.00108 -0.02075 D34 3.13794 -0.00004 0.00170 -0.00169 0.00001 3.13795 D35 3.12372 0.00002 0.00198 -0.00106 0.00093 3.12465 D36 0.00030 -0.00003 0.00077 -0.00091 -0.00015 0.00016 D37 -0.89145 0.00031 0.00077 0.00078 0.00155 -0.88990 D38 1.01498 -0.00008 -0.00212 0.00000 -0.00212 1.01286 D39 -2.67557 0.00017 0.00034 0.00012 0.00047 -2.67510 D40 -3.07366 0.00012 0.00115 -0.00009 0.00106 -3.07260 D41 -1.16723 -0.00027 -0.00174 -0.00087 -0.00260 -1.16983 D42 1.42541 -0.00002 0.00073 -0.00075 -0.00002 1.42539 D43 1.28662 0.00029 -0.00059 0.00317 0.00256 1.28918 D44 -3.09014 -0.00010 -0.00349 0.00238 -0.00110 -3.09124 D45 -0.49750 0.00015 -0.00102 0.00251 0.00148 -0.49602 D46 0.89123 -0.00018 -0.00088 -0.00003 -0.00092 0.89031 D47 -1.02141 0.00014 0.00206 0.00107 0.00312 -1.01829 D48 2.67859 -0.00015 -0.00097 -0.00001 -0.00098 2.67761 D49 3.07329 -0.00005 -0.00124 0.00075 -0.00050 3.07279 D50 1.16064 0.00028 0.00171 0.00184 0.00354 1.16418 D51 -1.42254 -0.00002 -0.00133 0.00077 -0.00056 -1.42310 D52 -1.28351 -0.00020 0.00046 -0.00191 -0.00144 -1.28496 D53 3.08703 0.00013 0.00341 -0.00081 0.00260 3.08962 D54 0.50384 -0.00017 0.00038 -0.00189 -0.00150 0.50234 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.007868 0.001800 NO RMS Displacement 0.001975 0.001200 NO Predicted change in Energy=-1.544699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562078 -0.732602 0.437503 2 6 0 0.561697 0.731633 0.437568 3 6 0 1.745957 1.415139 -0.072519 4 6 0 2.825226 0.725536 -0.510663 5 6 0 2.826296 -0.724259 -0.509892 6 6 0 1.747934 -1.414958 -0.071393 7 6 0 -0.590734 -1.418696 0.709766 8 6 0 -0.592132 1.415943 0.709931 9 1 0 1.728783 2.504768 -0.070327 10 1 0 3.717684 1.231848 -0.877629 11 1 0 3.719624 -1.229603 -0.876061 12 1 0 1.732426 -2.504597 -0.067847 13 1 0 -0.683335 -2.475646 0.489295 14 1 0 -0.685266 2.473075 0.490114 15 16 0 -1.813848 0.011042 -0.776517 16 8 0 -1.323313 0.019493 -2.112636 17 8 0 -3.160246 0.014325 -0.308229 18 1 0 -1.353801 1.080462 1.408032 19 1 0 -1.357887 -1.081916 1.400715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464236 0.000000 3 C 2.504892 1.459397 0.000000 4 C 2.854299 2.454127 1.353641 0.000000 5 C 2.454447 2.854069 2.436278 1.449795 0.000000 6 C 1.459740 2.504806 2.830098 2.436232 1.353591 7 C 1.368878 2.454813 3.755358 4.213782 3.694036 8 C 2.454112 1.368862 2.465541 3.693893 4.213559 9 H 3.478457 2.182671 1.089767 2.135825 3.438657 10 H 3.942904 3.455461 2.137640 1.089724 2.180861 11 H 3.455800 3.942660 3.396425 2.180833 1.089719 12 H 2.182902 3.478396 3.919763 3.438613 2.135781 13 H 2.142881 3.440846 4.621180 4.853605 4.047622 14 H 3.440203 2.142498 2.710467 4.047098 4.853248 15 S 2.769815 2.763416 3.890927 4.701296 4.705602 16 O 3.259380 3.250223 3.940854 4.502798 4.510123 17 O 3.869071 3.863108 5.107707 6.030976 6.035301 18 H 2.810644 2.175457 3.451455 4.612117 4.940511 19 H 2.176250 2.810946 4.247300 4.941526 4.613645 6 7 8 9 10 6 C 0.000000 7 C 2.465683 0.000000 8 C 3.755047 2.834639 0.000000 9 H 3.919773 4.624097 2.679737 0.000000 10 H 3.396397 5.301667 4.596603 2.495554 0.000000 11 H 2.137617 4.596714 5.301465 4.307921 2.461452 12 H 1.089756 2.679726 4.623759 5.009367 4.307902 13 H 2.711181 1.083663 3.898905 5.562016 5.914640 14 H 4.620882 3.899111 1.083753 2.478454 4.774656 15 S 3.900893 2.397749 2.382407 4.389489 5.665548 16 O 3.956878 3.251310 3.232891 4.434289 5.329794 17 O 5.117536 3.113239 3.097804 5.491950 7.008032 18 H 4.246949 2.704743 1.086292 3.703582 5.564811 19 H 3.453135 1.085981 2.702381 4.955381 6.025428 11 12 13 14 15 11 H 0.000000 12 H 2.495551 0.000000 13 H 4.775235 2.479344 0.000000 14 H 5.914331 5.561814 4.948721 0.000000 15 S 5.671721 4.405305 3.010641 2.989926 0.000000 16 O 5.340466 4.459791 3.661330 3.633384 1.423345 17 O 7.014442 5.508266 3.601540 3.578872 1.425515 18 H 6.024377 4.955367 3.733564 1.796909 2.475390 19 H 5.566564 3.705500 1.796716 3.730895 2.478467 16 17 18 19 16 O 0.000000 17 O 2.574924 0.000000 18 H 3.677185 2.710248 0.000000 19 H 3.682110 2.714909 2.162394 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 -0.654638 0.741648 0.646919 2 6 0 -0.648640 -0.722499 0.661963 3 6 0 -1.790013 -1.416431 0.074113 4 6 0 -2.837180 -0.736144 -0.448373 5 6 0 -2.843871 0.713567 -0.462486 6 6 0 -1.802935 1.413499 0.046195 7 6 0 0.472664 1.435669 0.995275 8 6 0 0.484932 -1.398794 1.024485 9 1 0 -1.768860 -2.505895 0.088675 10 1 0 -3.698621 -1.250141 -0.874079 11 1 0 -3.710122 1.211170 -0.897789 12 1 0 -1.791910 2.503180 0.039733 13 1 0 0.577002 2.490796 0.771340 14 1 0 0.597873 -2.457614 0.822829 15 16 0 1.806163 -0.003112 -0.383452 16 8 0 1.414184 -0.027039 -1.751549 17 8 0 3.114921 0.004400 0.181516 18 1 0 1.192492 -1.052935 1.772664 19 1 0 1.188796 1.109261 1.743584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9813266 0.7031523 0.6580799 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6437731262 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000184 0.000060 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.385288004372E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0001 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 -0.000112983 -0.000442417 -0.000015955 2 6 0.000358878 0.000028644 -0.000108552 3 6 0.000482622 -0.000259140 -0.000115542 4 6 -0.000037311 0.000352756 0.000022606 5 6 -0.000057348 -0.000350189 0.000031779 6 6 0.000387954 0.000273570 -0.000070191 7 6 0.002012978 -0.001595380 0.002434719 8 6 0.001694994 0.002128863 0.002845120 9 1 0.000006220 0.000074378 -0.000073783 10 1 -0.000063626 0.000016572 0.000039301 11 1 -0.000064292 -0.000019006 0.000038843 12 1 -0.000003649 -0.000070471 -0.000073302 13 1 -0.000222191 -0.000127374 -0.000104206 14 1 -0.000269309 0.000194260 -0.000109781 15 16 -0.004339106 -0.000154035 -0.004521226 16 8 -0.000009817 -0.000018441 0.000352981 17 8 0.000325316 -0.000020833 -0.000239107 18 1 -0.000083803 0.000158821 -0.000164852 19 1 -0.000005527 -0.000170579 -0.000168855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004521226 RMS 0.001101057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618695 RMS 0.000501257 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -2.04D-05 DEPred=-1.54D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 4.4044D+00 6.0142D-02 Trust test= 1.32D+00 RLast= 2.00D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01046 0.01297 0.01492 0.01694 0.01850 Eigenvalues --- 0.02093 0.02100 0.02102 0.02134 0.02202 Eigenvalues --- 0.02220 0.02470 0.03672 0.04288 0.05058 Eigenvalues --- 0.05276 0.05830 0.07822 0.08465 0.08511 Eigenvalues --- 0.08953 0.13962 0.15072 0.15998 0.16000 Eigenvalues --- 0.16043 0.17379 0.20563 0.21997 0.22020 Eigenvalues --- 0.23909 0.31518 0.32166 0.32547 0.32601 Eigenvalues --- 0.33077 0.34385 0.34873 0.34921 0.34984 Eigenvalues --- 0.35391 0.41718 0.43936 0.45980 0.46337 Eigenvalues --- 0.57150 0.64305 0.93373 0.975141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-4.69188737D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29733 -0.16626 -0.29803 0.16696 Iteration 1 RMS(Cart)= 0.00231477 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76700 0.00061 0.00072 0.00036 0.00109 2.76809 R2 2.75851 0.00024 0.00009 0.00045 0.00054 2.75905 R3 2.58680 0.00028 -0.00004 -0.00086 -0.00089 2.58591 R4 2.75786 0.00035 0.00004 0.00076 0.00080 2.75866 R5 2.58677 0.00093 -0.00040 0.00172 0.00132 2.58810 R6 2.55801 -0.00020 -0.00066 0.00010 -0.00056 2.55745 R7 2.05936 0.00007 0.00019 0.00020 0.00039 2.05975 R8 2.73972 0.00019 -0.00004 0.00090 0.00086 2.74057 R9 2.05928 -0.00006 -0.00027 -0.00002 -0.00029 2.05899 R10 2.55792 -0.00021 -0.00065 0.00005 -0.00060 2.55732 R11 2.05927 -0.00006 -0.00027 -0.00002 -0.00029 2.05898 R12 2.05934 0.00007 0.00019 0.00019 0.00038 2.05972 R13 2.04783 0.00016 0.00058 0.00013 0.00071 2.04853 R14 4.53109 0.00332 0.00000 0.00000 0.00000 4.53109 R15 2.05221 -0.00016 -0.00042 -0.00035 -0.00077 2.05144 R16 2.04800 0.00023 0.00055 0.00036 0.00092 2.04891 R17 4.50210 0.00362 0.00000 0.00000 0.00000 4.50210 R18 2.05280 -0.00010 -0.00044 -0.00014 -0.00058 2.05221 R19 2.68973 -0.00033 -0.00029 -0.00021 -0.00050 2.68923 R20 2.69383 -0.00039 -0.00040 -0.00025 -0.00065 2.69319 A1 2.05746 -0.00017 -0.00035 0.00008 -0.00026 2.05719 A2 2.09553 0.00020 0.00018 -0.00079 -0.00061 2.09492 A3 2.11671 -0.00002 0.00032 0.00070 0.00101 2.11772 A4 2.05796 -0.00019 -0.00029 -0.00022 -0.00051 2.05745 A5 2.09456 0.00008 0.00017 -0.00083 -0.00066 2.09390 A6 2.11696 0.00012 0.00027 0.00100 0.00125 2.11821 A7 2.11944 0.00017 0.00030 0.00017 0.00048 2.11992 A8 2.04294 -0.00005 -0.00007 -0.00033 -0.00040 2.04254 A9 2.12069 -0.00012 -0.00023 0.00017 -0.00007 2.12062 A10 2.10582 0.00000 -0.00001 -0.00010 -0.00011 2.10571 A11 2.12384 -0.00005 -0.00020 0.00015 -0.00005 2.12379 A12 2.05353 0.00005 0.00021 -0.00005 0.00015 2.05368 A13 2.10581 0.00001 -0.00001 -0.00008 -0.00009 2.10572 A14 2.05349 0.00005 0.00020 -0.00004 0.00016 2.05365 A15 2.12388 -0.00006 -0.00020 0.00012 -0.00007 2.12381 A16 2.11952 0.00019 0.00031 0.00013 0.00044 2.11997 A17 2.04284 -0.00007 -0.00006 -0.00037 -0.00044 2.04239 A18 2.12070 -0.00012 -0.00024 0.00026 0.00001 2.12071 A19 2.11806 0.00004 0.00014 0.00020 0.00033 2.11839 A20 1.57824 0.00028 0.00159 0.00063 0.00223 1.58047 A21 2.17247 0.00007 0.00014 0.00098 0.00115 2.17362 A22 1.99532 -0.00032 -0.00336 -0.00081 -0.00417 1.99114 A23 1.95147 -0.00009 0.00023 -0.00087 -0.00065 1.95082 A24 1.41934 -0.00004 -0.00019 -0.00073 -0.00092 1.41842 A25 2.11731 0.00014 0.00008 0.00056 0.00064 2.11795 A26 1.58411 0.00011 0.00169 0.00015 0.00185 1.58596 A27 2.17062 0.00001 0.00009 0.00120 0.00132 2.17194 A28 1.98733 -0.00025 -0.00324 -0.00092 -0.00416 1.98317 A29 1.95125 -0.00011 0.00029 -0.00111 -0.00084 1.95041 A30 1.42961 -0.00002 -0.00020 -0.00117 -0.00136 1.42825 A31 1.26955 -0.00062 0.00035 -0.00078 -0.00042 1.26913 A32 1.99283 -0.00005 -0.00180 -0.00082 -0.00262 1.99022 A33 1.85411 0.00030 0.00069 0.00067 0.00136 1.85548 A34 1.98828 0.00001 -0.00163 -0.00053 -0.00216 1.98612 A35 1.85253 0.00027 0.00099 0.00099 0.00198 1.85452 A36 2.25734 -0.00012 0.00106 0.00011 0.00117 2.25850 D1 0.00127 0.00001 0.00000 0.00004 0.00004 0.00131 D2 2.96801 0.00008 0.00093 -0.00021 0.00072 2.96873 D3 -2.96683 -0.00005 -0.00094 -0.00001 -0.00095 -2.96778 D4 -0.00010 0.00002 -0.00001 -0.00026 -0.00027 -0.00036 D5 0.01938 -0.00001 0.00029 0.00071 0.00100 0.02038 D6 -3.13858 0.00001 0.00057 0.00122 0.00179 -3.13679 D7 2.98527 0.00007 0.00122 0.00061 0.00183 2.98710 D8 -0.17269 0.00009 0.00151 0.00111 0.00262 -0.17008 D9 2.88386 0.00000 -0.00459 0.00032 -0.00427 2.87959 D10 0.80456 0.00019 -0.00165 0.00080 -0.00085 0.80371 D11 -0.58737 0.00005 -0.00252 0.00136 -0.00115 -0.58852 D12 -0.07824 -0.00005 -0.00550 0.00034 -0.00515 -0.08340 D13 -2.15754 0.00014 -0.00255 0.00082 -0.00174 -2.15928 D14 2.73371 0.00000 -0.00343 0.00138 -0.00204 2.73167 D15 -0.02118 0.00000 -0.00028 -0.00079 -0.00106 -0.02224 D16 3.13674 -0.00001 -0.00058 -0.00124 -0.00182 3.13492 D17 -2.98555 -0.00007 -0.00121 -0.00034 -0.00155 -2.98711 D18 0.17236 -0.00008 -0.00151 -0.00079 -0.00230 0.17006 D19 -2.88462 0.00004 0.00442 0.00034 0.00476 -2.87987 D20 -0.81122 -0.00014 0.00167 -0.00049 0.00119 -0.81003 D21 0.59748 -0.00009 0.00260 -0.00192 0.00068 0.59816 D22 0.07609 0.00008 0.00533 -0.00006 0.00527 0.08136 D23 2.14949 -0.00009 0.00258 -0.00088 0.00171 2.15120 D24 -2.72499 -0.00004 0.00351 -0.00231 0.00120 -2.72380 D25 0.02092 0.00000 0.00028 0.00080 0.00108 0.02200 D26 -3.12443 0.00000 0.00040 0.00024 0.00065 -3.12378 D27 -3.13772 0.00001 0.00060 0.00126 0.00187 -3.13586 D28 0.00011 0.00002 0.00072 0.00071 0.00143 0.00154 D29 0.00034 0.00000 0.00001 -0.00002 -0.00001 0.00033 D30 3.13828 0.00000 0.00013 -0.00054 -0.00040 3.13787 D31 -3.13764 0.00000 -0.00010 0.00051 0.00040 -3.13724 D32 0.00030 0.00000 0.00002 -0.00001 0.00001 0.00031 D33 -0.02075 0.00000 -0.00030 -0.00074 -0.00104 -0.02179 D34 3.13795 -0.00001 -0.00060 -0.00126 -0.00186 3.13608 D35 3.12465 0.00000 -0.00043 -0.00020 -0.00064 3.12401 D36 0.00016 -0.00002 -0.00074 -0.00072 -0.00146 -0.00130 D37 -0.88990 0.00014 0.00197 -0.00132 0.00066 -0.88924 D38 1.01286 -0.00007 0.00061 -0.00205 -0.00143 1.01143 D39 -2.67510 0.00007 0.00100 -0.00203 -0.00102 -2.67612 D40 -3.07260 0.00005 0.00203 -0.00163 0.00040 -3.07219 D41 -1.16983 -0.00016 0.00066 -0.00236 -0.00169 -1.17152 D42 1.42539 -0.00002 0.00106 -0.00234 -0.00128 1.42411 D43 1.28918 0.00016 0.00189 -0.00036 0.00151 1.29069 D44 -3.09124 -0.00004 0.00053 -0.00109 -0.00058 -3.09182 D45 -0.49602 0.00009 0.00092 -0.00107 -0.00017 -0.49619 D46 0.89031 -0.00024 -0.00188 0.00065 -0.00123 0.88908 D47 -1.01829 0.00004 -0.00030 0.00175 0.00144 -1.01685 D48 2.67761 -0.00013 -0.00130 0.00094 -0.00037 2.67724 D49 3.07279 -0.00010 -0.00192 0.00107 -0.00085 3.07194 D50 1.16418 0.00019 -0.00034 0.00217 0.00182 1.16601 D51 -1.42310 0.00001 -0.00134 0.00136 0.00001 -1.42309 D52 -1.28496 -0.00024 -0.00175 -0.00064 -0.00237 -1.28733 D53 3.08962 0.00005 -0.00017 0.00046 0.00030 3.08992 D54 0.50234 -0.00012 -0.00118 -0.00035 -0.00151 0.50082 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.007837 0.001800 NO RMS Displacement 0.002314 0.001200 NO Predicted change in Energy=-5.293100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562665 -0.732822 0.436495 2 6 0 0.562383 0.731988 0.436765 3 6 0 1.747631 1.415031 -0.072860 4 6 0 2.827311 0.725562 -0.509278 5 6 0 2.828142 -0.724687 -0.508627 6 6 0 1.749171 -1.414980 -0.071969 7 6 0 -0.590091 -1.417919 0.709126 8 6 0 -0.592392 1.415907 0.709618 9 1 0 1.729936 2.504859 -0.072193 10 1 0 3.720084 1.231833 -0.875072 11 1 0 3.721621 -1.230232 -0.873695 12 1 0 1.732724 -2.504811 -0.070102 13 1 0 -0.685221 -2.474290 0.485148 14 1 0 -0.688377 2.472538 0.486257 15 16 0 -1.817727 0.011196 -0.774026 16 8 0 -1.326462 0.019446 -2.109594 17 8 0 -3.163551 0.013293 -0.305120 18 1 0 -1.354052 1.081349 1.407690 19 1 0 -1.356651 -1.082275 1.400649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464810 0.000000 3 C 2.505366 1.459821 0.000000 4 C 2.854818 2.454574 1.353342 0.000000 5 C 2.454731 2.854703 2.436347 1.450249 0.000000 6 C 1.460025 2.505344 2.830012 2.436297 1.353275 7 C 1.368405 2.454481 3.755270 4.213982 3.694294 8 C 2.454748 1.369561 2.467383 3.695490 4.215010 9 H 3.479060 2.182954 1.089971 2.135690 3.438967 10 H 3.943269 3.455696 2.137212 1.089569 2.181241 11 H 3.455867 3.943145 3.396379 2.181220 1.089567 12 H 2.183031 3.479006 3.919872 3.438939 2.135670 13 H 2.142965 3.440796 4.621359 4.854463 4.048755 14 H 3.441208 2.143913 2.713866 4.050071 4.855712 15 S 2.772218 2.765950 3.895403 4.707100 4.711269 16 O 3.258417 3.249522 3.942841 4.507044 4.514152 17 O 3.871869 3.866459 5.112585 6.036509 6.040399 18 H 2.812159 2.176574 3.453087 4.613583 4.942143 19 H 2.176117 2.811284 4.247863 4.941824 4.613642 6 7 8 9 10 6 C 0.000000 7 C 2.466225 0.000000 8 C 3.756024 2.833827 0.000000 9 H 3.919886 4.623977 2.681464 0.000000 10 H 3.396335 5.301742 4.598105 2.495174 0.000000 11 H 2.137160 4.596891 5.302795 4.308145 2.462066 12 H 1.089957 2.680299 4.624517 5.009671 4.308142 13 H 2.712708 1.084037 3.897774 5.561972 5.915425 14 H 4.622343 3.898074 1.084238 2.482166 4.777770 15 S 3.905077 2.397749 2.382407 4.392817 5.671641 16 O 3.958411 3.248606 3.230623 4.435071 5.334937 17 O 5.121442 3.114444 3.099659 5.496214 7.013852 18 H 4.248652 2.705174 1.085984 3.705053 5.566013 19 H 3.453321 1.085576 2.702320 4.956189 6.025549 11 12 13 14 15 11 H 0.000000 12 H 2.495200 0.000000 13 H 4.776441 2.481067 0.000000 14 H 5.916760 5.562847 4.946829 0.000000 15 S 5.677627 4.408118 3.007612 2.986963 0.000000 16 O 5.345304 4.459823 3.655488 3.628120 1.423078 17 O 7.019631 5.510862 3.599266 3.577800 1.425173 18 H 6.025826 4.957076 3.733763 1.796544 2.473884 19 H 5.566271 3.705530 1.796292 3.730871 2.477393 16 17 18 19 16 O 0.000000 17 O 2.575084 0.000000 18 H 3.674191 2.710857 0.000000 19 H 3.679199 2.715660 2.163637 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 -0.655486 0.741512 0.645599 2 6 0 -0.649636 -0.723214 0.660139 3 6 0 -1.792297 -1.416368 0.072821 4 6 0 -2.840198 -0.735918 -0.447205 5 6 0 -2.846606 0.714253 -0.460726 6 6 0 -1.804693 1.413490 0.046065 7 6 0 0.471905 1.434339 0.994185 8 6 0 0.484974 -1.399317 1.022413 9 1 0 -1.770539 -2.506050 0.085369 10 1 0 -3.702231 -1.249636 -0.871649 11 1 0 -3.713256 1.212301 -0.894341 12 1 0 -1.792582 2.503354 0.038512 13 1 0 0.578959 2.488970 0.767404 14 1 0 0.600897 -2.457563 0.816867 15 16 0 1.809063 -0.003145 -0.382349 16 8 0 1.415739 -0.026201 -1.749798 17 8 0 3.117437 0.005246 0.182634 18 1 0 1.192857 -1.054761 1.770439 19 1 0 1.187705 1.108690 1.742555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9839192 0.7021863 0.6569781 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5969211395 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000064 -0.000004 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.384683066261E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0001 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 0.000326618 0.000229593 -0.000044486 2 6 -0.000098888 0.000132690 0.000042238 3 6 -0.000199206 -0.000088049 0.000037170 4 6 0.000074422 -0.000091307 -0.000020239 5 6 0.000084821 0.000091180 -0.000021775 6 6 -0.000105434 0.000083180 -0.000006413 7 6 0.001617573 -0.002167600 0.002153420 8 6 0.002302023 0.002074985 0.002245811 9 1 0.000006606 -0.000018470 -0.000016105 10 1 0.000009157 0.000012744 0.000009213 11 1 0.000011717 -0.000012522 0.000007937 12 1 0.000011693 0.000013451 -0.000020677 13 1 -0.000086369 -0.000026470 0.000053465 14 1 -0.000034652 -0.000029309 0.000056370 15 16 -0.003924738 -0.000174386 -0.004420391 16 8 -0.000015660 -0.000009218 0.000127266 17 8 0.000100319 -0.000007737 -0.000165745 18 1 -0.000010694 0.000056573 -0.000016484 19 1 -0.000069307 -0.000069330 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420391 RMS 0.001042500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599449 RMS 0.000482211 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -6.05D-06 DEPred=-5.29D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 4.4044D+00 4.8677D-02 Trust test= 1.14D+00 RLast= 1.62D-02 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.01034 0.01293 0.01492 0.01696 0.01760 Eigenvalues --- 0.02093 0.02100 0.02102 0.02134 0.02187 Eigenvalues --- 0.02243 0.02490 0.03517 0.04293 0.05067 Eigenvalues --- 0.05208 0.05311 0.07106 0.08406 0.08501 Eigenvalues --- 0.08955 0.13538 0.15013 0.15999 0.16000 Eigenvalues --- 0.16057 0.17871 0.20682 0.21592 0.21997 Eigenvalues --- 0.23955 0.31188 0.32384 0.32578 0.32601 Eigenvalues --- 0.34321 0.34861 0.34873 0.34983 0.35187 Eigenvalues --- 0.39443 0.41925 0.43342 0.46173 0.48284 Eigenvalues --- 0.55011 0.64327 0.90376 0.975121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.52121103D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92448 0.26845 -0.28712 0.06960 0.02458 Iteration 1 RMS(Cart)= 0.00069191 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76809 0.00028 0.00017 -0.00016 0.00001 2.76810 R2 2.75905 -0.00001 -0.00016 0.00006 -0.00010 2.75895 R3 2.58591 0.00056 0.00034 0.00043 0.00077 2.58668 R4 2.75866 -0.00012 -0.00024 -0.00001 -0.00026 2.75841 R5 2.58810 -0.00006 -0.00037 -0.00017 -0.00055 2.58755 R6 2.55745 0.00005 -0.00017 0.00029 0.00012 2.55756 R7 2.05975 -0.00002 -0.00002 0.00003 0.00002 2.05976 R8 2.74057 -0.00012 -0.00031 0.00017 -0.00014 2.74044 R9 2.05899 0.00001 -0.00006 0.00004 -0.00001 2.05897 R10 2.55732 0.00005 -0.00016 0.00029 0.00014 2.55745 R11 2.05898 0.00001 -0.00005 0.00005 -0.00001 2.05898 R12 2.05972 -0.00001 -0.00001 0.00004 0.00003 2.05975 R13 2.04853 0.00002 0.00020 -0.00003 0.00017 2.04870 R14 4.53109 0.00327 0.00000 0.00000 0.00000 4.53109 R15 2.05144 0.00003 -0.00011 0.00002 -0.00009 2.05135 R16 2.04891 -0.00004 0.00014 -0.00009 0.00005 2.04897 R17 4.50210 0.00360 0.00000 0.00000 0.00000 4.50210 R18 2.05221 -0.00002 -0.00016 -0.00002 -0.00018 2.05203 R19 2.68923 -0.00012 -0.00013 -0.00008 -0.00022 2.68901 R20 2.69319 -0.00015 -0.00013 -0.00013 -0.00026 2.69293 A1 2.05719 -0.00009 -0.00026 0.00004 -0.00022 2.05697 A2 2.09492 0.00023 0.00000 -0.00021 -0.00021 2.09471 A3 2.11772 -0.00012 0.00019 0.00023 0.00041 2.11813 A4 2.05745 -0.00007 -0.00016 0.00012 -0.00005 2.05741 A5 2.09390 0.00030 0.00002 -0.00020 -0.00018 2.09372 A6 2.11821 -0.00022 0.00009 0.00015 0.00024 2.11844 A7 2.11992 0.00012 0.00032 -0.00004 0.00028 2.12020 A8 2.04254 -0.00005 0.00004 -0.00009 -0.00005 2.04249 A9 2.12062 -0.00007 -0.00036 0.00013 -0.00023 2.12039 A10 2.10571 -0.00002 -0.00013 -0.00005 -0.00018 2.10553 A11 2.12379 0.00000 -0.00017 0.00015 -0.00002 2.12377 A12 2.05368 0.00002 0.00030 -0.00010 0.00020 2.05388 A13 2.10572 -0.00003 -0.00013 -0.00005 -0.00018 2.10555 A14 2.05365 0.00002 0.00030 -0.00010 0.00019 2.05384 A15 2.12381 0.00001 -0.00017 0.00015 -0.00002 2.12379 A16 2.11997 0.00010 0.00033 -0.00003 0.00031 2.12028 A17 2.04239 -0.00003 0.00005 -0.00009 -0.00004 2.04235 A18 2.12071 -0.00007 -0.00038 0.00011 -0.00027 2.12044 A19 2.11839 0.00014 0.00011 0.00024 0.00035 2.11874 A20 1.58047 0.00002 0.00030 0.00000 0.00030 1.58077 A21 2.17362 -0.00007 0.00046 0.00004 0.00050 2.17412 A22 1.99114 -0.00017 -0.00048 -0.00026 -0.00074 1.99040 A23 1.95082 -0.00008 -0.00043 -0.00032 -0.00076 1.95006 A24 1.41842 0.00013 -0.00022 0.00039 0.00017 1.41858 A25 2.11795 0.00006 0.00001 0.00013 0.00015 2.11810 A26 1.58596 0.00006 0.00044 0.00014 0.00058 1.58654 A27 2.17194 -0.00002 0.00039 -0.00003 0.00037 2.17231 A28 1.98317 -0.00012 -0.00043 -0.00018 -0.00061 1.98256 A29 1.95041 -0.00005 -0.00034 -0.00022 -0.00057 1.94984 A30 1.42825 0.00007 -0.00020 0.00038 0.00018 1.42843 A31 1.26913 -0.00065 0.00005 -0.00026 -0.00021 1.26892 A32 1.99022 0.00004 0.00023 -0.00092 -0.00069 1.98953 A33 1.85548 0.00026 0.00015 0.00070 0.00084 1.85632 A34 1.98612 0.00000 0.00026 -0.00077 -0.00050 1.98562 A35 1.85452 0.00031 0.00016 0.00089 0.00105 1.85556 A36 2.25850 -0.00016 -0.00054 0.00020 -0.00034 2.25816 D1 0.00131 0.00001 -0.00006 -0.00007 -0.00013 0.00118 D2 2.96873 0.00007 -0.00044 0.00039 -0.00005 2.96867 D3 -2.96778 -0.00005 0.00041 -0.00048 -0.00007 -2.96785 D4 -0.00036 0.00001 0.00004 -0.00002 0.00002 -0.00035 D5 0.02038 -0.00002 0.00083 0.00030 0.00113 0.02151 D6 -3.13679 -0.00003 0.00059 0.00032 0.00091 -3.13588 D7 2.98710 0.00008 0.00033 0.00067 0.00100 2.98809 D8 -0.17008 0.00007 0.00009 0.00069 0.00078 -0.16930 D9 2.87959 0.00012 -0.00070 0.00000 -0.00070 2.87889 D10 0.80371 0.00027 -0.00036 0.00023 -0.00013 0.80358 D11 -0.58852 0.00009 -0.00025 -0.00023 -0.00048 -0.58900 D12 -0.08340 0.00005 -0.00016 -0.00040 -0.00057 -0.08396 D13 -2.15928 0.00020 0.00018 -0.00016 0.00001 -2.15927 D14 2.73167 0.00002 0.00029 -0.00063 -0.00034 2.73133 D15 -0.02224 0.00000 -0.00074 -0.00020 -0.00094 -0.02318 D16 3.13492 0.00002 -0.00050 -0.00021 -0.00072 3.13420 D17 -2.98711 -0.00011 -0.00035 -0.00063 -0.00098 -2.98808 D18 0.17006 -0.00009 -0.00012 -0.00064 -0.00076 0.16930 D19 -2.87987 -0.00011 0.00053 -0.00014 0.00039 -2.87948 D20 -0.81003 -0.00020 0.00032 -0.00022 0.00010 -0.80993 D21 0.59816 -0.00006 0.00034 0.00035 0.00069 0.59885 D22 0.08136 -0.00004 0.00012 0.00032 0.00044 0.08180 D23 2.15120 -0.00012 -0.00010 0.00025 0.00015 2.15135 D24 -2.72380 0.00001 -0.00008 0.00082 0.00074 -2.72305 D25 0.02200 -0.00001 0.00080 0.00025 0.00105 0.02305 D26 -3.12378 0.00001 0.00059 0.00024 0.00083 -3.12295 D27 -3.13586 -0.00003 0.00056 0.00026 0.00082 -3.13504 D28 0.00154 -0.00001 0.00035 0.00025 0.00060 0.00215 D29 0.00033 0.00001 -0.00001 -0.00002 -0.00003 0.00030 D30 3.13787 0.00002 -0.00021 -0.00003 -0.00024 3.13764 D31 -3.13724 -0.00002 0.00019 -0.00001 0.00018 -3.13705 D32 0.00031 0.00000 -0.00001 -0.00002 -0.00003 0.00028 D33 -0.02179 0.00001 -0.00082 -0.00026 -0.00108 -0.02287 D34 3.13608 0.00002 -0.00058 -0.00028 -0.00085 3.13523 D35 3.12401 0.00000 -0.00061 -0.00025 -0.00086 3.12315 D36 -0.00130 0.00000 -0.00037 -0.00027 -0.00063 -0.00193 D37 -0.88924 0.00026 0.00047 -0.00023 0.00024 -0.88900 D38 1.01143 0.00002 0.00074 -0.00101 -0.00027 1.01116 D39 -2.67612 0.00014 0.00032 -0.00094 -0.00062 -2.67674 D40 -3.07219 0.00015 0.00033 -0.00041 -0.00008 -3.07227 D41 -1.17152 -0.00010 0.00061 -0.00119 -0.00059 -1.17211 D42 1.42411 0.00002 0.00019 -0.00113 -0.00094 1.42318 D43 1.29069 0.00018 0.00091 -0.00023 0.00068 1.29137 D44 -3.09182 -0.00007 0.00118 -0.00101 0.00017 -3.09165 D45 -0.49619 0.00006 0.00076 -0.00094 -0.00018 -0.49637 D46 0.88908 -0.00015 -0.00029 0.00036 0.00006 0.88915 D47 -1.01685 0.00004 -0.00053 0.00134 0.00081 -1.01604 D48 2.67724 -0.00010 -0.00016 0.00082 0.00065 2.67789 D49 3.07194 -0.00009 -0.00018 0.00053 0.00035 3.07229 D50 1.16601 0.00010 -0.00041 0.00151 0.00110 1.16711 D51 -1.42309 -0.00004 -0.00005 0.00099 0.00094 -1.42215 D52 -1.28733 -0.00011 -0.00064 0.00044 -0.00020 -1.28753 D53 3.08992 0.00008 -0.00088 0.00143 0.00055 3.09047 D54 0.50082 -0.00006 -0.00052 0.00091 0.00039 0.50122 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.002566 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy=-8.431889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562845 -0.732809 0.436276 2 6 0 0.562568 0.732007 0.436469 3 6 0 1.747678 1.414895 -0.073297 4 6 0 2.827917 0.725661 -0.508894 5 6 0 2.828793 -0.724514 -0.508303 6 6 0 1.749315 -1.414690 -0.072493 7 6 0 -0.590349 -1.417843 0.709268 8 6 0 -0.592025 1.415586 0.709488 9 1 0 1.729711 2.504727 -0.073325 10 1 0 3.720808 1.232168 -0.874055 11 1 0 3.722418 -1.230201 -0.872810 12 1 0 1.732696 -2.504534 -0.071460 13 1 0 -0.686325 -2.474154 0.484937 14 1 0 -0.688513 2.472143 0.485859 15 16 0 -1.818620 0.011202 -0.773426 16 8 0 -1.327059 0.019005 -2.108765 17 8 0 -3.164593 0.013415 -0.305369 18 1 0 -1.353352 1.081560 1.408031 19 1 0 -1.356772 -1.082638 1.401080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464816 0.000000 3 C 2.505219 1.459686 0.000000 4 C 2.855001 2.454701 1.353404 0.000000 5 C 2.454958 2.854790 2.436208 1.450176 0.000000 6 C 1.459972 2.505138 2.829585 2.436172 1.353346 7 C 1.368814 2.454688 3.755420 4.214626 3.695094 8 C 2.454378 1.369272 2.467178 3.695464 4.214860 9 H 3.478923 2.182807 1.089980 2.135615 3.438777 10 H 3.943454 3.455736 2.137251 1.089562 2.181300 11 H 3.456010 3.943237 3.396373 2.181276 1.089564 12 H 2.182970 3.478849 3.919458 3.438752 2.135586 13 H 2.143613 3.441155 4.621763 4.855555 4.050163 14 H 3.440940 2.143762 2.713938 4.050310 4.855762 15 S 2.772779 2.766490 3.896026 4.708581 4.712751 16 O 3.257943 3.249197 3.942797 4.508079 4.515020 17 O 3.873071 3.867613 5.113552 6.038120 6.042052 18 H 2.812126 2.176435 3.452800 4.613488 4.942123 19 H 2.176731 2.811988 4.248419 4.942628 4.614429 6 7 8 9 10 6 C 0.000000 7 C 2.466818 0.000000 8 C 3.755507 2.833429 0.000000 9 H 3.919466 4.624033 2.681321 0.000000 10 H 3.396343 5.302409 4.598019 2.495003 0.000000 11 H 2.137213 4.597623 5.302667 4.308102 2.462370 12 H 1.089971 2.680853 4.624019 5.009262 4.308096 13 H 2.713952 1.084126 3.897357 5.562206 5.916630 14 H 4.621930 3.897632 1.084266 2.482248 4.777972 15 S 3.905719 2.397749 2.382407 4.393001 5.673284 16 O 3.958025 3.247858 3.230056 4.434599 5.336407 17 O 5.122519 3.115239 3.100665 5.496789 7.015519 18 H 4.248501 2.705080 1.085889 3.704739 5.565761 19 H 3.453904 1.085528 2.702639 4.956756 6.026308 11 12 13 14 15 11 H 0.000000 12 H 2.495011 0.000000 13 H 4.777857 2.482371 0.000000 14 H 5.916895 5.562389 4.946297 0.000000 15 S 5.679266 4.408348 3.007085 2.986498 0.000000 16 O 5.346524 4.458807 3.654268 3.627355 1.422964 17 O 7.021359 5.511644 3.599221 3.578038 1.425035 18 H 6.025771 4.957081 3.733648 1.796144 2.474044 19 H 5.566913 3.706073 1.795865 3.731041 2.477552 16 17 18 19 16 O 0.000000 17 O 2.574646 0.000000 18 H 3.673904 2.712428 0.000000 19 H 3.678792 2.716894 2.164212 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 -0.655717 0.741499 0.645329 2 6 0 -0.649980 -0.723235 0.659715 3 6 0 -1.792584 -1.416114 0.072299 4 6 0 -2.841080 -0.735786 -0.446846 5 6 0 -2.847417 0.714313 -0.460351 6 6 0 -1.804850 1.413318 0.045605 7 6 0 0.472161 1.434162 0.994275 8 6 0 0.484407 -1.399105 1.022031 9 1 0 -1.770588 -2.505809 0.084113 10 1 0 -3.703343 -1.249644 -0.870638 11 1 0 -3.714242 1.212597 -0.893338 12 1 0 -1.792423 2.503187 0.037290 13 1 0 0.580152 2.488737 0.767255 14 1 0 0.600754 -2.457276 0.816190 15 16 0 1.809721 -0.003276 -0.381916 16 8 0 1.415996 -0.025781 -1.749139 17 8 0 3.118340 0.004860 0.182152 18 1 0 1.191997 -1.055174 1.770483 19 1 0 1.187822 1.108857 1.742858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9848024 0.7019417 0.6567217 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5885394755 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000012 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.384591355356E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0001 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 -0.000023928 0.000044324 0.000017069 2 6 0.000085289 -0.000138182 -0.000006555 3 6 -0.000078631 -0.000017716 0.000004223 4 6 0.000019802 -0.000060701 -0.000003021 5 6 0.000015471 0.000061041 -0.000000069 6 6 -0.000101237 0.000020039 0.000014184 7 6 0.001907702 -0.002041276 0.001985819 8 6 0.001988324 0.002323206 0.002276573 9 1 0.000008693 -0.000009218 -0.000005529 10 1 0.000004680 0.000006645 0.000001271 11 1 0.000003919 -0.000007107 0.000000474 12 1 0.000006176 0.000010574 -0.000006325 13 1 -0.000004890 0.000029103 0.000054376 14 1 -0.000013942 -0.000015031 0.000052790 15 16 -0.003781611 -0.000191125 -0.004323576 16 8 0.000038375 -0.000006050 0.000002824 17 8 -0.000012762 -0.000005053 -0.000089081 18 1 -0.000039343 0.000006976 0.000012603 19 1 -0.000022091 -0.000010449 0.000011948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004323576 RMS 0.001020731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003549435 RMS 0.000472731 Search for a local minimum. Step number 22 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 14 15 16 17 18 19 20 21 22 DE= -9.17D-07 DEPred=-8.43D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.37D-03 DXMaxT set to 2.62D+00 ITU= 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.01021 0.01283 0.01491 0.01607 0.01698 Eigenvalues --- 0.02093 0.02100 0.02102 0.02133 0.02153 Eigenvalues --- 0.02230 0.02505 0.03556 0.04192 0.04757 Eigenvalues --- 0.05082 0.05296 0.07113 0.08439 0.08503 Eigenvalues --- 0.08957 0.12392 0.14980 0.15999 0.16001 Eigenvalues --- 0.16061 0.17884 0.20777 0.21864 0.21997 Eigenvalues --- 0.23998 0.31640 0.32578 0.32601 0.32611 Eigenvalues --- 0.34401 0.34873 0.34939 0.34983 0.35621 Eigenvalues --- 0.41600 0.42049 0.45641 0.46530 0.56493 Eigenvalues --- 0.57489 0.64996 0.91291 0.975541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.48861268D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04579 0.00330 -0.03377 -0.04630 0.03098 Iteration 1 RMS(Cart)= 0.00042252 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76810 0.00029 0.00003 -0.00005 -0.00002 2.76808 R2 2.75895 -0.00007 -0.00006 -0.00009 -0.00014 2.75880 R3 2.58668 0.00010 0.00010 -0.00026 -0.00016 2.58652 R4 2.75841 -0.00004 -0.00006 -0.00006 -0.00012 2.75828 R5 2.58755 0.00024 0.00007 -0.00006 0.00001 2.58756 R6 2.55756 0.00001 0.00000 -0.00001 -0.00002 2.55755 R7 2.05976 -0.00001 0.00000 -0.00001 -0.00001 2.05976 R8 2.74044 -0.00008 -0.00007 -0.00005 -0.00013 2.74031 R9 2.05897 0.00001 -0.00001 0.00000 -0.00001 2.05896 R10 2.55745 0.00001 -0.00001 -0.00002 -0.00002 2.55743 R11 2.05898 0.00001 -0.00001 0.00000 -0.00001 2.05897 R12 2.05975 -0.00001 0.00000 -0.00001 -0.00001 2.05974 R13 2.04870 -0.00004 0.00007 -0.00010 -0.00003 2.04867 R14 4.53109 0.00323 0.00000 0.00000 0.00000 4.53109 R15 2.05135 0.00002 -0.00006 0.00005 -0.00001 2.05134 R16 2.04897 -0.00002 0.00007 -0.00008 -0.00001 2.04895 R17 4.50210 0.00355 0.00000 0.00000 0.00000 4.50210 R18 2.05203 0.00003 -0.00006 0.00007 0.00001 2.05204 R19 2.68901 0.00001 -0.00006 -0.00003 -0.00009 2.68892 R20 2.69293 -0.00002 -0.00007 -0.00008 -0.00015 2.69278 A1 2.05697 -0.00005 -0.00007 0.00001 -0.00007 2.05691 A2 2.09471 0.00030 -0.00006 0.00003 -0.00003 2.09468 A3 2.11813 -0.00024 0.00012 -0.00005 0.00006 2.11819 A4 2.05741 -0.00006 -0.00007 -0.00002 -0.00008 2.05733 A5 2.09372 0.00027 -0.00006 0.00003 -0.00003 2.09369 A6 2.11844 -0.00019 0.00010 -0.00003 0.00007 2.11852 A7 2.12020 0.00005 0.00012 0.00002 0.00014 2.12034 A8 2.04249 -0.00001 0.00000 0.00000 0.00001 2.04249 A9 2.12039 -0.00004 -0.00013 -0.00002 -0.00015 2.12024 A10 2.10553 0.00000 -0.00006 -0.00002 -0.00009 2.10544 A11 2.12377 -0.00001 -0.00005 0.00004 -0.00001 2.12376 A12 2.05388 0.00000 0.00011 -0.00002 0.00009 2.05397 A13 2.10555 0.00001 -0.00006 -0.00002 -0.00008 2.10547 A14 2.05384 0.00000 0.00011 -0.00002 0.00009 2.05393 A15 2.12379 -0.00001 -0.00005 0.00004 -0.00001 2.12378 A16 2.12028 0.00005 0.00013 0.00002 0.00014 2.12042 A17 2.04235 -0.00002 0.00000 0.00000 0.00000 2.04235 A18 2.12044 -0.00004 -0.00013 -0.00001 -0.00014 2.12030 A19 2.11874 0.00009 0.00003 0.00021 0.00025 2.11899 A20 1.58077 0.00005 0.00016 -0.00013 0.00003 1.58080 A21 2.17412 -0.00007 0.00020 0.00000 0.00020 2.17432 A22 1.99040 -0.00015 -0.00021 0.00014 -0.00006 1.99034 A23 1.95006 -0.00003 -0.00022 -0.00023 -0.00044 1.94962 A24 1.41858 0.00011 0.00000 0.00003 0.00004 1.41862 A25 2.11810 0.00011 0.00003 0.00023 0.00025 2.11835 A26 1.58654 -0.00004 0.00017 -0.00015 0.00002 1.58656 A27 2.17231 -0.00008 0.00020 0.00000 0.00021 2.17251 A28 1.98256 -0.00008 -0.00020 0.00017 -0.00003 1.98253 A29 1.94984 -0.00004 -0.00021 -0.00023 -0.00043 1.94941 A30 1.42843 0.00011 -0.00003 -0.00005 -0.00008 1.42835 A31 1.26892 -0.00063 -0.00004 -0.00002 -0.00006 1.26886 A32 1.98953 0.00001 0.00003 -0.00081 -0.00078 1.98875 A33 1.85632 0.00027 0.00014 0.00061 0.00075 1.85707 A34 1.98562 0.00002 0.00006 -0.00066 -0.00060 1.98502 A35 1.85556 0.00026 0.00016 0.00076 0.00092 1.85649 A36 2.25816 -0.00014 -0.00024 0.00010 -0.00014 2.25802 D1 0.00118 0.00001 -0.00002 -0.00005 -0.00007 0.00111 D2 2.96867 0.00007 -0.00012 -0.00017 -0.00029 2.96838 D3 -2.96785 -0.00005 0.00008 0.00006 0.00015 -2.96770 D4 -0.00035 0.00002 -0.00001 -0.00007 -0.00008 -0.00043 D5 0.02151 -0.00003 0.00037 0.00035 0.00072 0.02223 D6 -3.13588 -0.00003 0.00031 0.00025 0.00055 -3.13532 D7 2.98809 0.00008 0.00024 0.00025 0.00049 2.98858 D8 -0.16930 0.00008 0.00018 0.00015 0.00033 -0.16897 D9 2.87889 0.00015 -0.00020 0.00031 0.00012 2.87901 D10 0.80358 0.00027 -0.00007 0.00015 0.00009 0.80367 D11 -0.58900 0.00008 -0.00016 0.00020 0.00004 -0.58896 D12 -0.08396 0.00007 -0.00006 0.00042 0.00035 -0.08361 D13 -2.15927 0.00019 0.00007 0.00026 0.00032 -2.15895 D14 2.73133 0.00001 -0.00003 0.00031 0.00028 2.73161 D15 -0.02318 0.00002 -0.00033 -0.00029 -0.00062 -0.02381 D16 3.13420 0.00003 -0.00027 -0.00018 -0.00045 3.13375 D17 -2.98808 -0.00009 -0.00022 -0.00017 -0.00038 -2.98846 D18 0.16930 -0.00008 -0.00016 -0.00005 -0.00021 0.16909 D19 -2.87948 -0.00012 0.00020 -0.00026 -0.00006 -2.87954 D20 -0.80993 -0.00021 0.00008 -0.00007 0.00001 -0.80992 D21 0.59885 -0.00009 0.00014 -0.00023 -0.00009 0.59877 D22 0.08180 -0.00004 0.00008 -0.00039 -0.00031 0.08149 D23 2.15135 -0.00013 -0.00004 -0.00020 -0.00024 2.15111 D24 -2.72305 -0.00001 0.00002 -0.00036 -0.00034 -2.72339 D25 0.02305 -0.00003 0.00036 0.00033 0.00069 0.02374 D26 -3.12295 0.00000 0.00025 0.00024 0.00049 -3.12246 D27 -3.13504 -0.00004 0.00030 0.00021 0.00051 -3.13453 D28 0.00215 -0.00001 0.00019 0.00012 0.00031 0.00246 D29 0.00030 0.00000 -0.00001 -0.00002 -0.00003 0.00028 D30 3.13764 0.00002 -0.00011 -0.00011 -0.00022 3.13742 D31 -3.13705 -0.00002 0.00009 0.00007 0.00016 -3.13689 D32 0.00028 0.00000 -0.00001 -0.00002 -0.00003 0.00025 D33 -0.02287 0.00003 -0.00036 -0.00032 -0.00069 -0.02356 D34 3.13523 0.00003 -0.00030 -0.00022 -0.00052 3.13471 D35 3.12315 0.00001 -0.00026 -0.00023 -0.00049 3.12267 D36 -0.00193 0.00001 -0.00020 -0.00013 -0.00032 -0.00226 D37 -0.88900 0.00020 0.00007 -0.00013 -0.00007 -0.88907 D38 1.01116 0.00000 0.00012 -0.00073 -0.00061 1.01055 D39 -2.67674 0.00013 -0.00006 -0.00079 -0.00085 -2.67759 D40 -3.07227 0.00013 0.00001 -0.00035 -0.00034 -3.07262 D41 -1.17211 -0.00008 0.00006 -0.00095 -0.00089 -1.17300 D42 1.42318 0.00006 -0.00012 -0.00101 -0.00113 1.42205 D43 1.29137 0.00011 0.00024 -0.00012 0.00013 1.29150 D44 -3.09165 -0.00009 0.00030 -0.00072 -0.00042 -3.09207 D45 -0.49637 0.00004 0.00011 -0.00077 -0.00066 -0.49703 D46 0.88915 -0.00021 -0.00006 0.00007 0.00000 0.88915 D47 -1.01604 0.00001 -0.00007 0.00085 0.00078 -1.01526 D48 2.67789 -0.00014 0.00004 0.00053 0.00056 2.67846 D49 3.07229 -0.00013 0.00000 0.00030 0.00030 3.07259 D50 1.16711 0.00009 -0.00001 0.00108 0.00107 1.16818 D51 -1.42215 -0.00006 0.00010 0.00076 0.00086 -1.42129 D52 -1.28753 -0.00013 -0.00024 0.00003 -0.00021 -1.28774 D53 3.09047 0.00009 -0.00025 0.00082 0.00057 3.09104 D54 0.50122 -0.00005 -0.00014 0.00049 0.00035 0.50157 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001961 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.780523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562886 -0.732779 0.436346 2 6 0 0.562631 0.732025 0.436565 3 6 0 1.747595 1.414770 -0.073544 4 6 0 2.828002 0.725621 -0.508832 5 6 0 2.828822 -0.724488 -0.508317 6 6 0 1.749139 -1.414547 -0.072863 7 6 0 -0.590223 -1.417724 0.709493 8 6 0 -0.591957 1.415582 0.709687 9 1 0 1.729558 2.504597 -0.073988 10 1 0 3.720920 1.232197 -0.873812 11 1 0 3.722426 -1.230274 -0.872722 12 1 0 1.732361 -2.504385 -0.072367 13 1 0 -0.686487 -2.474036 0.485363 14 1 0 -0.688716 2.472146 0.486240 15 16 0 -1.818688 0.011221 -0.773136 16 8 0 -1.326045 0.018822 -2.108025 17 8 0 -3.165039 0.013220 -0.306406 18 1 0 -1.353388 1.081672 1.408178 19 1 0 -1.356655 -1.082655 1.401352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464804 0.000000 3 C 2.505093 1.459621 0.000000 4 C 2.855003 2.454735 1.353396 0.000000 5 C 2.454979 2.854795 2.436083 1.450110 0.000000 6 C 1.459896 2.505013 2.829317 2.436049 1.353335 7 C 1.368729 2.454583 3.755204 4.214559 3.695065 8 C 2.454350 1.369277 2.467176 3.695532 4.214874 9 H 3.478817 2.182750 1.089976 2.135514 3.438606 10 H 3.943453 3.455727 2.137234 1.089556 2.181293 11 H 3.455988 3.943241 3.396306 2.181269 1.089558 12 H 2.182899 3.478739 3.919184 3.438585 2.135489 13 H 2.143668 3.441148 4.621682 4.855704 4.050398 14 H 3.441009 2.143912 2.714224 4.050657 4.855995 15 S 2.772775 2.766517 3.895863 4.708710 4.712828 16 O 3.256807 3.248183 3.941452 4.507004 4.513812 17 O 3.873710 3.868360 5.113956 6.038629 6.042463 18 H 2.812258 2.176560 3.452905 4.613645 4.942271 19 H 2.176761 2.812033 4.248390 4.942673 4.614470 6 7 8 9 10 6 C 0.000000 7 C 2.466720 0.000000 8 C 3.755363 2.833307 0.000000 9 H 3.919193 4.623832 2.681330 0.000000 10 H 3.396276 5.302347 4.598044 2.494843 0.000000 11 H 2.137192 4.597551 5.302685 4.307988 2.462472 12 H 1.089967 2.680770 4.623873 5.008982 4.307984 13 H 2.714113 1.084110 3.897228 5.562098 5.916820 14 H 4.621916 3.897516 1.084259 2.482530 4.778294 15 S 3.905456 2.397749 2.382407 4.392696 5.673462 16 O 3.956411 3.247076 3.229446 4.433181 5.335486 17 O 5.122715 3.115980 3.101583 5.497096 7.016002 18 H 4.248560 2.705099 1.085893 3.704874 5.565854 19 H 3.453899 1.085522 2.702656 4.956785 6.026332 11 12 13 14 15 11 H 0.000000 12 H 2.494851 0.000000 13 H 4.778059 2.482501 0.000000 14 H 5.917166 5.562329 4.946182 0.000000 15 S 5.679363 4.407867 3.007025 2.986472 0.000000 16 O 5.345397 4.456941 3.653633 3.627009 1.422914 17 O 7.021692 5.511591 3.599523 3.578656 1.424957 18 H 6.025901 4.957182 3.733550 1.795878 2.473964 19 H 5.566890 3.706101 1.795578 3.730976 2.477587 16 17 18 19 16 O 0.000000 17 O 2.574444 0.000000 18 H 3.673429 2.713571 0.000000 19 H 3.678303 2.718020 2.164340 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 -0.655663 0.741377 0.645517 2 6 0 -0.649993 -0.723347 0.659710 3 6 0 -1.792478 -1.415965 0.071916 4 6 0 -2.841171 -0.735611 -0.446776 5 6 0 -2.847403 0.714424 -0.460138 6 6 0 -1.804558 1.413203 0.045528 7 6 0 0.472158 1.433866 0.994656 8 6 0 0.484379 -1.399283 1.021969 9 1 0 -1.770416 -2.505660 0.083159 10 1 0 -3.703510 -1.249447 -0.870421 11 1 0 -3.714221 1.212899 -0.892904 12 1 0 -1.791900 2.503062 0.036850 13 1 0 0.580442 2.488475 0.768007 14 1 0 0.600941 -2.457430 0.816166 15 16 0 1.809792 -0.003308 -0.381740 16 8 0 1.414884 -0.025397 -1.748577 17 8 0 3.118914 0.004908 0.180964 18 1 0 1.192127 -1.055600 1.770392 19 1 0 1.187854 1.108565 1.743199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852074 0.7019747 0.6567342 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5956858265 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000045 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.384555234018E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0001 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 -0.000010523 0.000093742 -0.000007309 2 6 0.000031441 -0.000126408 -0.000016174 3 6 -0.000050256 0.000048463 0.000025556 4 6 0.000027228 -0.000036523 -0.000012737 5 6 0.000026186 0.000036621 -0.000011379 6 6 -0.000059214 -0.000048240 0.000029701 7 6 0.001800005 -0.002099527 0.002022578 8 6 0.001957967 0.002332006 0.002290177 9 1 0.000004083 0.000001970 0.000001084 10 1 0.000006470 0.000006591 -0.000005433 11 1 0.000005915 -0.000006712 -0.000006117 12 1 0.000003212 -0.000001392 0.000000409 13 1 0.000016225 0.000017757 0.000036776 14 1 0.000013555 -0.000012821 0.000036642 15 16 -0.003729336 -0.000199550 -0.004318868 16 8 0.000057861 -0.000003149 -0.000063800 17 8 -0.000067655 -0.000001715 -0.000043946 18 1 -0.000019519 -0.000011447 0.000021550 19 1 -0.000013647 0.000010334 0.000021290 ------------------------------------------------------------------- Cartesian Forces: Max 0.004318868 RMS 0.001016689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003556468 RMS 0.000473111 Search for a local minimum. Step number 23 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 14 15 16 17 18 19 20 21 22 23 DE= -3.61D-07 DEPred=-2.78D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.93D-03 DXMaxT set to 2.62D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00759 0.01257 0.01493 0.01696 0.01741 Eigenvalues --- 0.02094 0.02100 0.02102 0.02133 0.02204 Eigenvalues --- 0.02329 0.02508 0.03583 0.03871 0.04593 Eigenvalues --- 0.05078 0.05297 0.07066 0.08492 0.08641 Eigenvalues --- 0.08956 0.10505 0.15019 0.15999 0.16001 Eigenvalues --- 0.16031 0.16589 0.20792 0.21997 0.23289 Eigenvalues --- 0.24001 0.31549 0.32250 0.32579 0.32601 Eigenvalues --- 0.34499 0.34873 0.34922 0.34983 0.35712 Eigenvalues --- 0.41395 0.41629 0.45597 0.46261 0.54914 Eigenvalues --- 0.58507 0.67492 0.95688 0.981511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.02541671D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78667 -0.71656 -0.09977 0.02028 0.00937 Iteration 1 RMS(Cart)= 0.00067617 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76808 0.00033 -0.00007 -0.00013 -0.00020 2.76788 R2 2.75880 -0.00001 -0.00015 0.00008 -0.00007 2.75873 R3 2.58652 0.00017 -0.00004 0.00016 0.00012 2.58664 R4 2.75828 0.00000 -0.00015 0.00007 -0.00008 2.75820 R5 2.58756 0.00022 -0.00004 0.00011 0.00007 2.58763 R6 2.55755 0.00004 0.00003 0.00003 0.00006 2.55761 R7 2.05976 0.00000 -0.00002 0.00002 0.00000 2.05975 R8 2.74031 -0.00001 -0.00015 0.00011 -0.00004 2.74027 R9 2.05896 0.00001 0.00000 0.00001 0.00001 2.05897 R10 2.55743 0.00004 0.00003 0.00003 0.00006 2.55749 R11 2.05897 0.00001 0.00001 0.00001 0.00001 2.05898 R12 2.05974 0.00000 -0.00002 0.00002 0.00000 2.05974 R13 2.04867 -0.00003 -0.00004 -0.00006 -0.00010 2.04857 R14 4.53109 0.00323 0.00000 0.00000 0.00000 4.53109 R15 2.05134 0.00003 0.00001 0.00006 0.00007 2.05141 R16 2.04895 -0.00002 -0.00004 -0.00007 -0.00011 2.04884 R17 4.50210 0.00356 0.00000 0.00000 0.00000 4.50210 R18 2.05204 0.00003 0.00002 0.00006 0.00008 2.05211 R19 2.68892 0.00008 -0.00007 0.00008 0.00000 2.68892 R20 2.69278 0.00005 -0.00011 0.00001 -0.00010 2.69268 A1 2.05691 -0.00004 -0.00006 0.00007 0.00002 2.05693 A2 2.09468 0.00029 -0.00002 0.00005 0.00003 2.09471 A3 2.11819 -0.00024 0.00004 -0.00008 -0.00003 2.11816 A4 2.05733 -0.00005 -0.00005 0.00008 0.00003 2.05736 A5 2.09369 0.00027 -0.00002 0.00004 0.00002 2.09371 A6 2.11852 -0.00021 0.00004 -0.00007 -0.00004 2.11848 A7 2.12034 0.00003 0.00012 -0.00011 0.00001 2.12035 A8 2.04249 -0.00001 0.00002 0.00003 0.00005 2.04254 A9 2.12024 -0.00002 -0.00014 0.00009 -0.00005 2.12018 A10 2.10544 0.00002 -0.00008 0.00004 -0.00004 2.10540 A11 2.12376 -0.00001 -0.00001 0.00001 0.00001 2.12377 A12 2.05397 -0.00001 0.00009 -0.00005 0.00003 2.05401 A13 2.10547 0.00002 -0.00008 0.00004 -0.00004 2.10543 A14 2.05393 -0.00001 0.00009 -0.00005 0.00003 2.05396 A15 2.12378 -0.00001 -0.00001 0.00001 0.00000 2.12378 A16 2.12042 0.00003 0.00012 -0.00011 0.00001 2.12043 A17 2.04235 -0.00001 0.00002 0.00003 0.00005 2.04240 A18 2.12030 -0.00002 -0.00014 0.00009 -0.00005 2.12025 A19 2.11899 0.00008 0.00020 0.00009 0.00028 2.11927 A20 1.58080 0.00004 -0.00003 -0.00015 -0.00018 1.58063 A21 2.17432 -0.00008 0.00015 -0.00012 0.00003 2.17436 A22 1.99034 -0.00014 0.00006 0.00017 0.00024 1.99058 A23 1.94962 -0.00002 -0.00039 -0.00002 -0.00041 1.94921 A24 1.41862 0.00012 0.00011 0.00013 0.00023 1.41885 A25 2.11835 0.00010 0.00018 0.00007 0.00025 2.11860 A26 1.58656 -0.00003 -0.00001 -0.00012 -0.00013 1.58643 A27 2.17251 -0.00009 0.00015 -0.00013 0.00002 2.17253 A28 1.98253 -0.00008 0.00010 0.00022 0.00032 1.98285 A29 1.94941 -0.00002 -0.00036 -0.00001 -0.00037 1.94904 A30 1.42835 0.00011 0.00003 0.00010 0.00013 1.42848 A31 1.26886 -0.00062 -0.00005 0.00006 0.00000 1.26886 A32 1.98875 0.00002 -0.00054 -0.00089 -0.00143 1.98732 A33 1.85707 0.00024 0.00061 0.00068 0.00129 1.85837 A34 1.98502 0.00002 -0.00040 -0.00076 -0.00117 1.98385 A35 1.85649 0.00025 0.00073 0.00079 0.00153 1.85801 A36 2.25802 -0.00012 -0.00021 0.00013 -0.00009 2.25793 D1 0.00111 0.00001 -0.00006 -0.00004 -0.00010 0.00100 D2 2.96838 0.00008 -0.00026 0.00026 0.00000 2.96838 D3 -2.96770 -0.00005 0.00014 -0.00034 -0.00020 -2.96790 D4 -0.00043 0.00002 -0.00006 -0.00004 -0.00009 -0.00052 D5 0.02223 -0.00005 0.00062 -0.00022 0.00040 0.02263 D6 -3.13532 -0.00004 0.00045 0.00003 0.00048 -3.13484 D7 2.98858 0.00007 0.00041 0.00009 0.00050 2.98908 D8 -0.16897 0.00008 0.00023 0.00035 0.00058 -0.16839 D9 2.87901 0.00015 0.00022 0.00021 0.00043 2.87944 D10 0.80367 0.00027 0.00010 0.00007 0.00016 0.80383 D11 -0.58896 0.00009 0.00000 0.00000 0.00000 -0.58895 D12 -0.08361 0.00006 0.00044 -0.00011 0.00033 -0.08328 D13 -2.15895 0.00018 0.00032 -0.00025 0.00006 -2.15889 D14 2.73161 0.00000 0.00022 -0.00032 -0.00010 2.73151 D15 -0.02381 0.00003 -0.00053 0.00028 -0.00026 -0.02406 D16 3.13375 0.00003 -0.00035 0.00003 -0.00032 3.13343 D17 -2.98846 -0.00009 -0.00033 -0.00004 -0.00037 -2.98883 D18 0.16909 -0.00009 -0.00014 -0.00028 -0.00043 0.16866 D19 -2.87954 -0.00012 -0.00020 -0.00023 -0.00043 -2.87997 D20 -0.80992 -0.00021 -0.00003 -0.00002 -0.00005 -0.80996 D21 0.59877 -0.00009 -0.00001 0.00003 0.00001 0.59878 D22 0.08149 -0.00003 -0.00042 0.00010 -0.00032 0.08117 D23 2.15111 -0.00012 -0.00024 0.00030 0.00006 2.15118 D24 -2.72339 0.00000 -0.00023 0.00035 0.00013 -2.72326 D25 0.02374 -0.00004 0.00059 -0.00026 0.00034 0.02408 D26 -3.12246 -0.00001 0.00044 -0.00026 0.00017 -3.12228 D27 -3.13453 -0.00004 0.00040 0.00000 0.00040 -3.13413 D28 0.00246 -0.00001 0.00025 -0.00001 0.00024 0.00270 D29 0.00028 0.00000 -0.00002 -0.00002 -0.00004 0.00024 D30 3.13742 0.00002 -0.00018 -0.00003 -0.00020 3.13721 D31 -3.13689 -0.00002 0.00013 -0.00001 0.00012 -3.13677 D32 0.00025 0.00000 -0.00003 -0.00002 -0.00005 0.00020 D33 -0.02356 0.00004 -0.00059 0.00026 -0.00034 -0.02389 D34 3.13471 0.00003 -0.00041 -0.00001 -0.00042 3.13429 D35 3.12267 0.00002 -0.00044 0.00027 -0.00016 3.12250 D36 -0.00226 0.00001 -0.00025 0.00001 -0.00025 -0.00250 D37 -0.88907 0.00020 -0.00007 -0.00005 -0.00012 -0.88919 D38 1.01055 0.00000 -0.00044 -0.00072 -0.00116 1.00939 D39 -2.67759 0.00014 -0.00069 -0.00074 -0.00143 -2.67902 D40 -3.07262 0.00013 -0.00030 -0.00013 -0.00042 -3.07304 D41 -1.17300 -0.00007 -0.00067 -0.00080 -0.00146 -1.17446 D42 1.42205 0.00007 -0.00092 -0.00082 -0.00173 1.42031 D43 1.29150 0.00010 0.00008 -0.00015 -0.00007 1.29142 D44 -3.09207 -0.00010 -0.00029 -0.00082 -0.00111 -3.09318 D45 -0.49703 0.00004 -0.00054 -0.00084 -0.00138 -0.49841 D46 0.88915 -0.00020 0.00005 0.00005 0.00010 0.88925 D47 -1.01526 0.00001 0.00060 0.00087 0.00147 -1.01379 D48 2.67846 -0.00014 0.00051 0.00059 0.00110 2.67956 D49 3.07259 -0.00013 0.00029 0.00013 0.00042 3.07301 D50 1.16818 0.00007 0.00083 0.00096 0.00179 1.16997 D51 -1.42129 -0.00007 0.00074 0.00068 0.00142 -1.41987 D52 -1.28774 -0.00011 -0.00009 0.00017 0.00007 -1.28766 D53 3.09104 0.00010 0.00045 0.00099 0.00144 3.09248 D54 0.50157 -0.00005 0.00036 0.00071 0.00107 0.50264 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003988 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-2.698720D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562842 -0.732691 0.436266 2 6 0 0.562614 0.732008 0.436501 3 6 0 1.747469 1.414758 -0.073733 4 6 0 2.827971 0.725629 -0.508916 5 6 0 2.828733 -0.724459 -0.508503 6 6 0 1.748920 -1.414480 -0.073210 7 6 0 -0.590225 -1.417684 0.709791 8 6 0 -0.591915 1.415630 0.709903 9 1 0 1.729346 2.504581 -0.074452 10 1 0 3.720899 1.232230 -0.873852 11 1 0 3.722291 -1.230290 -0.872978 12 1 0 1.731966 -2.504313 -0.073162 13 1 0 -0.686696 -2.474028 0.486161 14 1 0 -0.688792 2.472231 0.486959 15 16 0 -1.818763 0.011241 -0.772796 16 8 0 -1.323935 0.018505 -2.106881 17 8 0 -3.165869 0.013016 -0.308411 18 1 0 -1.353228 1.081754 1.408600 19 1 0 -1.356483 -1.082652 1.401921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464699 0.000000 3 C 2.504990 1.459578 0.000000 4 C 2.854974 2.454729 1.353428 0.000000 5 C 2.454978 2.854754 2.436063 1.450089 0.000000 6 C 1.459857 2.504902 2.829238 2.436033 1.353368 7 C 1.368793 2.454567 3.755189 4.214629 3.695142 8 C 2.454307 1.369316 2.467144 3.695570 4.214893 9 H 3.478720 2.182739 1.089974 2.135510 3.438568 10 H 3.943431 3.455722 2.137273 1.089561 2.181301 11 H 3.455987 3.943210 3.396320 2.181277 1.089566 12 H 2.182891 3.478636 3.919101 3.438551 2.135486 13 H 2.143849 3.441207 4.621828 4.856013 4.050751 14 H 3.441029 2.144047 2.714404 4.050926 4.856207 15 S 2.772600 2.766380 3.895710 4.708728 4.712783 16 O 3.254508 3.246065 3.939128 4.504646 4.511259 17 O 3.874778 3.869551 5.114767 6.039382 6.043108 18 H 2.812289 2.176638 3.452901 4.613688 4.942316 19 H 2.176872 2.812109 4.248426 4.942756 4.614548 6 7 8 9 10 6 C 0.000000 7 C 2.466718 0.000000 8 C 3.755302 2.833315 0.000000 9 H 3.919109 4.623809 2.681283 0.000000 10 H 3.396292 5.302430 4.598073 2.494835 0.000000 11 H 2.137229 4.597615 5.302714 4.307985 2.462521 12 H 1.089965 2.680736 4.623805 5.008894 4.307982 13 H 2.714362 1.084057 3.897241 5.562201 5.917168 14 H 4.621985 3.897539 1.084202 2.482664 4.778575 15 S 3.905184 2.397749 2.382407 4.392437 5.673524 16 O 3.953694 3.245707 3.228325 4.431011 5.333276 17 O 5.123300 3.117303 3.103148 5.497795 7.016678 18 H 4.248561 2.705125 1.085932 3.704881 5.565878 19 H 3.453932 1.085561 2.702752 4.956839 6.026411 11 12 13 14 15 11 H 0.000000 12 H 2.494841 0.000000 13 H 4.778421 2.482677 0.000000 14 H 5.917410 5.562355 4.946259 0.000000 15 S 5.679323 4.407400 3.007177 2.986685 0.000000 16 O 5.342883 4.454117 3.652761 3.626593 1.422916 17 O 7.022200 5.511903 3.600421 3.579980 1.424904 18 H 6.025948 4.957209 3.733463 1.795640 2.474108 19 H 5.566948 3.706145 1.795316 3.730973 2.477842 16 17 18 19 16 O 0.000000 17 O 2.574344 0.000000 18 H 3.672869 2.715878 0.000000 19 H 3.677676 2.720220 2.164419 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 -0.655467 0.741174 0.645675 2 6 0 -0.649900 -0.723448 0.659595 3 6 0 -1.792348 -1.415898 0.071637 4 6 0 -2.841147 -0.735408 -0.446747 5 6 0 -2.847239 0.714607 -0.459924 6 6 0 -1.804178 1.413196 0.045649 7 6 0 0.472347 1.433588 0.995237 8 6 0 0.484384 -1.399576 1.021913 9 1 0 -1.770235 -2.505594 0.082397 10 1 0 -3.703558 -1.249142 -0.870383 11 1 0 -3.714014 1.213256 -0.892595 12 1 0 -1.791257 2.503048 0.036748 13 1 0 0.580839 2.488273 0.769297 14 1 0 0.600958 -2.457721 0.816407 15 16 0 1.809872 -0.003368 -0.381492 16 8 0 1.412621 -0.024836 -1.747662 17 8 0 3.119958 0.004877 0.178828 18 1 0 1.192075 -1.056108 1.770548 19 1 0 1.187889 1.108143 1.743921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9856716 0.7020570 0.6567636 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6037432597 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000091 0.000019 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.384519977797E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0001 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 -0.000070479 0.000004684 0.000008985 2 6 -0.000006854 -0.000054821 -0.000004218 3 6 -0.000003970 0.000054083 0.000007852 4 6 0.000007389 -0.000020362 -0.000008343 5 6 0.000006078 0.000020001 -0.000007915 6 6 -0.000017545 -0.000053780 0.000014258 7 6 0.001784226 -0.002039444 0.002054516 8 6 0.001920522 0.002286607 0.002333736 9 1 0.000004447 0.000003586 0.000007670 10 1 0.000001146 0.000004766 -0.000004184 11 1 0.000000454 -0.000004732 -0.000004379 12 1 0.000003865 -0.000002772 0.000008042 13 1 0.000036612 0.000002903 0.000004503 14 1 0.000029099 0.000005097 0.000004328 15 16 -0.003660709 -0.000211552 -0.004316233 16 8 0.000044775 0.000000570 -0.000099641 17 8 -0.000084620 0.000002771 -0.000009912 18 1 -0.000001323 -0.000022024 0.000006399 19 1 0.000006886 0.000024421 0.000004534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004316233 RMS 0.001009091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003537989 RMS 0.000470282 Search for a local minimum. Step number 24 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 14 15 16 17 18 19 20 21 22 23 24 DE= -3.53D-07 DEPred=-2.70D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.93D-03 DXMaxT set to 2.62D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00689 0.01328 0.01493 0.01695 0.01724 Eigenvalues --- 0.02093 0.02100 0.02102 0.02133 0.02225 Eigenvalues --- 0.02317 0.02507 0.03381 0.03779 0.04494 Eigenvalues --- 0.05078 0.05298 0.06887 0.07470 0.08504 Eigenvalues --- 0.08946 0.09602 0.15026 0.15999 0.16001 Eigenvalues --- 0.16054 0.16310 0.20798 0.21997 0.22222 Eigenvalues --- 0.23997 0.31478 0.32462 0.32580 0.32602 Eigenvalues --- 0.34564 0.34873 0.34952 0.34983 0.36153 Eigenvalues --- 0.41623 0.42416 0.45626 0.46496 0.55764 Eigenvalues --- 0.59704 0.68619 0.94805 0.979201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.41285138D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71705 -0.89633 -0.05934 0.21366 0.02496 Iteration 1 RMS(Cart)= 0.00052676 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76788 0.00038 -0.00017 0.00008 -0.00009 2.76779 R2 2.75873 0.00001 -0.00002 0.00004 0.00003 2.75875 R3 2.58664 0.00011 -0.00005 -0.00006 -0.00011 2.58653 R4 2.75820 0.00003 0.00000 0.00003 0.00004 2.75824 R5 2.58763 0.00019 0.00015 -0.00012 0.00003 2.58766 R6 2.55761 0.00002 0.00003 0.00001 0.00004 2.55765 R7 2.05975 0.00000 -0.00002 0.00000 -0.00001 2.05974 R8 2.74027 0.00000 0.00001 -0.00001 0.00000 2.74027 R9 2.05897 0.00000 0.00002 0.00000 0.00002 2.05899 R10 2.55749 0.00002 0.00003 0.00001 0.00004 2.55753 R11 2.05898 0.00000 0.00002 0.00000 0.00002 2.05900 R12 2.05974 0.00000 -0.00002 0.00000 -0.00001 2.05972 R13 2.04857 -0.00001 -0.00013 0.00006 -0.00007 2.04850 R14 4.53109 0.00321 0.00000 0.00000 0.00000 4.53109 R15 2.05141 0.00001 0.00010 -0.00002 0.00007 2.05148 R16 2.04884 0.00000 -0.00011 0.00005 -0.00006 2.04879 R17 4.50210 0.00354 0.00000 0.00000 0.00000 4.50210 R18 2.05211 0.00001 0.00011 -0.00003 0.00008 2.05219 R19 2.68892 0.00011 0.00008 0.00006 0.00015 2.68907 R20 2.69268 0.00008 0.00003 0.00002 0.00005 2.69273 A1 2.05693 -0.00005 0.00008 -0.00002 0.00007 2.05699 A2 2.09471 0.00028 0.00009 0.00005 0.00014 2.09485 A3 2.11816 -0.00022 -0.00016 -0.00004 -0.00019 2.11797 A4 2.05736 -0.00005 0.00006 -0.00001 0.00005 2.05741 A5 2.09371 0.00025 0.00008 0.00004 0.00012 2.09383 A6 2.11848 -0.00019 -0.00013 -0.00004 -0.00017 2.11831 A7 2.12035 0.00002 -0.00010 0.00000 -0.00010 2.12025 A8 2.04254 -0.00001 0.00005 0.00001 0.00006 2.04260 A9 2.12018 -0.00001 0.00005 -0.00001 0.00003 2.12021 A10 2.10540 0.00003 0.00003 0.00001 0.00004 2.10544 A11 2.12377 -0.00002 0.00001 -0.00004 -0.00002 2.12375 A12 2.05401 -0.00001 -0.00004 0.00003 -0.00002 2.05399 A13 2.10543 0.00003 0.00003 0.00001 0.00004 2.10547 A14 2.05396 -0.00001 -0.00004 0.00003 -0.00002 2.05395 A15 2.12378 -0.00002 0.00001 -0.00004 -0.00003 2.12376 A16 2.12043 0.00002 -0.00010 0.00001 -0.00010 2.12033 A17 2.04240 -0.00001 0.00005 0.00001 0.00006 2.04246 A18 2.12025 -0.00001 0.00005 -0.00002 0.00003 2.12028 A19 2.11927 0.00007 0.00007 -0.00011 -0.00004 2.11923 A20 1.58063 0.00005 -0.00026 0.00001 -0.00025 1.58038 A21 2.17436 -0.00009 -0.00016 0.00005 -0.00011 2.17425 A22 1.99058 -0.00015 0.00046 0.00002 0.00049 1.99106 A23 1.94921 0.00000 -0.00002 0.00011 0.00009 1.94930 A24 1.41885 0.00011 0.00015 -0.00015 -0.00001 1.41885 A25 2.11860 0.00009 0.00008 -0.00012 -0.00003 2.11857 A26 1.58643 -0.00002 -0.00028 0.00003 -0.00026 1.58617 A27 2.17253 -0.00009 -0.00015 0.00005 -0.00010 2.17243 A28 1.98285 -0.00009 0.00048 0.00002 0.00051 1.98335 A29 1.94904 0.00000 -0.00003 0.00011 0.00008 1.94912 A30 1.42848 0.00010 0.00010 -0.00015 -0.00005 1.42843 A31 1.26886 -0.00062 0.00007 0.00005 0.00012 1.26899 A32 1.98732 0.00004 -0.00065 -0.00022 -0.00088 1.98644 A33 1.85837 0.00023 0.00056 0.00029 0.00084 1.85921 A34 1.98385 0.00004 -0.00056 -0.00021 -0.00077 1.98309 A35 1.85801 0.00022 0.00063 0.00026 0.00089 1.85890 A36 2.25793 -0.00012 0.00001 -0.00008 -0.00007 2.25786 D1 0.00100 0.00001 -0.00003 0.00000 -0.00003 0.00097 D2 2.96838 0.00008 0.00005 -0.00005 0.00000 2.96838 D3 -2.96790 -0.00005 -0.00013 0.00005 -0.00008 -2.96797 D4 -0.00052 0.00002 -0.00005 0.00000 -0.00005 -0.00057 D5 0.02263 -0.00005 -0.00014 -0.00010 -0.00024 0.02239 D6 -3.13484 -0.00004 -0.00002 -0.00017 -0.00019 -3.13503 D7 2.98908 0.00007 -0.00001 -0.00015 -0.00016 2.98892 D8 -0.16839 0.00008 0.00011 -0.00021 -0.00011 -0.16850 D9 2.87944 0.00014 0.00056 -0.00008 0.00049 2.87993 D10 0.80383 0.00027 0.00015 -0.00007 0.00008 0.80391 D11 -0.58895 0.00009 0.00014 0.00011 0.00025 -0.58871 D12 -0.08328 0.00006 0.00044 -0.00002 0.00041 -0.08286 D13 -2.15889 0.00018 0.00003 -0.00002 0.00000 -2.15888 D14 2.73151 0.00000 0.00001 0.00016 0.00017 2.73168 D15 -0.02406 0.00003 0.00018 0.00010 0.00028 -0.02379 D16 3.13343 0.00004 0.00007 0.00017 0.00024 3.13367 D17 -2.98883 -0.00008 0.00008 0.00014 0.00022 -2.98861 D18 0.16866 -0.00008 -0.00003 0.00021 0.00018 0.16884 D19 -2.87997 -0.00012 -0.00051 0.00006 -0.00045 -2.88042 D20 -0.80996 -0.00021 -0.00009 0.00007 -0.00002 -0.80999 D21 0.59878 -0.00009 -0.00016 -0.00009 -0.00025 0.59853 D22 0.08117 -0.00003 -0.00041 0.00002 -0.00039 0.08078 D23 2.15118 -0.00012 0.00001 0.00002 0.00003 2.15121 D24 -2.72326 0.00000 -0.00006 -0.00014 -0.00020 -2.72346 D25 0.02408 -0.00004 -0.00016 -0.00010 -0.00026 0.02382 D26 -3.12228 -0.00001 -0.00018 0.00000 -0.00018 -3.12246 D27 -3.13413 -0.00004 -0.00005 -0.00017 -0.00022 -3.13434 D28 0.00270 -0.00002 -0.00007 -0.00007 -0.00013 0.00256 D29 0.00024 0.00000 -0.00002 0.00000 -0.00002 0.00022 D30 3.13721 0.00003 -0.00004 0.00010 0.00006 3.13727 D31 -3.13677 -0.00002 0.00000 -0.00010 -0.00010 -3.13687 D32 0.00020 0.00000 -0.00002 0.00000 -0.00002 0.00018 D33 -0.02389 0.00004 0.00017 0.00010 0.00027 -0.02362 D34 3.13429 0.00003 0.00004 0.00018 0.00022 3.13450 D35 3.12250 0.00002 0.00019 0.00000 0.00019 3.12270 D36 -0.00250 0.00001 0.00007 0.00007 0.00014 -0.00236 D37 -0.88919 0.00019 -0.00015 0.00010 -0.00004 -0.88923 D38 1.00939 0.00001 -0.00062 -0.00007 -0.00069 1.00870 D39 -2.67902 0.00015 -0.00070 -0.00012 -0.00081 -2.67983 D40 -3.07304 0.00013 -0.00023 0.00022 -0.00002 -3.07306 D41 -1.17446 -0.00005 -0.00071 0.00004 -0.00067 -1.17513 D42 1.42031 0.00009 -0.00079 0.00000 -0.00079 1.41952 D43 1.29142 0.00008 -0.00028 0.00016 -0.00011 1.29131 D44 -3.09318 -0.00010 -0.00075 -0.00001 -0.00076 -3.09394 D45 -0.49841 0.00005 -0.00083 -0.00005 -0.00088 -0.49929 D46 0.88925 -0.00019 0.00009 -0.00009 0.00000 0.88925 D47 -1.01379 -0.00001 0.00069 0.00010 0.00079 -1.01300 D48 2.67956 -0.00015 0.00054 0.00017 0.00071 2.68027 D49 3.07301 -0.00013 0.00019 -0.00020 -0.00001 3.07299 D50 1.16997 0.00006 0.00078 -0.00001 0.00078 1.17075 D51 -1.41987 -0.00009 0.00064 0.00006 0.00070 -1.41918 D52 -1.28766 -0.00009 0.00020 -0.00014 0.00005 -1.28761 D53 3.09248 0.00009 0.00079 0.00005 0.00084 3.09333 D54 0.50264 -0.00005 0.00065 0.00011 0.00076 0.50341 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003338 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-1.069214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562717 -0.732651 0.436349 2 6 0 0.562502 0.732000 0.436601 3 6 0 1.747322 1.414822 -0.073676 4 6 0 2.827663 0.725622 -0.509208 5 6 0 2.828392 -0.724466 -0.508837 6 6 0 1.748718 -1.414535 -0.073216 7 6 0 -0.590180 -1.417772 0.709976 8 6 0 -0.591932 1.415782 0.710084 9 1 0 1.729310 2.504641 -0.074176 10 1 0 3.720535 1.232200 -0.874340 11 1 0 3.721861 -1.230295 -0.873560 12 1 0 1.731825 -2.504362 -0.073011 13 1 0 -0.686343 -2.474185 0.486713 14 1 0 -0.688510 2.472455 0.487500 15 16 0 -1.818553 0.011243 -0.772661 16 8 0 -1.322168 0.018392 -2.106253 17 8 0 -3.166248 0.012941 -0.309902 18 1 0 -1.353309 1.081806 1.408729 19 1 0 -1.356459 -1.082650 1.402099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464650 0.000000 3 C 2.505005 1.459598 0.000000 4 C 2.854928 2.454700 1.353448 0.000000 5 C 2.454939 2.854716 2.436110 1.450088 0.000000 6 C 1.459870 2.504922 2.829357 2.436079 1.353387 7 C 1.368735 2.454573 3.755212 4.214522 3.694972 8 C 2.454365 1.369331 2.467061 3.695487 4.214860 9 H 3.478740 2.182794 1.089968 2.135542 3.438611 10 H 3.943394 3.455711 2.137284 1.089570 2.181296 11 H 3.455966 3.943181 3.396361 2.181273 1.089574 12 H 2.182939 3.478658 3.919215 3.438594 2.135517 13 H 2.143742 3.441184 4.621811 4.855807 4.050432 14 H 3.441059 2.144016 2.714182 4.050719 4.856088 15 S 2.772280 2.766085 3.895392 4.708192 4.712215 16 O 3.252950 3.244583 3.937405 4.502424 4.508960 17 O 3.875304 3.870128 5.115100 6.039422 6.043100 18 H 2.812282 2.176632 3.452873 4.613662 4.942297 19 H 2.176789 2.812037 4.248380 4.942653 4.614428 6 7 8 9 10 6 C 0.000000 7 C 2.466546 0.000000 8 C 3.755382 2.833554 0.000000 9 H 3.919224 4.623879 2.681201 0.000000 10 H 3.396331 5.302328 4.597986 2.494864 0.000000 11 H 2.137238 4.597438 5.302684 4.308018 2.462495 12 H 1.089959 2.680570 4.623918 5.009004 4.308015 13 H 2.714020 1.084022 3.897519 5.562256 5.916953 14 H 4.622032 3.897824 1.084172 2.482412 4.778339 15 S 3.904804 2.397749 2.382407 4.392294 5.672969 16 O 3.951817 3.244921 3.227646 4.429706 5.331022 17 O 5.123534 3.118207 3.104101 5.498239 7.016621 18 H 4.248582 2.705274 1.085974 3.704862 5.565870 19 H 3.453813 1.085598 2.702878 4.956815 6.026323 11 12 13 14 15 11 H 0.000000 12 H 2.494869 0.000000 13 H 4.778061 2.482285 0.000000 14 H 5.917281 5.562455 4.946641 0.000000 15 S 5.678714 4.407150 3.007537 2.987067 0.000000 16 O 5.340504 4.452554 3.652490 3.626500 1.422995 17 O 7.022065 5.512174 3.601434 3.581096 1.424932 18 H 6.025944 4.957237 3.733635 1.795697 2.474070 19 H 5.566844 3.706037 1.795371 3.731142 2.477845 16 17 18 19 16 O 0.000000 17 O 2.574400 0.000000 18 H 3.672454 2.717152 0.000000 19 H 3.677227 2.721508 2.164468 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 -0.655240 0.741072 0.645916 2 6 0 -0.649705 -0.723502 0.659712 3 6 0 -1.792146 -1.415954 0.071694 4 6 0 -2.840772 -0.735333 -0.446921 5 6 0 -2.846810 0.714684 -0.460000 6 6 0 -1.803883 1.413261 0.045915 7 6 0 0.472420 1.433568 0.995588 8 6 0 0.484485 -1.399838 1.021997 9 1 0 -1.770174 -2.505646 0.082561 10 1 0 -3.703136 -1.248994 -0.870765 11 1 0 -3.713489 1.213381 -0.892829 12 1 0 -1.791021 2.503110 0.037270 13 1 0 0.580582 2.488344 0.770087 14 1 0 0.600714 -2.458036 0.816723 15 16 0 1.809712 -0.003365 -0.381392 16 8 0 1.410818 -0.024584 -1.747169 17 8 0 3.120525 0.004876 0.177298 18 1 0 1.192276 -1.056350 1.770588 19 1 0 1.188008 1.107953 1.744208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9856876 0.7022011 0.6568646 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6115598353 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000071 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.384503052180E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0001 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 -0.000011461 -0.000016196 -0.000000879 2 6 -0.000004735 0.000011699 -0.000002667 3 6 0.000018909 0.000013882 -0.000001472 4 6 -0.000004484 -0.000000331 -0.000000273 5 6 -0.000003946 0.000000304 -0.000000735 6 6 0.000017105 -0.000014237 -0.000000592 7 6 0.001719739 -0.002022634 0.002117175 8 6 0.001920864 0.002232503 0.002377530 9 1 0.000001964 0.000000773 0.000004136 10 1 -0.000002015 0.000002757 -0.000002411 11 1 -0.000002117 -0.000002622 -0.000002345 12 1 0.000002145 -0.000000724 0.000004578 13 1 0.000017271 -0.000010833 -0.000010103 14 1 0.000014949 0.000011839 -0.000010107 15 16 -0.003670701 -0.000213940 -0.004391516 16 8 0.000008666 0.000001597 -0.000055241 17 8 -0.000041620 0.000004157 -0.000009698 18 1 0.000009380 -0.000006560 -0.000007397 19 1 0.000010086 0.000008566 -0.000007982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004391516 RMS 0.001014550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003547021 RMS 0.000471118 Search for a local minimum. Step number 25 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.69D-07 DEPred=-1.07D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.54D-03 DXMaxT set to 2.62D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00688 0.01303 0.01494 0.01692 0.01711 Eigenvalues --- 0.02089 0.02100 0.02102 0.02132 0.02144 Eigenvalues --- 0.02284 0.02506 0.03323 0.03814 0.04415 Eigenvalues --- 0.05076 0.05297 0.05841 0.07239 0.08503 Eigenvalues --- 0.08936 0.09211 0.15064 0.15999 0.16001 Eigenvalues --- 0.16073 0.17802 0.20797 0.21751 0.21997 Eigenvalues --- 0.23994 0.31645 0.32579 0.32601 0.32985 Eigenvalues --- 0.34540 0.34873 0.34955 0.34983 0.35992 Eigenvalues --- 0.41623 0.42977 0.45626 0.46485 0.57079 Eigenvalues --- 0.61027 0.68422 0.88509 0.972951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.86671280D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50168 -0.64974 0.07881 0.12830 -0.05905 Iteration 1 RMS(Cart)= 0.00019906 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76779 0.00040 -0.00001 0.00002 0.00000 2.76779 R2 2.75875 0.00002 0.00003 0.00000 0.00003 2.75878 R3 2.58653 0.00019 -0.00002 0.00002 0.00000 2.58654 R4 2.75824 0.00002 0.00003 0.00000 0.00003 2.75827 R5 2.58766 0.00019 -0.00003 0.00005 0.00002 2.58768 R6 2.55765 -0.00001 0.00002 -0.00002 0.00000 2.55765 R7 2.05974 0.00000 0.00000 -0.00001 -0.00001 2.05973 R8 2.74027 0.00000 0.00001 -0.00001 0.00000 2.74027 R9 2.05899 0.00000 0.00001 0.00000 0.00001 2.05900 R10 2.55753 -0.00001 0.00002 -0.00002 0.00000 2.55753 R11 2.05900 0.00000 0.00001 0.00000 0.00001 2.05900 R12 2.05972 0.00000 0.00000 -0.00001 -0.00001 2.05971 R13 2.04850 0.00001 -0.00001 0.00003 0.00002 2.04853 R14 4.53109 0.00321 0.00000 0.00000 0.00000 4.53109 R15 2.05148 -0.00001 0.00002 -0.00004 -0.00002 2.05146 R16 2.04879 0.00001 -0.00001 0.00003 0.00003 2.04882 R17 4.50210 0.00355 0.00000 0.00000 0.00000 4.50210 R18 2.05219 -0.00001 0.00002 -0.00004 -0.00002 2.05217 R19 2.68907 0.00005 0.00007 0.00003 0.00010 2.68917 R20 2.69273 0.00004 0.00004 0.00001 0.00005 2.69278 A1 2.05699 -0.00006 0.00002 -0.00001 0.00002 2.05701 A2 2.09485 0.00026 0.00005 -0.00003 0.00002 2.09487 A3 2.11797 -0.00018 -0.00007 0.00004 -0.00003 2.11793 A4 2.05741 -0.00006 0.00002 -0.00001 0.00001 2.05742 A5 2.09383 0.00024 0.00005 -0.00003 0.00002 2.09385 A6 2.11831 -0.00016 -0.00007 0.00004 -0.00003 2.11828 A7 2.12025 0.00003 -0.00004 0.00001 -0.00003 2.12022 A8 2.04260 -0.00002 0.00002 0.00000 0.00002 2.04263 A9 2.12021 -0.00002 0.00002 -0.00001 0.00001 2.12023 A10 2.10544 0.00003 0.00002 0.00000 0.00002 2.10547 A11 2.12375 -0.00002 -0.00001 -0.00002 -0.00003 2.12371 A12 2.05399 -0.00001 -0.00001 0.00002 0.00001 2.05400 A13 2.10547 0.00003 0.00002 0.00000 0.00002 2.10550 A14 2.05395 -0.00001 -0.00001 0.00002 0.00001 2.05395 A15 2.12376 -0.00002 -0.00001 -0.00002 -0.00003 2.12373 A16 2.12033 0.00003 -0.00004 0.00001 -0.00003 2.12030 A17 2.04246 -0.00002 0.00002 0.00000 0.00002 2.04249 A18 2.12028 -0.00002 0.00002 -0.00001 0.00001 2.12029 A19 2.11923 0.00008 -0.00006 -0.00007 -0.00013 2.11910 A20 1.58038 0.00006 -0.00008 0.00004 -0.00004 1.58034 A21 2.17425 -0.00008 -0.00005 0.00003 -0.00002 2.17423 A22 1.99106 -0.00017 0.00017 -0.00002 0.00015 1.99122 A23 1.94930 0.00000 0.00009 0.00004 0.00013 1.94943 A24 1.41885 0.00011 -0.00003 0.00001 -0.00002 1.41882 A25 2.11857 0.00008 -0.00006 -0.00006 -0.00013 2.11844 A26 1.58617 0.00000 -0.00008 0.00003 -0.00005 1.58612 A27 2.17243 -0.00008 -0.00004 0.00003 -0.00001 2.17242 A28 1.98335 -0.00011 0.00017 -0.00003 0.00015 1.98350 A29 1.94912 -0.00001 0.00009 0.00003 0.00012 1.94923 A30 1.42843 0.00010 -0.00003 0.00001 -0.00002 1.42841 A31 1.26899 -0.00063 0.00005 -0.00002 0.00003 1.26902 A32 1.98644 0.00006 -0.00022 -0.00001 -0.00023 1.98622 A33 1.85921 0.00021 0.00023 0.00017 0.00040 1.85961 A34 1.98309 0.00006 -0.00020 -0.00002 -0.00022 1.98287 A35 1.85890 0.00021 0.00022 0.00011 0.00033 1.85923 A36 2.25786 -0.00013 -0.00003 -0.00015 -0.00018 2.25768 D1 0.00097 0.00001 0.00000 0.00001 0.00000 0.00097 D2 2.96838 0.00008 0.00002 0.00002 0.00003 2.96841 D3 -2.96797 -0.00005 -0.00002 -0.00001 -0.00003 -2.96800 D4 -0.00057 0.00002 0.00000 0.00001 0.00000 -0.00057 D5 0.02239 -0.00005 -0.00016 -0.00008 -0.00024 0.02215 D6 -3.13503 -0.00004 -0.00015 -0.00002 -0.00017 -3.13520 D7 2.98892 0.00007 -0.00013 -0.00008 -0.00021 2.98872 D8 -0.16850 0.00007 -0.00012 -0.00002 -0.00013 -0.16863 D9 2.87993 0.00013 0.00013 -0.00002 0.00011 2.88004 D10 0.80391 0.00027 0.00000 0.00000 0.00000 0.80391 D11 -0.58871 0.00009 0.00009 -0.00003 0.00006 -0.58865 D12 -0.08286 0.00005 0.00010 -0.00002 0.00008 -0.08279 D13 -2.15888 0.00019 -0.00003 -0.00001 -0.00003 -2.15892 D14 2.73168 0.00000 0.00006 -0.00004 0.00002 2.73171 D15 -0.02379 0.00003 0.00016 0.00007 0.00024 -0.02355 D16 3.13367 0.00003 0.00015 0.00001 0.00017 3.13384 D17 -2.98861 -0.00008 0.00013 0.00007 0.00020 -2.98841 D18 0.16884 -0.00008 0.00012 0.00001 0.00013 0.16897 D19 -2.88042 -0.00011 -0.00013 0.00002 -0.00011 -2.88053 D20 -0.80999 -0.00021 0.00000 -0.00001 0.00000 -0.80999 D21 0.59853 -0.00008 -0.00008 0.00002 -0.00006 0.59847 D22 0.08078 -0.00002 -0.00010 0.00003 -0.00007 0.08070 D23 2.15121 -0.00013 0.00003 0.00000 0.00003 2.15124 D24 -2.72346 0.00000 -0.00005 0.00003 -0.00002 -2.72348 D25 0.02382 -0.00004 -0.00017 -0.00008 -0.00025 0.02357 D26 -3.12246 -0.00001 -0.00010 -0.00011 -0.00021 -3.12267 D27 -3.13434 -0.00004 -0.00016 -0.00002 -0.00017 -3.13451 D28 0.00256 -0.00001 -0.00009 -0.00005 -0.00014 0.00243 D29 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D30 3.13727 0.00002 0.00006 -0.00003 0.00003 3.13730 D31 -3.13687 -0.00002 -0.00007 0.00003 -0.00004 -3.13691 D32 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D33 -0.02362 0.00004 0.00017 0.00008 0.00025 -0.02337 D34 3.13450 0.00003 0.00016 0.00002 0.00017 3.13468 D35 3.12270 0.00002 0.00010 0.00011 0.00022 3.12291 D36 -0.00236 0.00001 0.00009 0.00005 0.00014 -0.00222 D37 -0.88923 0.00019 0.00001 -0.00002 0.00000 -0.88923 D38 1.00870 0.00001 -0.00015 -0.00004 -0.00019 1.00851 D39 -2.67983 0.00016 -0.00017 -0.00009 -0.00027 -2.68010 D40 -3.07306 0.00012 0.00007 0.00005 0.00012 -3.07294 D41 -1.17513 -0.00005 -0.00009 0.00002 -0.00007 -1.17520 D42 1.41952 0.00010 -0.00012 -0.00003 -0.00014 1.41938 D43 1.29131 0.00008 -0.00001 0.00000 -0.00001 1.29130 D44 -3.09394 -0.00009 -0.00018 -0.00002 -0.00020 -3.09414 D45 -0.49929 0.00006 -0.00020 -0.00007 -0.00028 -0.49957 D46 0.88925 -0.00017 -0.00001 0.00001 0.00000 0.88925 D47 -1.01300 -0.00001 0.00017 0.00003 0.00020 -1.01279 D48 2.68027 -0.00015 0.00019 0.00016 0.00035 2.68062 D49 3.07299 -0.00011 -0.00007 -0.00005 -0.00012 3.07288 D50 1.17075 0.00005 0.00012 -0.00003 0.00008 1.17083 D51 -1.41918 -0.00009 0.00014 0.00010 0.00023 -1.41895 D52 -1.28761 -0.00008 0.00002 -0.00002 0.00000 -1.28761 D53 3.09333 0.00009 0.00020 0.00000 0.00020 3.09353 D54 0.50341 -0.00006 0.00022 0.00013 0.00035 0.50376 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.263965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.4599 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3687 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3693 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3534 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4501 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3534 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3977 -DE/DX = 0.0032 ! ! R15 R(7,19) 1.0856 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0842 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3824 -DE/DX = 0.0035 ! ! R18 R(8,18) 1.086 -DE/DX = 0.0 ! ! R19 R(15,16) 1.423 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4249 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.8569 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 120.026 -DE/DX = 0.0003 ! ! A3 A(6,1,7) 121.3505 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 117.8809 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.9678 -DE/DX = 0.0002 ! ! A6 A(3,2,8) 121.3704 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.4816 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.0326 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4794 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.633 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6817 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.6848 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6348 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.6825 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6822 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.486 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.0246 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4831 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.4228 -DE/DX = 0.0001 ! ! A20 A(1,7,15) 90.5491 -DE/DX = 0.0001 ! ! A21 A(1,7,19) 124.5751 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 114.0795 -DE/DX = -0.0002 ! ! A23 A(13,7,19) 111.6865 -DE/DX = 0.0 ! ! A24 A(15,7,19) 81.294 -DE/DX = 0.0001 ! ! A25 A(2,8,14) 121.385 -DE/DX = 0.0001 ! ! A26 A(2,8,15) 90.8808 -DE/DX = 0.0 ! ! A27 A(2,8,18) 124.471 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 113.6378 -DE/DX = -0.0001 ! ! A29 A(14,8,18) 111.6762 -DE/DX = 0.0 ! ! A30 A(15,8,18) 81.843 -DE/DX = 0.0001 ! ! A31 A(7,15,8) 72.7075 -DE/DX = -0.0006 ! ! A32 A(7,15,16) 113.8149 -DE/DX = 0.0001 ! ! A33 A(7,15,17) 106.5248 -DE/DX = 0.0002 ! ! A34 A(8,15,16) 113.6224 -DE/DX = 0.0001 ! ! A35 A(8,15,17) 106.5072 -DE/DX = 0.0002 ! ! A36 A(16,15,17) 129.366 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0557 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.0754 -DE/DX = 0.0001 ! ! D3 D(7,1,2,3) -170.0523 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -0.0326 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2827 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6241 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.2527 -DE/DX = 0.0001 ! ! D8 D(7,1,6,12) -9.6541 -DE/DX = 0.0001 ! ! D9 D(2,1,7,13) 165.0078 -DE/DX = 0.0001 ! ! D10 D(2,1,7,15) 46.0607 -DE/DX = 0.0003 ! ! D11 D(2,1,7,19) -33.7305 -DE/DX = 0.0001 ! ! D12 D(6,1,7,13) -4.7478 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.6948 -DE/DX = 0.0002 ! ! D14 D(6,1,7,19) 156.514 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.3628 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.546 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.235 -DE/DX = -0.0001 ! ! D18 D(8,2,3,9) 9.6738 -DE/DX = -0.0001 ! ! D19 D(1,2,8,14) -165.0358 -DE/DX = -0.0001 ! ! D20 D(1,2,8,15) -46.4087 -DE/DX = -0.0002 ! ! D21 D(1,2,8,18) 34.2932 -DE/DX = -0.0001 ! ! D22 D(3,2,8,14) 4.6282 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.2553 -DE/DX = -0.0001 ! ! D24 D(3,2,8,18) -156.0428 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.3646 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.9038 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5846 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1469 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0125 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7523 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7295 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0103 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.3534 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5938 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.9173 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1355 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.9491 -DE/DX = 0.0002 ! ! D38 D(1,7,15,16) 57.7943 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.5432 -DE/DX = 0.0002 ! ! D40 D(13,7,15,8) -176.0733 -DE/DX = 0.0001 ! ! D41 D(13,7,15,16) -67.3299 -DE/DX = -0.0001 ! ! D42 D(13,7,15,17) 81.3326 -DE/DX = 0.0001 ! ! D43 D(19,7,15,8) 73.9868 -DE/DX = 0.0001 ! ! D44 D(19,7,15,16) -177.2699 -DE/DX = -0.0001 ! ! D45 D(19,7,15,17) -28.6073 -DE/DX = 0.0001 ! ! D46 D(2,8,15,7) 50.9505 -DE/DX = -0.0002 ! ! D47 D(2,8,15,16) -58.0404 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 153.568 -DE/DX = -0.0002 ! ! D49 D(14,8,15,7) 176.0696 -DE/DX = -0.0001 ! ! D50 D(14,8,15,16) 67.0788 -DE/DX = 0.0001 ! ! D51 D(14,8,15,17) -81.3129 -DE/DX = -0.0001 ! ! D52 D(18,8,15,7) -73.7745 -DE/DX = -0.0001 ! ! D53 D(18,8,15,16) 177.2347 -DE/DX = 0.0001 ! ! D54 D(18,8,15,17) 28.843 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562717 -0.732651 0.436349 2 6 0 0.562502 0.732000 0.436601 3 6 0 1.747322 1.414822 -0.073676 4 6 0 2.827663 0.725622 -0.509208 5 6 0 2.828392 -0.724466 -0.508837 6 6 0 1.748718 -1.414535 -0.073216 7 6 0 -0.590180 -1.417772 0.709976 8 6 0 -0.591932 1.415782 0.710084 9 1 0 1.729310 2.504641 -0.074176 10 1 0 3.720535 1.232200 -0.874340 11 1 0 3.721861 -1.230295 -0.873560 12 1 0 1.731825 -2.504362 -0.073011 13 1 0 -0.686343 -2.474185 0.486713 14 1 0 -0.688510 2.472455 0.487500 15 16 0 -1.818553 0.011243 -0.772661 16 8 0 -1.322168 0.018392 -2.106253 17 8 0 -3.166248 0.012941 -0.309902 18 1 0 -1.353309 1.081806 1.408729 19 1 0 -1.356459 -1.082650 1.402099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464650 0.000000 3 C 2.505005 1.459598 0.000000 4 C 2.854928 2.454700 1.353448 0.000000 5 C 2.454939 2.854716 2.436110 1.450088 0.000000 6 C 1.459870 2.504922 2.829357 2.436079 1.353387 7 C 1.368735 2.454573 3.755212 4.214522 3.694972 8 C 2.454365 1.369331 2.467061 3.695487 4.214860 9 H 3.478740 2.182794 1.089968 2.135542 3.438611 10 H 3.943394 3.455711 2.137284 1.089570 2.181296 11 H 3.455966 3.943181 3.396361 2.181273 1.089574 12 H 2.182939 3.478658 3.919215 3.438594 2.135517 13 H 2.143742 3.441184 4.621811 4.855807 4.050432 14 H 3.441059 2.144016 2.714182 4.050719 4.856088 15 S 2.772280 2.766085 3.895392 4.708192 4.712215 16 O 3.252950 3.244583 3.937405 4.502424 4.508960 17 O 3.875304 3.870128 5.115100 6.039422 6.043100 18 H 2.812282 2.176632 3.452873 4.613662 4.942297 19 H 2.176789 2.812037 4.248380 4.942653 4.614428 6 7 8 9 10 6 C 0.000000 7 C 2.466546 0.000000 8 C 3.755382 2.833554 0.000000 9 H 3.919224 4.623879 2.681201 0.000000 10 H 3.396331 5.302328 4.597986 2.494864 0.000000 11 H 2.137238 4.597438 5.302684 4.308018 2.462495 12 H 1.089959 2.680570 4.623918 5.009004 4.308015 13 H 2.714020 1.084022 3.897519 5.562256 5.916953 14 H 4.622032 3.897824 1.084172 2.482412 4.778339 15 S 3.904804 2.397749 2.382407 4.392294 5.672969 16 O 3.951817 3.244921 3.227646 4.429706 5.331022 17 O 5.123534 3.118207 3.104101 5.498239 7.016621 18 H 4.248582 2.705274 1.085974 3.704862 5.565870 19 H 3.453813 1.085598 2.702878 4.956815 6.026323 11 12 13 14 15 11 H 0.000000 12 H 2.494869 0.000000 13 H 4.778061 2.482285 0.000000 14 H 5.917281 5.562455 4.946641 0.000000 15 S 5.678714 4.407150 3.007537 2.987067 0.000000 16 O 5.340504 4.452554 3.652490 3.626500 1.422995 17 O 7.022065 5.512174 3.601434 3.581096 1.424932 18 H 6.025944 4.957237 3.733635 1.795697 2.474070 19 H 5.566844 3.706037 1.795371 3.731142 2.477845 16 17 18 19 16 O 0.000000 17 O 2.574400 0.000000 18 H 3.672454 2.717152 0.000000 19 H 3.677227 2.721508 2.164468 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 -0.655240 0.741072 0.645916 2 6 0 -0.649705 -0.723502 0.659712 3 6 0 -1.792146 -1.415954 0.071694 4 6 0 -2.840772 -0.735333 -0.446921 5 6 0 -2.846810 0.714684 -0.460000 6 6 0 -1.803883 1.413261 0.045915 7 6 0 0.472420 1.433568 0.995588 8 6 0 0.484485 -1.399838 1.021997 9 1 0 -1.770174 -2.505646 0.082561 10 1 0 -3.703136 -1.248994 -0.870765 11 1 0 -3.713489 1.213381 -0.892829 12 1 0 -1.791021 2.503110 0.037270 13 1 0 0.580582 2.488344 0.770087 14 1 0 0.600714 -2.458036 0.816723 15 16 0 1.809712 -0.003365 -0.381392 16 8 0 1.410818 -0.024584 -1.747169 17 8 0 3.120525 0.004876 0.177298 18 1 0 1.192276 -1.056350 1.770588 19 1 0 1.188008 1.107953 1.744208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9856876 0.7022011 0.6568646 ********************************************************************** 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 -- -1.17830 -1.10913 -1.09253 -1.03203 -0.99834 Alpha occ. eigenvalues -- -0.91125 -0.85812 -0.78192 -0.73652 -0.73078 Alpha occ. eigenvalues -- -0.64119 -0.62042 -0.60214 -0.55347 -0.55240 Alpha occ. eigenvalues -- -0.54170 -0.53756 -0.53245 -0.52107 -0.51118 Alpha occ. eigenvalues -- -0.48226 -0.46660 -0.44301 -0.43402 -0.43078 Alpha occ. eigenvalues -- -0.41496 -0.40066 -0.33036 -0.32916 Alpha virt. eigenvalues -- -0.05339 -0.01522 0.01716 0.02757 0.04442 Alpha virt. eigenvalues -- 0.08176 0.10317 0.12970 0.13345 0.14699 Alpha virt. eigenvalues -- 0.15883 0.17062 0.17680 0.18382 0.19688 Alpha virt. eigenvalues -- 0.19762 0.20234 0.20416 0.20828 0.21376 Alpha virt. eigenvalues -- 0.21494 0.21505 0.22077 0.29196 0.29619 Alpha virt. eigenvalues -- 0.30335 0.30593 0.34022 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17830 -1.10913 -1.09253 -1.03203 -0.99834 1 1 C 1S 0.05974 0.41270 -0.05954 -0.24987 -0.30283 2 1PX 0.02490 -0.02801 0.00195 -0.18499 -0.00067 3 1PY -0.00986 -0.05916 0.00529 0.02433 -0.20428 4 1PZ -0.00319 -0.03192 -0.00467 -0.06776 0.01962 5 2 C 1S 0.06032 0.41286 -0.05911 -0.25051 0.30161 6 1PX 0.02525 -0.02840 0.00208 -0.18503 0.00188 7 1PY 0.00960 0.05825 -0.00564 -0.02662 -0.20465 8 1PZ -0.00348 -0.03314 -0.00468 -0.06726 -0.01612 9 3 C 1S 0.01808 0.32693 -0.04683 0.17533 0.38053 10 1PX 0.00957 0.01650 -0.00015 -0.15229 0.03724 11 1PY 0.00709 0.11603 -0.01584 0.06286 0.00368 12 1PZ 0.00273 0.00699 -0.00175 -0.07132 0.01773 13 4 C 1S 0.00849 0.29642 -0.04513 0.38818 0.17246 14 1PX 0.00566 0.09839 -0.01345 0.03786 0.07628 15 1PY 0.00162 0.04507 -0.00689 0.06432 -0.11836 16 1PZ 0.00229 0.04813 -0.00712 0.01971 0.03820 17 5 C 1S 0.00846 0.29639 -0.04523 0.38841 -0.17144 18 1PX 0.00564 0.09874 -0.01357 0.03852 -0.07532 19 1PY -0.00155 -0.04339 0.00658 -0.06347 -0.11987 20 1PZ 0.00231 0.04890 -0.00726 0.02091 -0.03602 21 6 C 1S 0.01784 0.32679 -0.04716 0.17597 -0.38033 22 1PX 0.00946 0.01739 -0.00041 -0.15162 -0.03780 23 1PY -0.00697 -0.11572 0.01581 -0.06541 0.00292 24 1PZ 0.00282 0.00905 -0.00206 -0.07008 -0.01801 25 7 C 1S 0.06514 0.20132 -0.05171 -0.31570 -0.30522 26 1PX 0.00763 -0.08829 -0.00003 0.05412 0.10077 27 1PY -0.02652 -0.06644 0.01378 0.08027 0.00011 28 1PZ -0.01729 -0.02986 -0.00595 0.00912 0.03581 29 8 C 1S 0.06674 0.20150 -0.05156 -0.31689 0.30427 30 1PX 0.00795 -0.08893 -0.00031 0.05502 -0.10034 31 1PY 0.02645 0.06510 -0.01388 -0.07960 -0.00173 32 1PZ -0.01847 -0.03107 -0.00604 0.01063 -0.03563 33 9 H 1S 0.00613 0.09996 -0.01477 0.04586 0.17389 34 10 H 1S 0.00151 0.08404 -0.01332 0.14427 0.06939 35 11 H 1S 0.00150 0.08403 -0.01335 0.14436 -0.06897 36 12 H 1S 0.00600 0.09992 -0.01493 0.04615 -0.17389 37 13 H 1S 0.02198 0.06560 -0.01735 -0.10579 -0.14123 38 14 H 1S 0.02274 0.06568 -0.01726 -0.10632 0.14096 39 15 S 1S 0.63443 -0.02822 -0.00742 -0.02037 0.00013 40 1PX 0.15110 -0.11878 -0.30379 0.09488 -0.00056 41 1PY -0.00280 -0.00042 -0.00552 -0.00026 -0.04705 42 1PZ -0.14305 -0.00095 -0.36768 -0.07139 0.00143 43 1D 0 0.04193 0.00534 0.07588 0.00354 -0.00004 44 1D+1 0.07491 -0.01511 -0.00902 0.01577 -0.00020 45 1D-1 0.00189 -0.00009 0.00140 0.00030 -0.00354 46 1D+2 0.05240 -0.01235 -0.04316 0.00722 0.00000 47 1D-2 0.00118 -0.00016 -0.00012 0.00013 0.00423 48 16 O 1S 0.44609 0.02071 0.58766 0.06149 -0.00111 49 1PX 0.09879 -0.01883 0.03046 0.02561 -0.00026 50 1PY 0.00367 0.00004 0.00282 0.00027 -0.01116 51 1PZ 0.24461 0.00844 0.18099 0.00511 0.00002 52 17 O 1S 0.42882 -0.15571 -0.57031 0.08845 -0.00040 53 1PX -0.22637 0.04731 0.17828 -0.00898 -0.00001 54 1PY -0.00200 0.00040 0.00069 -0.00026 -0.01124 55 1PZ -0.12495 0.03191 0.04488 -0.03035 0.00035 56 18 H 1S 0.03863 0.07035 -0.03711 -0.14308 0.09342 57 19 H 1S 0.03809 0.07031 -0.03697 -0.14273 -0.09364 6 7 8 9 10 O O O O O Eigenvalues -- -0.91125 -0.85812 -0.78192 -0.73652 -0.73078 1 1 C 1S -0.13264 -0.19618 0.20758 -0.20920 -0.03666 2 1PX -0.15778 0.21411 0.04113 0.13668 -0.02583 3 1PY -0.08788 0.07204 -0.31014 -0.12141 -0.05027 4 1PZ -0.05934 0.08413 0.03548 0.06717 -0.05539 5 2 C 1S 0.13109 -0.19754 0.20790 0.21107 -0.02290 6 1PX 0.15889 0.21414 0.03871 -0.13280 -0.03607 7 1PY -0.08561 -0.06788 0.31085 -0.12738 0.04094 8 1PZ 0.06106 0.08527 0.02971 -0.06069 -0.06154 9 3 C 1S -0.28431 -0.18880 -0.28885 0.12616 0.04433 10 1PX 0.16663 -0.14976 0.01841 0.26018 -0.00211 11 1PY -0.01193 -0.01800 0.19882 -0.01055 0.01019 12 1PZ 0.07835 -0.08089 0.01218 0.13296 -0.01141 13 4 C 1S -0.28136 0.29512 0.10100 -0.24204 -0.04139 14 1PX -0.06536 -0.15441 -0.10820 0.06522 0.05817 15 1PY 0.18607 0.11495 0.20173 0.15125 -0.02600 16 1PZ -0.03441 -0.07908 -0.05262 0.03234 0.02415 17 5 C 1S 0.28272 0.29376 0.10130 0.24459 -0.02464 18 1PX 0.06343 -0.15358 -0.10655 -0.07055 0.05284 19 1PY 0.18684 -0.11853 -0.20336 0.14797 0.03715 20 1PZ 0.03081 -0.07702 -0.04895 -0.03670 0.02104 21 6 C 1S 0.28385 -0.18941 -0.28887 -0.12895 0.03493 22 1PX -0.16736 -0.14875 0.01974 -0.25955 -0.01987 23 1PY -0.01469 0.01531 -0.19843 -0.01406 -0.01141 24 1PZ -0.07852 -0.08057 0.01565 -0.13168 -0.02014 25 7 C 1S -0.35709 0.28073 -0.16949 0.24811 -0.07533 26 1PX 0.03163 0.10658 -0.06054 0.19850 0.07492 27 1PY -0.00137 0.01076 -0.17570 0.07191 -0.04924 28 1PZ 0.00347 0.04984 -0.01117 0.08944 -0.04014 29 8 C 1S 0.35744 0.27936 -0.16952 -0.24115 -0.09404 30 1PX -0.03099 0.10717 -0.06227 -0.20329 0.06194 31 1PY -0.00195 -0.00894 0.17506 0.06506 0.05468 32 1PZ -0.00317 0.05016 -0.01468 -0.08767 -0.04908 33 9 H 1S -0.11757 -0.07444 -0.24936 0.06738 0.01268 34 10 H 1S -0.13803 0.18914 0.05251 -0.19188 -0.04571 35 11 H 1S 0.13876 0.18837 0.05272 0.19485 -0.03213 36 12 H 1S 0.11738 -0.07470 -0.24939 -0.06793 0.00775 37 13 H 1S -0.16233 0.13488 -0.18220 0.16168 -0.05421 38 14 H 1S 0.16259 0.13422 -0.18227 -0.15692 -0.06641 39 15 S 1S 0.00081 0.09011 -0.00440 -0.01792 0.50545 40 1PX -0.00103 -0.07708 -0.00503 0.00285 -0.06647 41 1PY -0.06656 0.00012 0.00089 0.08795 0.00387 42 1PZ 0.00192 0.06940 -0.00315 -0.00396 0.05671 43 1D 0 0.00005 0.00193 -0.00229 0.00008 -0.00670 44 1D+1 -0.00027 -0.01176 0.00045 0.00048 -0.00972 45 1D-1 -0.00560 -0.00021 0.00007 0.00656 -0.00011 46 1D+2 -0.00005 -0.01054 0.00627 0.00039 -0.00922 47 1D-2 0.00503 -0.00012 -0.00001 -0.00113 -0.00017 48 16 O 1S -0.00118 -0.05721 -0.00749 0.01744 -0.49903 49 1PX -0.00029 -0.01643 -0.00465 -0.00187 0.06035 50 1PY -0.01738 0.00004 0.00044 0.03371 0.00554 51 1PZ 0.00039 0.02220 0.00300 -0.01008 0.28144 52 17 O 1S -0.00123 -0.11743 0.02581 0.01791 -0.49814 53 1PX -0.00015 -0.02742 0.00526 0.00934 -0.26821 54 1PY -0.01971 0.00005 0.00035 0.04391 0.00013 55 1PZ 0.00059 0.02647 -0.00350 0.00225 -0.09521 56 18 H 1S 0.14641 0.19310 -0.08318 -0.20657 -0.02439 57 19 H 1S -0.14594 0.19373 -0.08299 0.20870 -0.00860 11 12 13 14 15 O O O O O Eigenvalues -- -0.64119 -0.62042 -0.60214 -0.55347 -0.55240 1 1 C 1S -0.09162 -0.03483 0.20571 0.06431 0.02332 2 1PX -0.15500 0.12091 0.15282 -0.21527 0.02272 3 1PY -0.09183 -0.24076 0.08035 -0.07147 0.00781 4 1PZ -0.04498 0.09919 0.06140 0.18212 -0.08806 5 2 C 1S -0.09158 -0.03404 -0.20578 0.05391 -0.04502 6 1PX -0.15588 0.11984 -0.15289 -0.21238 0.05607 7 1PY 0.08979 0.24318 0.07920 0.07077 -0.02125 8 1PZ -0.04660 0.09518 -0.06210 0.20182 0.02792 9 3 C 1S -0.01444 0.07893 0.18154 0.00674 -0.01937 10 1PX -0.05206 -0.24442 0.02887 0.02703 -0.01797 11 1PY 0.28282 -0.10867 -0.21275 -0.05856 -0.10453 12 1PZ -0.01549 -0.10719 0.01591 0.17690 -0.01855 13 4 C 1S -0.03431 -0.02831 -0.19131 -0.01819 -0.00417 14 1PX 0.29684 0.09261 0.13406 -0.18565 -0.02558 15 1PY 0.14393 -0.29076 0.08705 -0.02535 -0.00133 16 1PZ 0.15205 0.05396 0.06562 0.03061 -0.02703 17 5 C 1S -0.03436 -0.02933 0.19119 -0.01597 0.01124 18 1PX 0.29806 0.09089 -0.13423 -0.16755 0.09296 19 1PY -0.13871 0.29195 0.08629 0.02248 -0.01129 20 1PZ 0.15457 0.04906 -0.06675 0.03674 0.01944 21 6 C 1S -0.01437 0.07987 -0.18127 0.01225 0.01573 22 1PX -0.04963 -0.24497 -0.02859 0.03092 0.00438 23 1PY -0.28337 0.10542 -0.21290 0.02779 -0.12148 24 1PZ -0.01038 -0.10883 -0.01261 0.17139 -0.04032 25 7 C 1S 0.08055 -0.04582 -0.01495 -0.00704 -0.03934 26 1PX 0.24119 0.12782 -0.26721 0.06223 0.04466 27 1PY 0.09531 -0.28294 -0.22497 0.02384 -0.11541 28 1PZ 0.12297 0.14338 -0.07538 0.24444 -0.11056 29 8 C 1S 0.08025 -0.04577 0.01459 0.00752 0.04172 30 1PX 0.24161 0.12378 0.26935 0.04310 -0.06974 31 1PY -0.09086 0.28783 -0.21983 -0.05501 -0.09994 32 1PZ 0.12521 0.13829 0.08057 0.27443 0.02619 33 9 H 1S -0.18831 0.09905 0.24134 0.04812 0.06596 34 10 H 1S -0.25368 0.01257 -0.21430 0.09670 0.01946 35 11 H 1S -0.25372 0.01144 0.21430 0.08516 -0.05591 36 12 H 1S -0.18821 0.10003 -0.24105 0.02604 -0.08044 37 13 H 1S 0.09538 -0.20756 -0.16796 -0.01542 -0.08055 38 14 H 1S 0.09500 -0.20854 0.16668 0.01149 0.08064 39 15 S 1S -0.02315 -0.01845 -0.00023 -0.06117 0.01037 40 1PX -0.01293 -0.08604 0.00024 0.33757 -0.05703 41 1PY -0.00021 0.00303 -0.07305 0.09944 0.56964 42 1PZ 0.05376 0.11487 0.00166 -0.06502 -0.00183 43 1D 0 0.00629 0.00678 0.00002 -0.01585 0.00394 44 1D+1 0.00201 0.00409 0.00010 -0.03725 0.00553 45 1D-1 -0.00001 0.00003 -0.00022 -0.00556 -0.03038 46 1D+2 -0.00733 -0.00205 -0.00015 0.01227 -0.00168 47 1D-2 -0.00003 0.00010 -0.00696 0.00537 0.03553 48 16 O 1S 0.07614 0.11126 0.00079 0.08174 -0.01730 49 1PX -0.02787 -0.09393 -0.00008 0.27455 -0.04407 50 1PY -0.00138 -0.00016 -0.04844 0.08638 0.51379 51 1PZ -0.05479 -0.07196 -0.00013 -0.24182 0.03744 52 17 O 1S 0.00088 0.04808 -0.00038 -0.24441 0.04298 53 1PX -0.01074 0.00063 -0.00042 -0.21709 0.04065 54 1PY 0.00002 0.00256 -0.06289 0.08585 0.51746 55 1PZ 0.05228 0.11798 0.00130 -0.28978 0.03926 56 18 H 1S 0.18726 0.16041 0.11311 0.14263 -0.02729 57 19 H 1S 0.18754 0.16109 -0.11266 0.13968 -0.02178 16 17 18 19 20 O O O O O Eigenvalues -- -0.54170 -0.53756 -0.53245 -0.52107 -0.51118 1 1 C 1S -0.01335 -0.04584 0.03384 -0.02186 -0.05426 2 1PX 0.15505 0.18386 -0.19721 -0.08255 -0.04039 3 1PY 0.05136 0.01451 -0.16713 0.03079 0.26070 4 1PZ 0.19763 0.05849 -0.02022 -0.10755 0.15457 5 2 C 1S -0.01185 0.04465 0.03338 0.02083 -0.05459 6 1PX 0.15296 -0.18092 -0.20091 0.08155 -0.03942 7 1PY -0.04647 0.00825 0.16534 0.02889 -0.25861 8 1PZ 0.19693 -0.06155 -0.02456 0.10906 0.15654 9 3 C 1S -0.02135 0.05491 0.00852 0.06553 0.04847 10 1PX -0.20950 -0.02404 0.06951 -0.07783 0.08511 11 1PY 0.05447 0.45027 -0.02400 -0.08669 -0.09302 12 1PZ -0.03819 0.00319 0.08211 -0.00110 0.18670 13 4 C 1S 0.02727 0.03486 -0.03229 -0.05361 0.02410 14 1PX 0.16718 0.24553 -0.16664 0.09076 -0.02980 15 1PY -0.03864 0.02701 -0.08452 0.01901 0.33738 16 1PZ 0.13375 0.12713 -0.04103 0.06050 0.11766 17 5 C 1S 0.02646 -0.03443 -0.03274 0.05400 0.02328 18 1PX 0.16349 -0.24336 -0.16973 -0.09105 -0.02438 19 1PY 0.04268 0.01990 0.08257 0.01213 -0.33571 20 1PZ 0.13133 -0.12814 -0.04368 -0.05925 0.12549 21 6 C 1S -0.02200 -0.05482 0.00826 -0.06487 0.04970 22 1PX -0.20922 0.02132 0.06956 0.08007 0.08222 23 1PY -0.04950 0.45003 0.03069 -0.08499 0.09740 24 1PZ -0.03728 -0.01313 0.08176 0.00515 0.18497 25 7 C 1S 0.05450 -0.02415 -0.00716 -0.04055 -0.02956 26 1PX -0.19972 -0.12435 0.18784 -0.07856 -0.06052 27 1PY -0.02154 -0.06424 0.09480 0.41818 -0.23974 28 1PZ 0.04461 -0.09791 0.11668 -0.27243 0.17813 29 8 C 1S 0.05395 0.02378 -0.00706 0.04005 -0.03106 30 1PX -0.19833 0.12313 0.18930 0.07304 -0.06342 31 1PY 0.02117 -0.05953 -0.09578 0.42689 0.23623 32 1PZ 0.04424 0.09597 0.11826 0.26821 0.16768 33 9 H 1S -0.05541 -0.29596 0.02620 0.08844 0.09511 34 10 H 1S -0.10805 -0.16681 0.12187 -0.10811 -0.12335 35 11 H 1S -0.10602 0.16489 0.12342 0.10622 -0.12599 36 12 H 1S -0.05042 0.29580 0.02935 -0.08739 0.09587 37 13 H 1S -0.00902 -0.04294 0.06238 0.30650 -0.21902 38 14 H 1S -0.00949 0.04164 0.06569 -0.30962 -0.21449 39 15 S 1S -0.07911 0.00100 -0.00098 0.00064 0.03421 40 1PX 0.15222 -0.00211 -0.18305 -0.00277 -0.11944 41 1PY -0.01234 0.11983 -0.00185 0.04902 -0.00226 42 1PZ -0.34358 0.00148 -0.20182 -0.00109 0.02818 43 1D 0 0.01263 0.00022 0.05747 0.00127 0.03492 44 1D+1 -0.07039 0.00071 -0.00281 0.00038 0.03440 45 1D-1 0.00072 -0.01098 0.00090 -0.01513 0.00115 46 1D+2 -0.00966 0.00025 -0.03422 0.00004 -0.00871 47 1D-2 -0.00162 0.00607 -0.00005 0.00318 0.00021 48 16 O 1S -0.21869 0.00180 -0.24574 -0.00166 -0.04042 49 1PX 0.35401 -0.00397 0.03970 -0.00120 -0.09747 50 1PY -0.00376 0.12466 0.00816 0.07431 -0.00095 51 1PZ 0.19750 -0.00312 0.43477 0.00317 0.15475 52 17 O 1S 0.06380 -0.00015 0.24503 0.00212 0.06626 53 1PX 0.30037 -0.00250 0.41557 0.00255 0.04297 54 1PY -0.01151 0.10870 0.00262 0.03662 -0.00035 55 1PZ -0.30465 0.00180 0.11525 0.00268 0.18423 56 18 H 1S -0.05945 0.09891 0.11914 0.26428 0.10477 57 19 H 1S -0.06111 -0.10068 0.11989 -0.26266 0.10953 21 22 23 24 25 O O O O O Eigenvalues -- -0.48226 -0.46660 -0.44301 -0.43402 -0.43078 1 1 C 1S 0.02623 -0.06259 0.00490 -0.00080 0.00940 2 1PX -0.06501 0.29070 0.08771 0.02014 0.02632 3 1PY 0.00611 -0.03348 -0.34031 -0.00022 -0.05611 4 1PZ 0.22642 0.04613 0.04910 0.00089 0.01176 5 2 C 1S 0.02625 0.06279 0.00523 0.00086 0.00948 6 1PX -0.06397 -0.29034 0.08326 -0.02009 0.02653 7 1PY -0.00221 -0.03795 0.34177 0.00107 0.05642 8 1PZ 0.22504 -0.04623 0.04216 -0.00048 0.01117 9 3 C 1S -0.03737 -0.00372 -0.01387 0.00293 -0.00820 10 1PX -0.22202 0.27524 -0.10268 0.01533 -0.02271 11 1PY 0.09413 0.03681 -0.29983 0.00310 -0.04385 12 1PZ 0.22553 0.20680 0.03654 0.01155 -0.01372 13 4 C 1S 0.00210 0.03490 0.01669 0.00061 0.00424 14 1PX -0.11564 -0.30465 -0.00357 -0.01297 0.01312 15 1PY -0.16867 -0.00309 0.30912 0.00134 0.03818 16 1PZ 0.30600 -0.11569 0.11973 -0.00548 0.00450 17 5 C 1S 0.00221 -0.03501 0.01660 -0.00057 0.00425 18 1PX -0.11734 0.30508 0.00047 0.01332 0.01303 19 1PY 0.17321 0.00414 -0.30685 0.00058 -0.03803 20 1PZ 0.30338 0.11435 0.12612 0.00507 0.00482 21 6 C 1S -0.03739 0.00348 -0.01412 -0.00302 -0.00809 22 1PX -0.22140 -0.27537 -0.10710 -0.01554 -0.02233 23 1PY -0.09227 0.02885 0.29980 0.00379 0.04329 24 1PZ 0.22830 -0.20839 0.03037 -0.01201 -0.01439 25 7 C 1S -0.00520 0.05222 -0.02259 -0.00163 -0.01023 26 1PX -0.14757 -0.18264 0.06215 -0.01931 -0.01446 27 1PY 0.15811 -0.01472 0.14662 0.00763 0.04012 28 1PZ -0.02856 -0.21279 -0.09782 -0.02652 -0.04428 29 8 C 1S -0.00567 -0.05237 -0.02264 0.00148 -0.01023 30 1PX -0.14539 0.18166 0.06555 0.01935 -0.01496 31 1PY -0.15903 -0.00951 -0.14701 0.00755 -0.04136 32 1PZ -0.02919 0.21351 -0.09404 0.02643 -0.04448 33 9 H 1S -0.09477 -0.02599 0.25118 -0.00054 0.03372 34 10 H 1S 0.04161 0.25761 -0.15280 0.01069 -0.02405 35 11 H 1S 0.04174 -0.25654 -0.15409 -0.01117 -0.02365 36 12 H 1S -0.09506 0.02425 0.25126 0.00141 0.03370 37 13 H 1S 0.10532 0.04021 0.13719 0.00802 0.03429 38 14 H 1S 0.10512 -0.04033 0.13642 -0.00747 0.03459 39 15 S 1S 0.04632 -0.00001 0.00735 -0.00006 -0.00149 40 1PX -0.11373 -0.00038 -0.00888 0.00030 0.05712 41 1PY 0.00167 -0.00494 0.00030 -0.00338 0.00092 42 1PZ 0.10791 0.00024 -0.00266 0.00034 0.05886 43 1D 0 0.01222 0.00077 -0.03772 -0.00328 0.16705 44 1D+1 0.09948 0.00088 -0.00631 -0.00208 -0.02066 45 1D-1 0.00071 -0.00803 -0.00108 0.15284 0.00233 46 1D+2 0.01646 0.00005 0.01401 -0.00274 -0.09576 47 1D-2 0.00154 -0.01623 -0.00014 0.13508 -0.00087 48 16 O 1S 0.01631 -0.00025 0.00778 -0.00005 -0.00257 49 1PX -0.28864 -0.00046 -0.09899 0.00284 0.67195 50 1PY 0.00138 0.02094 0.00109 -0.69007 0.00250 51 1PZ 0.10819 0.00121 -0.03256 0.01081 -0.03962 52 17 O 1S 0.00414 0.00013 -0.00199 0.00001 -0.00037 53 1PX -0.17522 -0.00072 0.02184 -0.00042 -0.13152 54 1PY 0.00400 -0.06983 -0.00179 0.69024 0.00729 55 1PZ 0.24261 0.00325 -0.12196 -0.00751 0.67204 56 18 H 1S -0.13292 0.16774 -0.08301 0.02114 -0.04018 57 19 H 1S -0.13212 -0.16792 -0.08448 -0.02125 -0.03919 26 27 28 29 30 O O O O V Eigenvalues -- -0.41496 -0.40066 -0.33036 -0.32916 -0.05339 1 1 C 1S -0.03302 0.00264 0.00271 0.00096 0.00947 2 1PX 0.06654 0.08111 0.12403 -0.07727 0.09866 3 1PY 0.06054 -0.03125 -0.03732 -0.00983 -0.04243 4 1PZ -0.25904 -0.31133 -0.29367 0.11581 -0.21586 5 2 C 1S -0.03313 -0.00274 -0.00152 -0.00237 0.00919 6 1PX 0.06642 -0.07845 0.05285 -0.13827 0.10175 7 1PY -0.06448 -0.02630 -0.01773 -0.03018 0.03930 8 1PZ -0.26006 0.30679 -0.05753 0.31424 -0.22324 9 3 C 1S 0.01894 -0.02232 -0.00771 -0.01156 -0.01482 10 1PX -0.04640 -0.25333 0.10976 0.08740 0.10665 11 1PY 0.04463 -0.01249 -0.00410 0.00206 -0.01173 12 1PZ 0.20467 0.35352 -0.26362 -0.21956 -0.26347 13 4 C 1S -0.00769 0.00239 0.00221 0.00336 0.00057 14 1PX -0.19341 -0.07372 0.05828 0.15720 -0.12038 15 1PY -0.02742 -0.00366 -0.00104 -0.00661 0.00199 16 1PZ 0.33861 0.25022 -0.09648 -0.29354 0.24603 17 5 C 1S -0.00767 -0.00241 -0.00371 -0.00146 0.00053 18 1PX -0.19315 0.07085 -0.16693 -0.02474 -0.11842 19 1PY 0.03205 -0.00766 -0.00249 0.00073 0.00143 20 1PZ 0.33980 -0.24434 0.30972 0.03418 0.24216 21 6 C 1S 0.01854 0.02240 0.01273 0.00523 -0.01482 22 1PX -0.04846 0.25206 -0.10980 -0.08823 0.10674 23 1PY -0.04106 -0.01659 0.00529 -0.00142 0.00791 24 1PZ 0.20669 -0.35055 0.27216 0.21075 -0.26431 25 7 C 1S 0.02030 0.02499 0.05304 0.00173 -0.05146 26 1PX 0.15684 0.22166 0.21890 0.11842 -0.24396 27 1PY -0.13690 -0.14603 -0.15401 -0.05778 0.14694 28 1PZ -0.21233 -0.21805 -0.27938 -0.23205 0.37599 29 8 C 1S 0.02129 -0.02542 -0.01271 -0.05309 -0.05217 30 1PX 0.15965 -0.21898 -0.15924 -0.19048 -0.24339 31 1PY 0.13664 -0.14240 -0.08344 -0.13736 -0.14208 32 1PZ -0.21608 0.21660 0.28298 0.22841 0.37679 33 9 H 1S -0.03054 -0.00227 -0.00159 -0.00793 0.00777 34 10 H 1S 0.02615 -0.03392 -0.00721 -0.00537 -0.00425 35 11 H 1S 0.02527 0.03385 0.00672 0.00596 -0.00426 36 12 H 1S -0.03053 0.00236 0.00813 -0.00005 0.00778 37 13 H 1S -0.05251 -0.04938 -0.03520 0.00864 0.00526 38 14 H 1S -0.05354 0.04896 -0.00110 0.03641 0.00550 39 15 S 1S 0.12334 -0.00087 -0.29047 0.35988 0.21375 40 1PX -0.05039 0.00047 0.13662 -0.16827 0.03183 41 1PY 0.00111 0.00467 0.06207 0.05615 0.00861 42 1PZ 0.05492 -0.00055 -0.12529 0.15237 -0.04144 43 1D 0 -0.04579 -0.00049 0.06151 -0.07737 -0.05120 44 1D+1 -0.16026 0.00152 0.14689 -0.17951 -0.05727 45 1D-1 -0.00246 0.02900 0.03205 0.02065 -0.00097 46 1D+2 -0.05376 0.00001 0.07808 -0.09731 -0.05780 47 1D-2 -0.00180 -0.03107 -0.03089 -0.03021 -0.00220 48 16 O 1S 0.02535 -0.00016 -0.00648 0.00752 -0.03616 49 1PX 0.21454 -0.00123 -0.01654 0.01861 -0.09504 50 1PY -0.00212 -0.13455 -0.11068 -0.09945 -0.00801 51 1PZ -0.26177 0.00383 0.25492 -0.30997 -0.15067 52 17 O 1S 0.02037 -0.00016 -0.00551 0.00628 -0.03081 53 1PX 0.26514 -0.00177 -0.26041 0.32017 0.10977 54 1PY 0.00057 -0.13393 -0.11864 -0.09777 -0.00376 55 1PZ -0.13810 0.00240 -0.00803 0.01537 0.12144 56 18 H 1S 0.02047 -0.05076 0.05042 -0.05081 0.02845 57 19 H 1S 0.01980 0.05143 0.03902 -0.05840 0.02659 31 32 33 34 35 V V V V V Eigenvalues -- -0.01522 0.01716 0.02757 0.04442 0.08176 1 1 C 1S 0.01200 0.00179 -0.03672 0.02009 0.04576 2 1PX -0.13291 0.11840 0.12703 -0.01592 -0.15078 3 1PY 0.00968 -0.02751 0.00799 0.01851 -0.00721 4 1PZ 0.27396 -0.27799 -0.29985 0.10052 0.36879 5 2 C 1S -0.01260 0.00174 0.03631 0.02138 -0.04610 6 1PX 0.13265 0.11714 -0.12634 -0.01652 0.15053 7 1PY 0.00522 0.02303 0.01288 -0.01644 -0.01267 8 1PZ -0.27335 -0.27596 0.29663 0.10455 -0.36834 9 3 C 1S 0.00540 -0.01142 0.00065 0.00569 0.00275 10 1PX 0.01500 -0.23020 -0.08193 0.04404 -0.16792 11 1PY 0.00389 -0.00922 -0.00023 0.00266 0.00010 12 1PZ -0.01251 0.42135 0.16456 -0.06559 0.33439 13 4 C 1S 0.00052 -0.00125 -0.00231 0.00264 -0.00463 14 1PX -0.08520 0.12993 0.17704 -0.01259 0.16698 15 1PY 0.00303 0.00174 -0.00372 -0.00193 -0.00290 16 1PZ 0.17016 -0.26972 -0.35962 0.03411 -0.34522 17 5 C 1S -0.00055 -0.00123 0.00222 0.00267 0.00463 18 1PX 0.08973 0.12883 -0.17634 -0.01723 -0.16694 19 1PY 0.00059 -0.00557 0.00123 0.00246 0.00192 20 1PZ -0.17956 -0.26752 0.35819 0.04339 0.34526 21 6 C 1S -0.00502 -0.01133 -0.00064 0.00560 -0.00277 22 1PX -0.02072 -0.22960 0.08066 0.04667 0.16778 23 1PY 0.00385 0.01476 -0.00250 -0.00349 -0.00445 24 1PZ 0.02518 0.42041 -0.16207 -0.07116 -0.33442 25 7 C 1S -0.01866 -0.01188 -0.03781 0.03696 0.01148 26 1PX 0.01344 -0.11463 -0.17563 0.12599 0.13053 27 1PY -0.00205 0.05975 0.09405 -0.07232 -0.06194 28 1PZ -0.03440 0.16610 0.24140 -0.16115 -0.15201 29 8 C 1S 0.01991 -0.01263 0.03811 0.03873 -0.01229 30 1PX -0.00846 -0.11423 0.17338 0.13061 -0.13096 31 1PY 0.00102 -0.05756 0.08990 0.07317 -0.06053 32 1PZ 0.02612 0.16547 -0.23919 -0.16836 0.15253 33 9 H 1S -0.00025 0.00483 0.00330 -0.00255 -0.00651 34 10 H 1S 0.00115 -0.00411 0.00123 0.00176 0.00137 35 11 H 1S -0.00105 -0.00405 -0.00119 0.00171 -0.00139 36 12 H 1S 0.00009 0.00493 -0.00322 -0.00267 0.00641 37 13 H 1S 0.00131 -0.00775 -0.01875 -0.01276 0.02374 38 14 H 1S -0.00035 -0.00768 0.01933 -0.01237 -0.02359 39 15 S 1S -0.00264 0.10167 -0.00315 0.11388 0.00041 40 1PX -0.00187 0.11588 -0.00659 0.54996 -0.00201 41 1PY 0.68435 -0.00646 0.37750 0.00034 -0.09424 42 1PZ -0.00878 -0.13977 0.00001 -0.46481 0.00220 43 1D 0 -0.00088 -0.04671 0.00107 -0.08551 -0.00031 44 1D+1 0.00156 -0.02871 0.00122 -0.06195 0.00020 45 1D-1 0.05812 -0.00205 0.00947 -0.00468 0.00764 46 1D+2 0.00008 -0.04183 0.00184 -0.14903 0.00046 47 1D-2 -0.05898 -0.00026 -0.01390 -0.00083 -0.00291 48 16 O 1S 0.00071 -0.04280 0.00150 -0.09727 -0.00002 49 1PX 0.00232 -0.10448 0.00485 -0.34586 0.00083 50 1PY -0.35763 0.00045 -0.17397 -0.00523 0.03749 51 1PZ 0.00742 -0.09737 0.00546 -0.13098 -0.00100 52 17 O 1S 0.00070 -0.02853 0.00153 -0.10727 0.00036 53 1PX -0.00164 0.04725 -0.00218 0.11199 -0.00030 54 1PY -0.35418 0.00383 -0.17082 0.00222 0.03529 55 1PZ 0.00294 0.12297 -0.00252 0.35070 -0.00117 56 18 H 1S 0.04984 0.03250 -0.02406 0.01868 0.03962 57 19 H 1S -0.04940 0.03234 0.02337 0.01831 -0.03917 36 37 38 39 40 V V V V V Eigenvalues -- 0.10317 0.12970 0.13345 0.14699 0.15883 1 1 C 1S 0.01859 -0.09363 -0.12536 -0.39375 -0.19360 2 1PX 0.00179 -0.08208 0.38264 0.14874 0.19432 3 1PY 0.00351 0.52788 -0.08909 0.24573 -0.12877 4 1PZ -0.03076 -0.03893 0.15828 0.10049 0.10252 5 2 C 1S 0.01873 0.09585 -0.12179 0.39408 0.19388 6 1PX 0.00273 0.06932 0.38348 -0.15116 -0.19369 7 1PY -0.00469 0.52732 0.10657 0.24236 -0.13240 8 1PZ -0.03162 0.02553 0.15689 -0.10548 -0.10037 9 3 C 1S -0.01264 0.07779 0.15914 -0.12936 -0.13995 10 1PX -0.02467 0.07521 0.34142 -0.16800 -0.31256 11 1PY -0.01041 0.17949 0.14184 -0.13460 -0.00871 12 1PZ 0.00289 0.04646 0.18643 -0.07979 -0.15740 13 4 C 1S 0.00180 0.05608 0.00740 -0.17804 0.15899 14 1PX 0.00106 -0.02192 0.12344 -0.03313 -0.11010 15 1PY 0.00018 0.24963 -0.02223 -0.35248 0.41324 16 1PZ -0.00754 -0.02014 0.05404 -0.01535 -0.05615 17 5 C 1S 0.00178 -0.05629 0.00600 0.17792 -0.15907 18 1PX 0.00074 0.01733 0.12364 0.03570 0.10607 19 1PY -0.00044 0.24950 0.02976 -0.35196 0.41497 20 1PZ -0.00702 0.01446 0.05401 0.02151 0.04840 21 6 C 1S -0.01261 -0.08127 0.15811 0.12911 0.13998 22 1PX -0.02446 -0.08408 0.34178 0.16831 0.31195 23 1PY 0.01015 0.18084 -0.13199 -0.13158 -0.00314 24 1PZ 0.00212 -0.05352 0.18800 0.08178 0.15703 25 7 C 1S -0.01706 -0.02951 -0.08234 0.07763 0.04403 26 1PX -0.03422 0.07931 0.14976 -0.02072 -0.00482 27 1PY 0.01358 0.10277 0.05058 -0.00074 -0.05230 28 1PZ -0.00682 -0.05556 0.10816 -0.03037 0.04088 29 8 C 1S -0.01711 0.03115 -0.08235 -0.07771 -0.04385 30 1PX -0.03402 -0.08430 0.14868 0.02054 0.00536 31 1PY -0.01412 0.10430 -0.04550 0.00004 -0.05302 32 1PZ -0.00627 0.05128 0.11111 0.02987 -0.04056 33 9 H 1S 0.00000 0.18376 0.00146 -0.03541 0.14769 34 10 H 1S -0.00682 0.07422 0.15583 -0.08045 -0.05875 35 11 H 1S -0.00678 -0.07738 0.15446 0.08013 0.05822 36 12 H 1S 0.00013 -0.18358 -0.00288 0.03547 -0.14783 37 13 H 1S 0.00432 -0.15688 0.04859 -0.09669 0.04180 38 14 H 1S 0.00434 0.15607 0.05223 0.09660 -0.04212 39 15 S 1S 0.00212 0.00008 0.00208 0.00010 0.00001 40 1PX 0.49681 -0.00006 0.02119 -0.00011 0.00001 41 1PY 0.00843 -0.00868 0.00006 -0.00551 0.00152 42 1PZ 0.57078 -0.00010 0.03243 0.00021 0.00010 43 1D 0 0.28572 -0.00012 0.01406 -0.00005 0.00001 44 1D+1 -0.03562 -0.00006 -0.00348 0.00007 0.00008 45 1D-1 0.00538 0.00233 0.00039 0.00273 0.00045 46 1D+2 -0.16140 0.00006 -0.00354 -0.00002 -0.00007 47 1D-2 -0.00039 0.00145 -0.00016 -0.00203 -0.00186 48 16 O 1S 0.18190 -0.00007 0.00922 0.00001 0.00003 49 1PX -0.07171 -0.00005 -0.00101 0.00004 0.00003 50 1PY 0.00555 0.00296 0.00037 0.00119 -0.00069 51 1PZ 0.34226 -0.00017 0.01451 -0.00007 0.00004 52 17 O 1S -0.18126 0.00002 -0.00812 -0.00001 -0.00002 53 1PX 0.34757 -0.00005 0.01597 0.00007 0.00005 54 1PY -0.00060 0.00093 0.00016 0.00252 0.00110 55 1PZ -0.03379 0.00004 0.00035 -0.00008 -0.00006 56 18 H 1S 0.00548 -0.08083 -0.13416 0.03553 0.10508 57 19 H 1S 0.00642 0.08404 -0.13226 -0.03505 -0.10475 41 42 43 44 45 V V V V V Eigenvalues -- 0.17062 0.17680 0.18382 0.19688 0.19762 1 1 C 1S 0.30329 0.27811 -0.11469 -0.06501 0.09105 2 1PX 0.11341 0.33817 -0.16534 0.10873 0.15928 3 1PY 0.21165 0.06363 -0.08724 -0.05973 0.08530 4 1PZ 0.02520 0.09615 -0.05483 0.07775 0.04626 5 2 C 1S 0.31234 -0.27077 -0.11039 -0.06789 -0.08774 6 1PX 0.12674 -0.33675 -0.16166 0.10289 -0.16389 7 1PY -0.21146 0.05450 0.08415 0.07127 0.08017 8 1PZ 0.03239 -0.09658 -0.05482 0.07754 -0.05085 9 3 C 1S -0.17597 0.11533 -0.26739 0.10602 -0.23664 10 1PX 0.02564 -0.12234 0.16790 -0.02052 0.22496 11 1PY -0.22777 0.03177 -0.10917 0.20028 -0.14075 12 1PZ 0.01661 -0.07803 0.07917 -0.01330 0.10728 13 4 C 1S 0.16386 -0.20745 0.03497 -0.11415 0.40113 14 1PX 0.14527 -0.11639 0.35007 -0.08057 0.08842 15 1PY -0.09471 -0.02266 -0.02931 0.07050 -0.10079 16 1PZ 0.07102 -0.04755 0.17358 -0.03897 0.04237 17 5 C 1S 0.15827 0.21355 0.02994 -0.13082 -0.39296 18 1PX 0.14111 0.12648 0.34736 -0.08689 -0.08537 19 1PY 0.09830 -0.01682 0.03525 -0.07779 -0.09736 20 1PZ 0.06790 0.05278 0.17179 -0.04107 -0.03955 21 6 C 1S -0.17314 -0.12411 -0.26430 0.11752 0.23389 22 1PX 0.02035 0.12667 0.16415 -0.03185 -0.22145 23 1PY 0.22769 0.04336 0.11053 -0.20493 -0.13210 24 1PZ 0.01023 0.07948 0.07558 -0.01549 -0.10352 25 7 C 1S -0.19759 -0.20860 0.04896 -0.06830 -0.01201 26 1PX 0.20759 0.30974 -0.19912 -0.15576 0.17765 27 1PY 0.26017 0.19284 -0.06783 0.28267 0.07734 28 1PZ -0.00638 0.11366 -0.10699 -0.22559 0.09488 29 8 C 1S -0.20383 0.20237 0.04521 -0.06875 0.01295 30 1PX 0.22042 -0.30816 -0.19549 -0.16498 -0.17059 31 1PY -0.26477 0.18024 0.06097 -0.29560 0.08819 32 1PZ 0.00193 -0.11985 -0.10804 -0.23389 -0.08653 33 9 H 1S -0.09575 -0.06801 0.09995 0.11122 0.04597 34 10 H 1S -0.03424 0.05450 0.30695 0.04118 -0.27611 35 11 H 1S -0.03324 -0.05111 0.30882 0.05037 0.27008 36 12 H 1S -0.09784 0.06565 0.09876 0.10618 -0.05573 37 13 H 1S -0.13847 -0.02610 0.00890 -0.25776 -0.04529 38 14 H 1S -0.13991 0.02171 0.00820 -0.26682 0.05947 39 15 S 1S 0.00738 0.00001 -0.00406 0.00222 -0.00006 40 1PX -0.03680 0.00002 0.00297 -0.01814 0.00057 41 1PY -0.00013 0.01263 -0.00027 -0.00015 0.00228 42 1PZ 0.00939 -0.00010 -0.01017 0.00028 0.00012 43 1D 0 -0.00581 0.00013 -0.00113 -0.00539 0.00025 44 1D+1 0.01387 -0.00010 -0.00259 0.01149 -0.00037 45 1D-1 -0.00003 -0.00382 0.00010 0.00030 -0.00103 46 1D+2 0.00092 0.00006 0.00215 0.00309 -0.00001 47 1D-2 -0.00007 0.00790 -0.00002 0.00009 0.00277 48 16 O 1S -0.00144 0.00003 -0.00182 -0.00180 0.00009 49 1PX 0.01165 0.00001 -0.00134 0.00685 -0.00017 50 1PY -0.00007 -0.00421 0.00007 0.00005 -0.00001 51 1PZ -0.00929 0.00011 -0.00086 -0.00608 0.00022 52 17 O 1S 0.00529 -0.00003 0.00026 0.00125 -0.00008 53 1PX -0.00015 0.00008 -0.00202 0.00381 0.00000 54 1PY -0.00002 -0.00637 0.00003 -0.00006 -0.00011 55 1PZ -0.01341 0.00002 0.00010 -0.01037 0.00024 56 18 H 1S 0.12331 0.06933 0.13730 0.38425 0.13121 57 19 H 1S 0.12567 -0.06203 0.13629 0.36469 -0.14717 46 47 48 49 50 V V V V V Eigenvalues -- 0.20234 0.20416 0.20828 0.21376 0.21494 1 1 C 1S 0.03187 0.13158 0.04179 -0.00862 0.10757 2 1PX 0.04548 0.01082 0.06622 0.04613 0.03392 3 1PY -0.14346 0.13426 0.07586 -0.08708 0.08068 4 1PZ 0.06947 -0.01512 0.02595 0.02740 0.00486 5 2 C 1S -0.02991 0.13070 0.04213 0.01068 0.09994 6 1PX -0.04007 0.01017 0.06854 -0.04570 0.03116 7 1PY -0.14710 -0.12868 -0.07615 -0.08908 -0.09272 8 1PZ -0.06452 -0.01229 0.02883 -0.02597 0.00417 9 3 C 1S 0.03096 -0.22298 -0.09485 -0.12863 0.16154 10 1PX -0.04920 -0.13389 0.00353 0.01492 -0.20307 11 1PY -0.08121 0.28247 0.14330 -0.11119 -0.07983 12 1PZ -0.01608 -0.06544 0.00443 0.00846 -0.09948 13 4 C 1S 0.08992 -0.12938 0.05458 -0.08253 -0.31055 14 1PX -0.09248 0.04033 -0.04777 0.33954 0.07830 15 1PY 0.03994 0.06352 -0.05655 0.10093 0.23603 16 1PZ -0.04894 0.01992 -0.02439 0.16686 0.03851 17 5 C 1S -0.09781 -0.13086 0.05763 0.07567 -0.30207 18 1PX 0.09105 0.03858 -0.05194 -0.33814 0.08377 19 1PY 0.03725 -0.06508 0.05712 0.08957 -0.25523 20 1PZ 0.04773 0.01990 -0.02727 -0.16738 0.04457 21 6 C 1S -0.03428 -0.21998 -0.09494 0.13231 0.18442 22 1PX 0.04512 -0.13466 0.00491 -0.01838 -0.20342 23 1PY -0.09554 -0.28352 -0.14312 -0.10879 0.11082 24 1PZ 0.01533 -0.06170 0.00718 -0.00871 -0.10113 25 7 C 1S -0.00724 0.05905 -0.37056 0.19942 -0.15014 26 1PX -0.13838 0.18075 -0.05855 0.06154 0.04425 27 1PY 0.32661 0.04254 -0.18336 0.15811 -0.04530 28 1PZ -0.22960 0.10832 -0.03495 0.02328 0.02067 29 8 C 1S 0.00328 0.06169 -0.37685 -0.19606 -0.14270 30 1PX 0.13331 0.17448 -0.06114 -0.05958 0.04788 31 1PY 0.32143 -0.04756 0.18284 0.15462 0.04962 32 1PZ 0.21901 0.10299 -0.04221 -0.02554 0.02402 33 9 H 1S -0.10082 0.42622 0.18039 -0.01840 -0.18248 34 10 H 1S -0.13419 0.14770 -0.10311 0.38169 0.36428 35 11 H 1S 0.14050 0.14773 -0.10916 -0.37309 0.36984 36 12 H 1S 0.11709 0.42268 0.18068 0.01370 -0.22742 37 13 H 1S -0.33833 -0.08075 0.41034 -0.26564 0.14968 38 14 H 1S 0.33012 -0.09117 0.41418 0.26105 0.14665 39 15 S 1S -0.00002 0.00339 -0.00503 0.00009 0.00057 40 1PX -0.00048 -0.00118 -0.00938 -0.00007 -0.00596 41 1PY 0.00278 0.00035 -0.00081 -0.00442 0.00002 42 1PZ -0.00053 0.00944 -0.01659 0.00040 -0.00327 43 1D 0 0.00010 0.00067 0.00012 0.00013 -0.00033 44 1D+1 -0.00009 0.00407 -0.00617 0.00009 0.00018 45 1D-1 -0.00842 -0.00019 0.00059 -0.00129 -0.00004 46 1D+2 0.00034 -0.00710 0.01440 0.00002 0.00348 47 1D-2 0.00633 0.00004 -0.00043 -0.00077 0.00002 48 16 O 1S -0.00015 0.00193 -0.00474 0.00005 -0.00148 49 1PX 0.00004 0.00106 0.00069 0.00007 0.00057 50 1PY -0.00211 -0.00006 0.00013 0.00254 -0.00011 51 1PZ -0.00024 0.00235 -0.00928 0.00000 -0.00406 52 17 O 1S 0.00012 0.00015 0.00201 -0.00003 0.00090 53 1PX -0.00014 -0.00035 -0.00028 0.00008 0.00048 54 1PY -0.00400 -0.00001 0.00022 0.00438 -0.00009 55 1PZ -0.00004 0.00077 -0.00405 -0.00011 -0.00165 56 18 H 1S -0.34501 -0.17709 0.23951 0.14601 0.03494 57 19 H 1S 0.35546 -0.18654 0.23192 -0.14943 0.04616 51 52 53 54 55 V V V V V Eigenvalues -- 0.21505 0.22077 0.29196 0.29619 0.30335 1 1 C 1S 0.06646 0.04782 -0.00399 -0.00225 0.00108 2 1PX 0.05109 -0.17559 -0.00131 -0.00396 -0.00460 3 1PY -0.14883 -0.09551 -0.00286 0.00051 0.00203 4 1PZ 0.03623 -0.08949 0.00168 0.00129 0.00363 5 2 C 1S -0.07646 -0.04828 -0.00410 0.00233 0.00108 6 1PX -0.05266 0.17536 -0.00152 0.00415 -0.00472 7 1PY -0.14155 -0.09186 0.00288 0.00048 -0.00205 8 1PZ -0.03378 0.09110 0.00167 -0.00131 0.00388 9 3 C 1S -0.27625 0.12091 0.00121 0.00065 -0.00121 10 1PX 0.00476 -0.02540 0.00191 -0.00036 -0.00070 11 1PY 0.33342 0.17761 0.00050 0.00015 -0.00060 12 1PZ 0.00306 -0.01103 0.00115 -0.00027 -0.00130 13 4 C 1S -0.08739 -0.04370 0.00041 -0.00025 -0.00006 14 1PX 0.03516 -0.22230 0.00002 -0.00038 0.00019 15 1PY -0.20397 -0.06862 -0.00041 0.00023 0.00008 16 1PZ 0.01874 -0.10985 -0.00045 -0.00007 0.00016 17 5 C 1S 0.11662 0.04472 0.00041 0.00024 -0.00006 18 1PX -0.04141 0.22287 0.00000 0.00037 0.00019 19 1PY -0.18113 -0.06398 0.00039 0.00022 -0.00008 20 1PZ -0.01929 0.11104 -0.00046 0.00006 0.00015 21 6 C 1S 0.25962 -0.12172 0.00123 -0.00062 -0.00119 22 1PX 0.01196 0.02461 0.00190 0.00034 -0.00071 23 1PY 0.32371 0.17806 -0.00047 0.00013 0.00056 24 1PZ 0.00067 0.00807 0.00117 0.00027 -0.00127 25 7 C 1S -0.05218 0.34027 0.00558 0.01428 0.00649 26 1PX -0.04430 0.07532 0.00565 0.01858 0.00713 27 1PY 0.06732 0.07567 -0.01771 -0.01918 0.00456 28 1PZ -0.05743 0.09010 -0.00869 -0.02115 -0.00628 29 8 C 1S 0.06497 -0.33562 0.00591 -0.01521 0.00687 30 1PX 0.03815 -0.07354 0.00563 -0.01923 0.00772 31 1PY 0.06352 0.07225 0.01798 -0.01955 -0.00466 32 1PZ 0.05356 -0.09168 -0.00906 0.02222 -0.00676 33 9 H 1S 0.47099 0.05289 -0.00020 -0.00052 0.00029 34 10 H 1S 0.00397 -0.17379 -0.00033 -0.00001 0.00013 35 11 H 1S -0.03911 0.17284 -0.00034 0.00001 0.00013 36 12 H 1S -0.45080 -0.05223 -0.00021 0.00050 0.00028 37 13 H 1S -0.01571 -0.26926 0.00653 0.00132 -0.00499 38 14 H 1S 0.00179 0.26484 0.00656 -0.00112 -0.00514 39 15 S 1S -0.00009 0.00011 0.10207 0.00036 0.09628 40 1PX 0.00027 -0.00010 0.00971 0.00002 0.05821 41 1PY 0.00378 -0.01072 0.00020 0.03865 -0.00075 42 1PZ -0.00012 0.00073 -0.00396 -0.00057 -0.05111 43 1D 0 0.00009 0.00005 0.04779 0.02046 0.47150 44 1D+1 -0.00015 0.00029 0.93734 -0.01384 -0.01578 45 1D-1 -0.00405 0.00310 -0.00220 -0.68561 0.02954 46 1D+2 -0.00006 -0.00004 -0.09680 0.01512 0.83620 47 1D-2 0.00330 -0.00615 0.01656 0.71677 -0.00323 48 16 O 1S 0.00003 0.00009 -0.05763 -0.00011 -0.06158 49 1PX -0.00005 0.00013 0.07404 -0.00040 -0.05109 50 1PY -0.00170 0.00587 -0.00333 -0.07963 -0.00197 51 1PZ 0.00018 -0.00002 -0.19720 0.00106 -0.15454 52 17 O 1S -0.00001 -0.00006 -0.06161 -0.00012 -0.06256 53 1PX -0.00010 0.00017 0.21126 0.00015 0.14915 54 1PY -0.00268 0.00922 -0.00094 -0.06782 0.00114 55 1PZ 0.00014 -0.00024 -0.04120 0.00145 0.07140 56 18 H 1S -0.12042 0.30967 -0.00278 0.00260 -0.00441 57 19 H 1S 0.11853 -0.31339 -0.00247 -0.00224 -0.00439 56 57 V V Eigenvalues -- 0.30593 0.34022 1 1 C 1S -0.00006 -0.00051 2 1PX 0.00126 0.00249 3 1PY -0.00213 -0.00123 4 1PZ -0.00313 -0.00104 5 2 C 1S 0.00014 -0.00051 6 1PX -0.00123 0.00255 7 1PY -0.00215 0.00128 8 1PZ 0.00321 -0.00112 9 3 C 1S -0.00020 0.00068 10 1PX 0.00007 0.00011 11 1PY -0.00006 0.00023 12 1PZ -0.00082 0.00069 13 4 C 1S 0.00006 -0.00008 14 1PX 0.00012 -0.00026 15 1PY 0.00008 0.00003 16 1PZ -0.00011 0.00006 17 5 C 1S -0.00006 -0.00008 18 1PX -0.00012 -0.00025 19 1PY 0.00007 -0.00003 20 1PZ 0.00011 0.00006 21 6 C 1S 0.00019 0.00067 22 1PX -0.00008 0.00012 23 1PY -0.00003 -0.00021 24 1PZ 0.00080 0.00067 25 7 C 1S 0.00134 0.00007 26 1PX -0.00408 -0.00145 27 1PY 0.00066 0.00148 28 1PZ -0.00159 -0.00060 29 8 C 1S -0.00133 0.00004 30 1PX 0.00435 -0.00154 31 1PY 0.00076 -0.00155 32 1PZ 0.00186 -0.00066 33 9 H 1S 0.00005 -0.00025 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00001 -0.00005 36 12 H 1S -0.00004 -0.00024 37 13 H 1S -0.00073 -0.00066 38 14 H 1S 0.00075 -0.00068 39 15 S 1S -0.00011 0.00301 40 1PX -0.00020 -0.14262 41 1PY 0.00005 -0.00251 42 1PZ -0.00010 -0.16377 43 1D 0 -0.01934 0.79158 44 1D+1 -0.01044 -0.08594 45 1D-1 0.70571 0.01411 46 1D+2 -0.01157 -0.45021 47 1D-2 0.67773 -0.00125 48 16 O 1S 0.00001 -0.09889 49 1PX 0.00004 -0.12931 50 1PY 0.14291 -0.00287 51 1PZ -0.00217 -0.18331 52 17 O 1S 0.00013 0.09498 53 1PX -0.00033 -0.15587 54 1PY -0.14669 -0.00223 55 1PZ 0.00215 -0.14999 56 18 H 1S 0.00249 -0.00023 57 19 H 1S -0.00264 -0.00030 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09025 2 1PX -0.01994 0.94266 3 1PY -0.00838 -0.00412 0.95255 4 1PZ 0.01197 0.00680 0.00064 0.95999 5 2 C 1S 0.27868 -0.01581 -0.47420 0.03569 1.09033 6 1PX -0.01946 0.14134 0.01831 -0.11329 -0.02016 7 1PY 0.47462 -0.01422 -0.65040 0.04375 0.00843 8 1PZ 0.02664 -0.11266 -0.02602 0.35148 0.01202 9 3 C 1S -0.01040 0.00379 0.01343 -0.00510 0.27521 10 1PX -0.01549 0.00679 0.02346 -0.00829 0.37289 11 1PY -0.01984 -0.00828 0.02514 -0.01363 0.24383 12 1PZ -0.01024 0.00365 0.01396 -0.00099 0.20182 13 4 C 1S -0.02515 0.01570 0.00510 0.00901 -0.00195 14 1PX -0.00463 -0.02366 0.00577 0.05365 -0.01723 15 1PY -0.01551 0.02004 -0.01543 0.01132 0.00012 16 1PZ -0.01482 0.04783 0.01243 -0.10454 -0.01002 17 5 C 1S -0.00195 0.00061 -0.00203 0.00384 -0.02514 18 1PX -0.01725 0.01619 -0.01970 0.00540 -0.00470 19 1PY -0.00044 0.00736 0.00561 0.00405 0.01520 20 1PZ -0.00997 -0.00235 -0.00877 0.01568 -0.01518 21 6 C 1S 0.27508 -0.36113 0.21271 -0.20413 -0.01042 22 1PX 0.37489 -0.32465 0.26784 -0.35503 -0.01569 23 1PY -0.23695 0.27415 -0.06975 0.15740 0.01951 24 1PZ 0.20587 -0.32599 0.14183 0.16039 -0.01057 25 7 C 1S 0.31533 0.42631 0.24386 0.08524 -0.01344 26 1PX -0.42971 -0.23275 -0.36068 -0.48515 0.00918 27 1PY -0.25548 -0.38621 -0.04318 0.07531 0.02653 28 1PZ -0.10652 -0.36877 -0.01734 0.57049 -0.00351 29 8 C 1S -0.01347 0.00142 0.01539 -0.01018 0.31482 30 1PX 0.00945 0.00640 -0.02814 -0.00564 -0.43222 31 1PY -0.02649 0.01893 0.02638 -0.01054 0.24935 32 1PZ -0.00300 -0.00499 0.00747 0.00027 -0.11081 33 9 H 1S 0.04024 -0.00091 -0.05957 0.00712 -0.01557 34 10 H 1S 0.00618 -0.00530 -0.00050 -0.00447 0.05098 35 11 H 1S 0.05098 -0.05614 0.03258 -0.03315 0.00617 36 12 H 1S -0.01558 0.02223 -0.00094 0.01343 0.04022 37 13 H 1S -0.00552 -0.01573 0.00994 0.00115 0.05090 38 14 H 1S 0.05084 -0.00382 -0.06874 0.01609 -0.00541 39 15 S 1S -0.01375 -0.06578 0.01626 0.12281 -0.01379 40 1PX -0.01392 -0.01761 0.00515 -0.00522 -0.01422 41 1PY 0.00707 0.04409 -0.01098 -0.08342 -0.00706 42 1PZ -0.00139 -0.00487 0.00260 0.02561 -0.00115 43 1D 0 0.00011 0.00871 -0.00139 -0.01755 0.00016 44 1D+1 0.00361 0.01621 -0.00439 -0.03507 0.00351 45 1D-1 0.00156 0.01314 -0.00379 -0.02381 -0.00121 46 1D+2 0.00964 0.02718 -0.00681 -0.03446 0.00987 47 1D-2 -0.00299 -0.01605 0.00249 0.02455 0.00311 48 16 O 1S 0.00036 0.00682 -0.00125 -0.01014 0.00034 49 1PX 0.01238 0.02884 -0.00522 -0.03459 0.01257 50 1PY -0.00424 -0.03410 0.00765 0.06543 0.00433 51 1PZ 0.00377 0.03999 -0.00968 -0.07317 0.00359 52 17 O 1S 0.00614 0.01330 -0.00281 -0.01560 0.00624 53 1PX -0.01439 -0.04149 0.00868 0.06437 -0.01461 54 1PY -0.00160 -0.03368 0.00883 0.06755 0.00120 55 1PZ -0.00909 -0.03386 0.00851 0.04767 -0.00921 56 18 H 1S -0.01414 0.01043 0.01628 -0.02691 -0.00806 57 19 H 1S -0.00820 -0.02157 -0.01273 0.02654 -0.01426 6 7 8 9 10 6 1PX 0.94223 7 1PY 0.00422 0.95258 8 1PZ 0.00689 -0.00040 0.95988 9 3 C 1S -0.35919 -0.21940 -0.20047 1.11093 10 1PX -0.31939 -0.27624 -0.34951 0.00640 0.98494 11 1PY -0.28194 -0.07965 -0.15620 -0.06955 -0.00609 12 1PZ -0.32026 -0.14031 0.16645 0.00054 -0.01947 13 4 C 1S 0.00056 0.00211 0.00381 0.31412 -0.38401 14 1PX 0.01607 0.01989 0.00500 0.39807 -0.17114 15 1PY -0.00730 0.00579 -0.00385 -0.24487 0.28644 16 1PZ -0.00247 0.00894 0.01580 0.19912 -0.52277 17 5 C 1S 0.01571 -0.00480 0.00912 0.00186 0.00248 18 1PX -0.02350 -0.00483 0.05390 -0.00814 0.00714 19 1PY -0.01922 -0.01608 -0.01248 0.00481 -0.02139 20 1PZ 0.04837 -0.01368 -0.10421 -0.00099 0.00646 21 6 C 1S 0.00388 -0.01349 -0.00484 -0.02065 -0.00137 22 1PX 0.00687 -0.02379 -0.00791 -0.00147 -0.07221 23 1PY 0.00823 0.02496 0.01305 0.01431 0.00340 24 1PZ 0.00363 -0.01433 -0.00102 -0.00027 0.10600 25 7 C 1S 0.00155 -0.01555 -0.00991 0.01947 0.02773 26 1PX 0.00649 0.02776 -0.00653 -0.03038 -0.02176 27 1PY -0.01934 0.02654 0.01031 -0.01407 -0.02667 28 1PZ -0.00486 -0.00800 0.00060 0.00408 -0.01887 29 8 C 1S 0.42872 -0.23831 0.08817 -0.01889 -0.01356 30 1PX -0.23920 0.35033 -0.49174 0.02544 0.01853 31 1PY 0.37766 -0.03794 -0.06856 0.01411 -0.00520 32 1PZ -0.37471 0.02596 0.56809 0.00988 0.01368 33 9 H 1S 0.02222 0.00132 0.01338 0.56935 0.01711 34 10 H 1S -0.05579 -0.03364 -0.03259 -0.01938 0.01052 35 11 H 1S -0.00530 0.00037 -0.00448 0.03950 -0.04189 36 12 H 1S -0.00136 0.05964 0.00598 0.00805 0.00120 37 13 H 1S -0.00448 0.06908 0.01504 -0.00651 -0.00957 38 14 H 1S -0.01580 -0.01012 0.00188 -0.01831 -0.01882 39 15 S 1S -0.06727 -0.01466 0.12596 0.00703 -0.00837 40 1PX -0.01777 -0.00531 -0.00535 -0.00397 0.00369 41 1PY -0.04500 -0.00999 0.08622 -0.00539 0.00773 42 1PZ -0.00377 -0.00179 0.02365 0.00516 -0.00327 43 1D 0 0.00953 0.00137 -0.01916 0.00014 0.00229 44 1D+1 0.01605 0.00380 -0.03512 -0.00222 0.00376 45 1D-1 -0.01214 -0.00328 0.02254 -0.00137 0.00121 46 1D+2 0.02810 0.00644 -0.03588 -0.00191 0.00151 47 1D-2 0.01704 0.00230 -0.02651 0.00076 -0.00166 48 16 O 1S 0.00694 0.00115 -0.01038 0.00025 0.00018 49 1PX 0.02932 0.00478 -0.03514 -0.00067 0.00123 50 1PY 0.03636 0.00723 -0.06997 0.00299 -0.00440 51 1PZ 0.03970 0.00854 -0.07289 -0.00253 0.00623 52 17 O 1S 0.01358 0.00260 -0.01597 -0.00064 0.00007 53 1PX -0.04239 -0.00772 0.06581 0.00449 -0.00523 54 1PY 0.03352 0.00794 -0.06833 0.00376 -0.00350 55 1PZ -0.03545 -0.00817 0.05078 -0.00029 -0.00308 56 18 H 1S -0.02179 0.01286 0.02690 0.04879 0.06172 57 19 H 1S 0.01046 -0.01680 -0.02642 0.00399 0.00385 11 12 13 14 15 11 1PY 1.07205 12 1PZ -0.00539 1.00530 13 4 C 1S 0.26464 -0.18858 1.10828 14 1PX 0.28897 -0.52268 -0.05922 1.03401 15 1PY -0.06830 0.14434 -0.02695 0.03399 0.99126 16 1PZ 0.14421 0.63270 -0.02857 0.02472 0.01725 17 5 C 1S -0.01303 0.00140 0.26682 0.00764 0.47796 18 1PX 0.00648 0.00213 0.01163 0.14062 0.00370 19 1PY 0.02080 -0.00880 -0.47779 0.00108 -0.67154 20 1PZ 0.00603 0.00750 0.00965 -0.10974 0.01007 21 6 C 1S -0.01433 0.00005 0.00187 -0.00810 -0.00488 22 1PX -0.00216 0.10600 0.00236 0.00703 0.02138 23 1PY 0.00777 -0.00296 0.01306 -0.00657 0.02095 24 1PZ -0.00053 -0.23347 0.00117 0.00213 0.00856 25 7 C 1S 0.01764 0.00423 0.00416 -0.00085 0.00010 26 1PX -0.02651 -0.05227 -0.00626 -0.00393 -0.00245 27 1PY -0.00931 0.01337 -0.00513 0.00223 -0.00223 28 1PZ 0.00470 0.05294 -0.00182 0.00118 -0.00050 29 8 C 1S 0.00690 -0.00865 0.02297 0.01525 -0.01507 30 1PX 0.01573 0.01712 -0.02736 -0.07553 0.02159 31 1PY -0.00506 -0.00378 0.00809 -0.01610 -0.00557 32 1PZ 0.00843 -0.00532 -0.00552 0.07160 0.00199 33 9 H 1S -0.79707 0.00924 -0.01626 -0.01314 0.00302 34 10 H 1S -0.01368 0.00333 0.57108 -0.63127 -0.37667 35 11 H 1S 0.02902 -0.02017 -0.01941 -0.00204 -0.02312 36 12 H 1S 0.00293 -0.00012 0.04791 0.00314 0.07360 37 13 H 1S -0.00763 -0.00258 -0.00128 0.00169 0.00135 38 14 H 1S -0.01252 -0.00223 0.00451 0.00686 -0.00094 39 15 S 1S 0.00698 0.04290 -0.00047 0.02811 -0.00106 40 1PX -0.00209 -0.01685 -0.00046 -0.00668 0.00019 41 1PY -0.00266 -0.03222 0.00078 0.01888 -0.00111 42 1PZ 0.00249 0.02005 -0.00034 0.00567 -0.00008 43 1D 0 -0.00064 -0.00568 -0.00010 -0.00505 0.00025 44 1D+1 -0.00163 -0.01421 0.00010 -0.00846 0.00018 45 1D-1 -0.00055 -0.00571 0.00024 0.00410 -0.00024 46 1D+2 -0.00222 -0.01107 0.00048 -0.00674 0.00023 47 1D-2 0.00033 0.00518 -0.00010 -0.00463 0.00017 48 16 O 1S -0.00024 -0.00030 -0.00003 -0.00213 0.00009 49 1PX -0.00207 -0.00852 0.00043 -0.00708 0.00030 50 1PY 0.00132 0.01701 -0.00061 -0.01454 0.00069 51 1PZ -0.00293 -0.02270 0.00004 -0.01714 0.00058 52 17 O 1S -0.00076 -0.00306 0.00030 -0.00224 0.00007 53 1PX 0.00396 0.02626 -0.00089 0.01477 -0.00033 54 1PY 0.00211 0.01819 -0.00053 -0.01399 0.00093 55 1PZ 0.00114 0.00848 -0.00014 0.00965 -0.00039 56 18 H 1S 0.02782 0.01167 -0.00646 -0.00451 0.00354 57 19 H 1S 0.00426 0.00420 -0.00222 -0.00627 -0.00274 16 17 18 19 20 16 1PZ 0.99090 17 5 C 1S 0.00104 1.10827 18 1PX -0.10973 -0.05944 1.03465 19 1PY 0.00666 0.02593 -0.03317 0.99014 20 1PZ 0.30739 -0.02902 0.02538 -0.01701 0.99180 21 6 C 1S -0.00090 0.31416 0.39610 0.25175 0.19452 22 1PX 0.00608 -0.38181 -0.16634 -0.29665 -0.51631 23 1PY -0.00621 -0.27121 -0.29917 -0.07824 -0.13575 24 1PZ 0.00754 -0.18364 -0.51613 -0.13581 0.63825 25 7 C 1S 0.00577 0.02298 0.01540 0.01586 0.03589 26 1PX 0.00672 -0.02724 -0.07513 -0.02071 0.07864 27 1PY -0.01004 -0.00842 0.01666 -0.00682 -0.06458 28 1PZ -0.00709 -0.00534 0.07153 -0.00412 -0.15836 29 8 C 1S 0.03672 0.00416 -0.00086 0.00000 0.00580 30 1PX 0.07822 -0.00632 -0.00386 0.00255 0.00642 31 1PY 0.06277 0.00503 -0.00217 -0.00204 0.00988 32 1PZ -0.15921 -0.00190 0.00111 0.00043 -0.00700 33 9 H 1S -0.00701 0.04791 0.00375 -0.07357 0.00048 34 10 H 1S -0.30955 -0.01942 -0.00222 0.02311 -0.00131 35 11 H 1S -0.00088 0.57106 -0.63443 0.36574 -0.31615 36 12 H 1S -0.00084 -0.01627 -0.01315 -0.00327 -0.00693 37 13 H 1S -0.00670 0.00451 0.00677 0.00099 -0.00006 38 14 H 1S -0.00022 -0.00127 0.00166 -0.00146 -0.00659 39 15 S 1S -0.05920 -0.00046 0.02752 0.00025 -0.05801 40 1PX 0.01177 -0.00045 -0.00660 -0.00003 0.01164 41 1PY -0.03411 -0.00076 -0.01823 -0.00067 0.03287 42 1PZ -0.01238 -0.00030 0.00617 -0.00007 -0.01323 43 1D 0 0.01004 -0.00009 -0.00473 -0.00010 0.00944 44 1D+1 0.01750 0.00009 -0.00843 0.00006 0.01744 45 1D-1 -0.00749 -0.00023 -0.00442 -0.00015 0.00820 46 1D+2 0.01540 0.00048 -0.00650 -0.00002 0.01490 47 1D-2 0.00906 0.00011 0.00421 0.00006 -0.00819 48 16 O 1S 0.00438 -0.00003 -0.00207 -0.00002 0.00427 49 1PX 0.01573 0.00042 -0.00696 -0.00008 0.01549 50 1PY 0.02706 0.00060 0.01353 0.00032 -0.02504 51 1PZ 0.03561 0.00002 -0.01720 -0.00009 0.03568 52 17 O 1S 0.00558 0.00030 -0.00219 0.00001 0.00546 53 1PX -0.03271 -0.00088 0.01450 -0.00012 -0.03212 54 1PY 0.02565 0.00051 0.01380 0.00059 -0.02537 55 1PZ -0.02064 -0.00015 0.00903 0.00008 -0.01946 56 18 H 1S -0.01408 -0.00222 -0.00635 0.00288 0.01107 57 19 H 1S 0.01102 -0.00649 -0.00460 -0.00385 -0.01387 21 22 23 24 25 21 6 C 1S 1.11098 22 1PX 0.00588 0.98477 23 1PY 0.06957 0.00501 1.07226 24 1PZ -0.00072 -0.01953 0.00399 1.00498 25 7 C 1S -0.01892 -0.01349 -0.00715 -0.00853 1.13263 26 1PX 0.02547 0.01860 -0.01520 0.01711 0.05808 27 1PY -0.01370 0.00560 -0.00524 0.00403 0.02367 28 1PZ 0.01014 0.01352 -0.00837 -0.00495 0.00564 29 8 C 1S 0.01945 0.02799 -0.01731 0.00425 -0.02635 30 1PX -0.03049 -0.02201 0.02548 -0.05311 -0.02732 31 1PY 0.01391 0.02639 -0.00920 -0.01298 -0.02712 32 1PZ 0.00366 -0.01964 -0.00361 0.05345 0.02656 33 9 H 1S 0.00805 0.00121 -0.00292 -0.00004 -0.00703 34 10 H 1S 0.03950 -0.04165 -0.02972 -0.01960 0.00509 35 11 H 1S -0.01937 0.01038 0.01383 0.00307 -0.00719 36 12 H 1S 0.56936 0.01046 0.79722 -0.00506 -0.01044 37 13 H 1S -0.01834 -0.01897 0.01232 -0.00240 0.54803 38 14 H 1S -0.00649 -0.00966 0.00749 -0.00262 0.01030 39 15 S 1S 0.00699 -0.00857 -0.00627 0.04342 0.01320 40 1PX -0.00393 0.00367 0.00180 -0.01681 -0.04130 41 1PY 0.00546 -0.00793 -0.00216 0.03287 0.07049 42 1PZ 0.00493 -0.00300 -0.00207 0.01894 0.04156 43 1D 0 0.00006 0.00238 0.00058 -0.00608 0.00173 44 1D+1 -0.00217 0.00375 0.00140 -0.01415 -0.01148 45 1D-1 0.00129 -0.00108 -0.00035 0.00514 0.01687 46 1D+2 -0.00193 0.00161 0.00203 -0.01133 0.00118 47 1D-2 -0.00082 0.00182 0.00028 -0.00571 -0.01731 48 16 O 1S 0.00024 0.00021 0.00024 -0.00040 0.00688 49 1PX -0.00069 0.00129 0.00192 -0.00870 0.01709 50 1PY -0.00304 0.00472 0.00113 -0.01801 -0.03246 51 1PZ -0.00240 0.00625 0.00254 -0.02252 -0.00186 52 17 O 1S -0.00063 0.00010 0.00070 -0.00312 0.00220 53 1PX 0.00445 -0.00532 -0.00351 0.02647 0.01463 54 1PY -0.00375 0.00354 0.00177 -0.01824 -0.03641 55 1PZ -0.00016 -0.00327 -0.00108 0.00929 -0.02221 56 18 H 1S 0.00399 0.00386 -0.00414 0.00433 0.00224 57 19 H 1S 0.04896 0.06199 -0.02715 0.01256 0.55608 26 27 28 29 30 26 1PX 1.05895 27 1PY -0.03858 1.13080 28 1PZ 0.01908 -0.03981 1.08432 29 8 C 1S -0.02795 0.02763 0.02696 1.13274 30 1PX -0.09960 0.06051 0.12371 0.05849 1.05865 31 1PY -0.05939 0.03999 0.08711 -0.02291 0.03830 32 1PZ 0.12436 -0.09029 -0.22828 0.00587 0.01790 33 9 H 1S 0.01012 0.00604 -0.00197 -0.01044 0.01218 34 10 H 1S -0.00789 -0.00196 0.00134 -0.00719 0.01058 35 11 H 1S 0.01052 0.00356 0.00326 0.00509 -0.00792 36 12 H 1S 0.01210 0.00580 -0.00568 -0.00702 0.01019 37 13 H 1S 0.05337 0.79061 -0.18413 0.01024 0.01195 38 14 H 1S 0.01217 -0.00894 -0.00876 0.54781 0.05963 39 15 S 1S 0.08887 -0.06315 -0.15467 0.01407 0.08967 40 1PX -0.06156 0.06808 0.11170 -0.04280 -0.06239 41 1PY 0.13604 -0.08312 -0.16746 -0.07163 -0.13548 42 1PZ 0.08100 -0.06953 -0.07772 0.04510 0.08647 43 1D 0 -0.00427 0.00038 0.03223 0.00253 -0.00259 44 1D+1 -0.03547 0.02897 0.05132 -0.01247 -0.03666 45 1D-1 0.03090 -0.02128 -0.02791 -0.01723 -0.03194 46 1D+2 -0.01707 -0.00024 0.02045 0.00163 -0.01642 47 1D-2 -0.02786 0.02227 0.03830 0.01749 0.02691 48 16 O 1S 0.00659 -0.00612 0.00594 0.00698 0.00675 49 1PX 0.00962 -0.01483 -0.00475 0.01750 0.00996 50 1PY -0.05894 0.03484 0.07111 0.03314 0.05752 51 1PZ -0.03806 0.02438 0.09276 -0.00325 -0.03999 52 17 O 1S -0.00373 -0.00210 -0.00412 0.00230 -0.00369 53 1PX 0.04994 -0.02815 -0.05346 0.01495 0.05007 54 1PY -0.05927 0.03629 0.06534 0.03649 0.05878 55 1PZ -0.00331 0.01112 -0.02375 -0.02365 -0.00528 56 18 H 1S 0.00420 -0.01398 -0.00293 0.55580 0.52566 57 19 H 1S 0.53136 -0.28844 0.52518 0.00225 0.00397 31 32 33 34 35 31 1PY 1.13322 32 1PZ 0.03902 1.08376 33 9 H 1S -0.00581 -0.00547 0.84424 34 10 H 1S -0.00342 0.00333 -0.01435 0.84967 35 11 H 1S 0.00192 0.00127 -0.01293 -0.01107 0.84965 36 12 H 1S -0.00599 -0.00183 0.01133 -0.01294 -0.01436 37 13 H 1S 0.00877 -0.00866 0.00905 -0.00037 -0.00405 38 14 H 1S -0.79361 -0.16915 0.01795 -0.00404 -0.00037 39 15 S 1S 0.06170 -0.15617 -0.00280 0.00198 0.00197 40 1PX -0.06789 0.11501 -0.00072 -0.00044 -0.00044 41 1PY -0.07943 0.16840 -0.00150 -0.00142 0.00142 42 1PZ 0.07249 -0.08512 -0.00005 0.00080 0.00075 43 1D 0 0.00140 0.03101 0.00046 -0.00013 -0.00015 44 1D+1 -0.02947 0.05332 0.00074 -0.00046 -0.00046 45 1D-1 -0.02110 0.03062 -0.00035 -0.00030 0.00027 46 1D+2 0.00141 0.01930 0.00114 -0.00069 -0.00069 47 1D-2 0.02106 -0.03741 0.00032 0.00015 -0.00016 48 16 O 1S 0.00644 0.00574 0.00037 -0.00004 -0.00004 49 1PX 0.01528 -0.00582 0.00080 -0.00068 -0.00067 50 1PY 0.03276 -0.06801 0.00066 0.00080 -0.00083 51 1PZ -0.02415 0.09542 0.00189 -0.00081 -0.00078 52 17 O 1S 0.00214 -0.00455 0.00047 -0.00028 -0.00028 53 1PX 0.02768 -0.05356 -0.00153 0.00137 0.00136 54 1PY 0.03471 -0.06591 0.00084 0.00100 -0.00099 55 1PZ -0.01305 -0.02088 -0.00163 0.00029 0.00032 56 18 H 1S 0.30110 0.52378 0.00345 0.01042 0.00077 57 19 H 1S 0.01388 -0.00290 -0.00270 0.00077 0.01046 36 37 38 39 40 36 12 H 1S 0.84430 37 13 H 1S 0.01795 0.83434 38 14 H 1S 0.00903 0.00357 0.83415 39 15 S 1S -0.00281 0.00940 0.00939 1.82234 40 1PX -0.00070 -0.00143 -0.00139 -0.17644 0.82029 41 1PY 0.00148 0.00790 -0.00892 0.00367 -0.00131 42 1PZ -0.00010 -0.00314 -0.00301 0.16058 -0.06250 43 1D 0 0.00044 -0.00522 -0.00542 -0.05564 -0.00701 44 1D+1 0.00076 0.00232 0.00248 -0.14353 0.07448 45 1D-1 0.00040 -0.00146 0.00089 -0.00244 0.00165 46 1D+2 0.00113 -0.00505 -0.00527 -0.07052 0.11440 47 1D-2 -0.00030 0.00056 -0.00031 -0.00234 0.00102 48 16 O 1S 0.00037 -0.00186 -0.00186 0.06969 -0.08207 49 1PX 0.00082 -0.00392 -0.00392 0.13629 0.45082 50 1PY -0.00058 -0.00310 0.00361 0.00265 -0.00332 51 1PZ 0.00190 -0.00330 -0.00337 0.18377 -0.19594 52 17 O 1S 0.00047 0.00009 0.00012 0.06821 0.34308 53 1PX -0.00154 -0.00164 -0.00175 -0.15454 -0.55296 54 1PY -0.00085 -0.00237 0.00315 -0.00265 -0.00674 55 1PZ -0.00160 0.00554 0.00547 -0.16089 -0.44019 56 18 H 1S -0.00269 0.00024 0.01037 -0.01995 -0.00275 57 19 H 1S 0.00347 0.01033 0.00032 -0.01904 -0.00316 41 42 43 44 45 41 1PY 0.75631 42 1PZ 0.00116 0.81152 43 1D 0 -0.00107 -0.11594 0.10800 44 1D+1 -0.00152 -0.05239 0.06309 0.20767 45 1D-1 -0.03201 -0.00319 0.00128 0.00260 0.05426 46 1D+2 -0.00024 -0.03263 -0.01053 0.09181 -0.00008 47 1D-2 0.03482 -0.00125 0.00009 0.00244 0.03399 48 16 O 1S -0.00561 -0.35297 0.09157 0.08346 0.00279 49 1PX -0.00566 -0.32387 0.20839 -0.22801 0.00294 50 1PY 0.63442 -0.01944 0.01042 0.00684 -0.26667 51 1PZ -0.01999 -0.63060 0.21157 0.31891 0.01140 52 17 O 1S 0.00166 0.12141 -0.00575 0.09826 0.00105 53 1PX -0.00404 -0.30560 -0.07831 -0.36419 -0.00488 54 1PY 0.62624 -0.00363 0.00011 -0.00200 0.15774 55 1PZ -0.00327 0.36701 0.27702 0.11636 0.00291 56 18 H 1S -0.03513 0.04216 0.02074 0.00457 -0.01327 57 19 H 1S 0.03605 0.04103 0.01962 0.00456 0.01424 46 47 48 49 50 46 1D+2 0.06940 47 1D-2 0.00091 0.04557 48 16 O 1S 0.02501 0.00133 1.87459 49 1PX -0.16270 -0.00327 -0.08029 1.66052 50 1PY 0.00578 -0.12613 -0.00376 -0.00149 1.62690 51 1PZ 0.10148 0.00685 -0.24770 -0.12425 -0.00240 52 17 O 1S 0.08165 0.00153 0.04457 -0.08490 0.00127 53 1PX -0.18657 -0.00547 -0.08106 0.10170 -0.00168 54 1PY -0.00443 0.25006 0.00130 0.00440 -0.28455 55 1PZ -0.14425 -0.00212 0.07408 0.26160 0.00595 56 18 H 1S 0.00646 0.00686 0.01313 0.01766 0.01939 57 19 H 1S 0.00594 -0.00661 0.01292 0.01756 -0.01815 51 52 53 54 55 51 1PZ 1.47324 52 17 O 1S 0.07268 1.87409 53 1PX -0.09440 0.23405 1.52184 54 1PY 0.00646 0.00172 -0.00223 1.63560 55 1PZ 0.12588 0.11003 -0.14392 -0.00040 1.63276 56 18 H 1S 0.02955 0.00340 -0.01317 0.01550 -0.01382 57 19 H 1S 0.02929 0.00338 -0.01301 -0.01546 -0.01298 56 57 56 18 H 1S 0.82363 57 19 H 1S 0.03706 0.82405 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09025 2 1PX 0.00000 0.94266 3 1PY 0.00000 0.00000 0.95255 4 1PZ 0.00000 0.00000 0.00000 0.95999 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09033 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94223 7 1PY 0.00000 0.95258 8 1PZ 0.00000 0.00000 0.95988 9 3 C 1S 0.00000 0.00000 0.00000 1.11093 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98494 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07205 12 1PZ 0.00000 1.00530 13 4 C 1S 0.00000 0.00000 1.10828 14 1PX 0.00000 0.00000 0.00000 1.03401 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99126 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99090 17 5 C 1S 0.00000 1.10827 18 1PX 0.00000 0.00000 1.03465 19 1PY 0.00000 0.00000 0.00000 0.99014 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99180 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11098 22 1PX 0.00000 0.98477 23 1PY 0.00000 0.00000 1.07226 24 1PZ 0.00000 0.00000 0.00000 1.00498 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13263 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05895 27 1PY 0.00000 1.13080 28 1PZ 0.00000 0.00000 1.08432 29 8 C 1S 0.00000 0.00000 0.00000 1.13274 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05865 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13322 32 1PZ 0.00000 1.08376 33 9 H 1S 0.00000 0.00000 0.84424 34 10 H 1S 0.00000 0.00000 0.00000 0.84967 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84965 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84430 37 13 H 1S 0.00000 0.83434 38 14 H 1S 0.00000 0.00000 0.83415 39 15 S 1S 0.00000 0.00000 0.00000 1.82234 40 1PX 0.00000 0.00000 0.00000 0.00000 0.82029 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75631 42 1PZ 0.00000 0.81152 43 1D 0 0.00000 0.00000 0.10800 44 1D+1 0.00000 0.00000 0.00000 0.20767 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05426 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06940 47 1D-2 0.00000 0.04557 48 16 O 1S 0.00000 0.00000 1.87459 49 1PX 0.00000 0.00000 0.00000 1.66052 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62690 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47324 52 17 O 1S 0.00000 1.87409 53 1PX 0.00000 0.00000 1.52184 54 1PY 0.00000 0.00000 0.00000 1.63560 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63276 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82363 57 19 H 1S 0.00000 0.82405 Gross orbital populations: 1 1 1 C 1S 1.09025 2 1PX 0.94266 3 1PY 0.95255 4 1PZ 0.95999 5 2 C 1S 1.09033 6 1PX 0.94223 7 1PY 0.95258 8 1PZ 0.95988 9 3 C 1S 1.11093 10 1PX 0.98494 11 1PY 1.07205 12 1PZ 1.00530 13 4 C 1S 1.10828 14 1PX 1.03401 15 1PY 0.99126 16 1PZ 0.99090 17 5 C 1S 1.10827 18 1PX 1.03465 19 1PY 0.99014 20 1PZ 0.99180 21 6 C 1S 1.11098 22 1PX 0.98477 23 1PY 1.07226 24 1PZ 1.00498 25 7 C 1S 1.13263 26 1PX 1.05895 27 1PY 1.13080 28 1PZ 1.08432 29 8 C 1S 1.13274 30 1PX 1.05865 31 1PY 1.13322 32 1PZ 1.08376 33 9 H 1S 0.84424 34 10 H 1S 0.84967 35 11 H 1S 0.84965 36 12 H 1S 0.84430 37 13 H 1S 0.83434 38 14 H 1S 0.83415 39 15 S 1S 1.82234 40 1PX 0.82029 41 1PY 0.75631 42 1PZ 0.81152 43 1D 0 0.10800 44 1D+1 0.20767 45 1D-1 0.05426 46 1D+2 0.06940 47 1D-2 0.04557 48 16 O 1S 1.87459 49 1PX 1.66052 50 1PY 1.62690 51 1PZ 1.47324 52 17 O 1S 1.87409 53 1PX 1.52184 54 1PY 1.63560 55 1PZ 1.63276 56 18 H 1S 0.82363 57 19 H 1S 0.82405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.945459 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.945029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124449 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124853 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172986 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.406712 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.408367 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849674 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849653 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844299 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.834336 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834147 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.695365 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.635241 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.664281 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823630 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824049 Mulliken charges: 1 1 C 0.054541 2 C 0.054971 3 C -0.173227 4 C -0.124449 5 C -0.124853 6 C -0.172986 7 C -0.406712 8 C -0.408367 9 H 0.155755 10 H 0.150326 11 H 0.150347 12 H 0.155701 13 H 0.165664 14 H 0.165853 15 S 1.304635 16 O -0.635241 17 O -0.664281 18 H 0.176370 19 H 0.175951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054541 2 C 0.054971 3 C -0.017472 4 C 0.025877 5 C 0.025494 6 C -0.017285 7 C -0.065096 8 C -0.066143 15 S 1.304635 16 O -0.635241 17 O -0.664281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2571 Y= 0.0316 Z= 1.9312 Tot= 3.7868 N-N= 3.376115598353D+02 E-N=-6.033280180835D+02 KE=-3.433886686876D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178298 -0.910830 2 O -1.109132 -1.100760 3 O -1.092534 -0.872329 4 O -1.032031 -1.025048 5 O -0.998338 -1.003340 6 O -0.911248 -0.910592 7 O -0.858117 -0.858995 8 O -0.781918 -0.776838 9 O -0.736522 -0.735538 10 O -0.730782 -0.607066 11 O -0.641185 -0.624234 12 O -0.620420 -0.576584 13 O -0.602141 -0.607668 14 O -0.553466 -0.468335 15 O -0.552396 -0.405596 16 O -0.541696 -0.433533 17 O -0.537557 -0.519603 18 O -0.532448 -0.420993 19 O -0.521072 -0.532090 20 O -0.511180 -0.481290 21 O -0.482263 -0.441541 22 O -0.466598 -0.448516 23 O -0.443009 -0.438396 24 O -0.434016 -0.269420 25 O -0.430775 -0.269330 26 O -0.414955 -0.384887 27 O -0.400657 -0.406270 28 O -0.330359 -0.327784 29 O -0.329159 -0.312028 30 V -0.053387 -0.296839 31 V -0.015224 -0.170461 32 V 0.017160 -0.261506 33 V 0.027567 -0.235091 34 V 0.044422 -0.099333 35 V 0.081755 -0.238647 36 V 0.103171 -0.035004 37 V 0.129696 -0.215421 38 V 0.133449 -0.208231 39 V 0.146991 -0.229804 40 V 0.158834 -0.196369 41 V 0.170620 -0.216360 42 V 0.176803 -0.197569 43 V 0.183819 -0.208255 44 V 0.196881 -0.235286 45 V 0.197617 -0.221703 46 V 0.202340 -0.240146 47 V 0.204158 -0.242962 48 V 0.208279 -0.268430 49 V 0.213758 -0.227041 50 V 0.214937 -0.230114 51 V 0.215046 -0.231736 52 V 0.220767 -0.229084 53 V 0.291964 -0.072859 54 V 0.296194 -0.123908 55 V 0.303354 -0.088977 56 V 0.305927 -0.106451 57 V 0.340225 -0.037596 Total kinetic energy from orbitals=-3.433886686876D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full||Title Card Required||0,1|C,0.5627173638,-0.732 6505465,0.4363493325|C,0.5625015238,0.7319996223,0.4366005219|C,1.7473 218714,1.4148220083,-0.073675891|C,2.8276630639,0.725621722,-0.5092076 798|C,2.8283920032,-0.7244663286,-0.5088374595|C,1.7487182655,-1.41453 4769,-0.0732161383|C,-0.5901804763,-1.4177720304,0.7099758621|C,-0.591 9317968,1.4157818684,0.7100838262|H,1.7293100621,2.5046408791,-0.07417 55397|H,3.7205349994,1.2321999008,-0.8743404388|H,3.7218613778,-1.2302 950371,-0.8735597931|H,1.7318251765,-2.504362397,-0.0730105185|H,-0.68 63430043,-2.474185353,0.4867130062|H,-0.688510053,2.472455241,0.487499 6503|S,-1.8185533404,0.0112433622,-0.7726613909|O,-1.3221680374,0.0183 915392,-2.1062526293|O,-3.166248486,0.012940976,-0.3099021929|H,-1.353 3085449,1.0818055139,1.4087292402|H,-1.3564587685,-1.0826504116,1.4020 990325||Version=EM64W-G09RevD.01|State=1-A|HF=0.003845|RMSD=8.021e-009 |RMSF=1.015e-003|Dipole=1.2232983,-0.0101014,0.8503084|PG=C01 [X(C8H8O 2S1)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:44:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5627173638,-0.7326505465,0.4363493325 C,0,0.5625015238,0.7319996223,0.4366005219 C,0,1.7473218714,1.4148220083,-0.073675891 C,0,2.8276630639,0.725621722,-0.5092076798 C,0,2.8283920032,-0.7244663286,-0.5088374595 C,0,1.7487182655,-1.414534769,-0.0732161383 C,0,-0.5901804763,-1.4177720304,0.7099758621 C,0,-0.5919317968,1.4157818684,0.7100838262 H,0,1.7293100621,2.5046408791,-0.0741755397 H,0,3.7205349994,1.2321999008,-0.8743404388 H,0,3.7218613778,-1.2302950371,-0.8735597931 H,0,1.7318251765,-2.504362397,-0.0730105185 H,0,-0.6863430043,-2.474185353,0.4867130062 H,0,-0.688510053,2.472455241,0.4874996503 S,0,-1.8185533404,0.0112433622,-0.7726613909 O,0,-1.3221680374,0.0183915392,-2.1062526293 O,0,-3.166248486,0.012940976,-0.3099021929 H,0,-1.3533085449,1.0818055139,1.4087292402 H,0,-1.3564587685,-1.0826504116,1.4020990325 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4599 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3687 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3693 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3534 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4501 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3534 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3977 frozen, calculate D2E/DX2 analyt! ! R15 R(7,19) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3824 frozen, calculate D2E/DX2 analyt! ! R18 R(8,18) 1.086 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.423 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8569 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.026 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3505 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8809 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9678 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3704 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4816 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.0326 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4794 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.633 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6817 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6848 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6348 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6825 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6822 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.486 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.0246 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4831 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.4228 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.5491 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 124.5751 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.0795 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.6865 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 81.294 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 121.385 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 90.8808 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 124.471 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 113.6378 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.6762 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 81.843 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 72.7075 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.8149 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 106.5248 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.6224 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 106.5072 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 129.366 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0557 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.0754 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.0523 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0326 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2827 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6241 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.2527 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.6541 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.0078 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.0607 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -33.7305 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.7478 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.6948 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 156.514 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.3628 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.546 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.235 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.6738 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.0358 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -46.4087 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 34.2932 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.6282 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.2553 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -156.0428 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.3646 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.9038 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5846 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1469 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0125 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7523 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7295 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0103 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.3534 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5938 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.9173 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1355 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.9491 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 57.7943 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.5432 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -176.0733 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -67.3299 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 81.3326 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 73.9868 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -177.2699 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -28.6073 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 50.9505 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -58.0404 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 153.568 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.0696 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 67.0788 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3129 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -73.7745 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 177.2347 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 28.843 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 0.562717 -0.732651 0.436349 2 6 0 0.562502 0.732000 0.436601 3 6 0 1.747322 1.414822 -0.073676 4 6 0 2.827663 0.725622 -0.509208 5 6 0 2.828392 -0.724466 -0.508837 6 6 0 1.748718 -1.414535 -0.073216 7 6 0 -0.590180 -1.417772 0.709976 8 6 0 -0.591932 1.415782 0.710084 9 1 0 1.729310 2.504641 -0.074176 10 1 0 3.720535 1.232200 -0.874340 11 1 0 3.721861 -1.230295 -0.873560 12 1 0 1.731825 -2.504362 -0.073011 13 1 0 -0.686343 -2.474185 0.486713 14 1 0 -0.688510 2.472455 0.487500 15 16 0 -1.818553 0.011243 -0.772661 16 8 0 -1.322168 0.018392 -2.106253 17 8 0 -3.166248 0.012941 -0.309902 18 1 0 -1.353309 1.081806 1.408729 19 1 0 -1.356459 -1.082650 1.402099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464650 0.000000 3 C 2.505005 1.459598 0.000000 4 C 2.854928 2.454700 1.353448 0.000000 5 C 2.454939 2.854716 2.436110 1.450088 0.000000 6 C 1.459870 2.504922 2.829357 2.436079 1.353387 7 C 1.368735 2.454573 3.755212 4.214522 3.694972 8 C 2.454365 1.369331 2.467061 3.695487 4.214860 9 H 3.478740 2.182794 1.089968 2.135542 3.438611 10 H 3.943394 3.455711 2.137284 1.089570 2.181296 11 H 3.455966 3.943181 3.396361 2.181273 1.089574 12 H 2.182939 3.478658 3.919215 3.438594 2.135517 13 H 2.143742 3.441184 4.621811 4.855807 4.050432 14 H 3.441059 2.144016 2.714182 4.050719 4.856088 15 S 2.772280 2.766085 3.895392 4.708192 4.712215 16 O 3.252950 3.244583 3.937405 4.502424 4.508960 17 O 3.875304 3.870128 5.115100 6.039422 6.043100 18 H 2.812282 2.176632 3.452873 4.613662 4.942297 19 H 2.176789 2.812037 4.248380 4.942653 4.614428 6 7 8 9 10 6 C 0.000000 7 C 2.466546 0.000000 8 C 3.755382 2.833554 0.000000 9 H 3.919224 4.623879 2.681201 0.000000 10 H 3.396331 5.302328 4.597986 2.494864 0.000000 11 H 2.137238 4.597438 5.302684 4.308018 2.462495 12 H 1.089959 2.680570 4.623918 5.009004 4.308015 13 H 2.714020 1.084022 3.897519 5.562256 5.916953 14 H 4.622032 3.897824 1.084172 2.482412 4.778339 15 S 3.904804 2.397749 2.382407 4.392294 5.672969 16 O 3.951817 3.244921 3.227646 4.429706 5.331022 17 O 5.123534 3.118207 3.104101 5.498239 7.016621 18 H 4.248582 2.705274 1.085974 3.704862 5.565870 19 H 3.453813 1.085598 2.702878 4.956815 6.026323 11 12 13 14 15 11 H 0.000000 12 H 2.494869 0.000000 13 H 4.778061 2.482285 0.000000 14 H 5.917281 5.562455 4.946641 0.000000 15 S 5.678714 4.407150 3.007537 2.987067 0.000000 16 O 5.340504 4.452554 3.652490 3.626500 1.422995 17 O 7.022065 5.512174 3.601434 3.581096 1.424932 18 H 6.025944 4.957237 3.733635 1.795697 2.474070 19 H 5.566844 3.706037 1.795371 3.731142 2.477845 16 17 18 19 16 O 0.000000 17 O 2.574400 0.000000 18 H 3.672454 2.717152 0.000000 19 H 3.677227 2.721508 2.164468 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 -0.655240 0.741072 0.645916 2 6 0 -0.649705 -0.723502 0.659712 3 6 0 -1.792146 -1.415954 0.071694 4 6 0 -2.840772 -0.735333 -0.446921 5 6 0 -2.846810 0.714684 -0.460000 6 6 0 -1.803883 1.413261 0.045915 7 6 0 0.472420 1.433568 0.995588 8 6 0 0.484485 -1.399838 1.021997 9 1 0 -1.770174 -2.505646 0.082561 10 1 0 -3.703136 -1.248994 -0.870765 11 1 0 -3.713489 1.213381 -0.892829 12 1 0 -1.791021 2.503110 0.037270 13 1 0 0.580582 2.488344 0.770087 14 1 0 0.600714 -2.458036 0.816723 15 16 0 1.809712 -0.003365 -0.381392 16 8 0 1.410818 -0.024584 -1.747169 17 8 0 3.120525 0.004876 0.177298 18 1 0 1.192276 -1.056350 1.770588 19 1 0 1.188008 1.107953 1.744208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9856876 0.7022011 0.6568646 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.238223252922 1.400423887753 1.220604034486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.227763996131 -1.367221333573 1.246674593212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.386665774315 -2.675765634376 0.135481378618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.368280455907 -1.389577262131 -0.844558482223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.379691195548 1.350557241523 -0.869273534142 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.408845402647 2.670676596854 0.086766889410 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.892744649389 2.709050353561 1.881387889124 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.915544780080 -2.645310409311 1.931293981684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.345143837230 -4.734985348341 0.156017465992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.997912845117 -2.360256875537 -1.645506575447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.017477753483 2.292957131401 -1.687202590167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.384538803905 4.730191571023 0.070430738028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.097140898657 4.702288927373 1.455254209895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.135184395734 -4.645015229869 1.543383254656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.419860507040 -0.006358985988 -0.720726037335 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.666060108259 -0.046457903089 -3.301671606940 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.896937144754 0.009213777492 0.335043914081 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.253075353304 -1.996212368098 3.345926069214 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.245010343298 2.093728330826 3.296075067059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6115598353 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Cheletropic\CHELO Xylylene Redundant Opt.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=1902639. 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) = 0.384503052305E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.26D-01 Max=4.41D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.54D-02 Max=8.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.49D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.58D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.22D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.62D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.03D-04 Max=8.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.52D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=4.81D-06 Max=3.34D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.12D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.04D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.67D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.42D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.57D-09 Max=2.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.05 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 -- -1.17830 -1.10913 -1.09253 -1.03203 -0.99834 Alpha occ. eigenvalues -- -0.91125 -0.85812 -0.78192 -0.73652 -0.73078 Alpha occ. eigenvalues -- -0.64119 -0.62042 -0.60214 -0.55347 -0.55240 Alpha occ. eigenvalues -- -0.54170 -0.53756 -0.53245 -0.52107 -0.51118 Alpha occ. eigenvalues -- -0.48226 -0.46660 -0.44301 -0.43402 -0.43078 Alpha occ. eigenvalues -- -0.41496 -0.40066 -0.33036 -0.32916 Alpha virt. eigenvalues -- -0.05339 -0.01522 0.01716 0.02757 0.04442 Alpha virt. eigenvalues -- 0.08176 0.10317 0.12970 0.13345 0.14699 Alpha virt. eigenvalues -- 0.15883 0.17062 0.17680 0.18382 0.19688 Alpha virt. eigenvalues -- 0.19762 0.20234 0.20416 0.20828 0.21376 Alpha virt. eigenvalues -- 0.21494 0.21505 0.22077 0.29196 0.29619 Alpha virt. eigenvalues -- 0.30335 0.30593 0.34022 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17830 -1.10913 -1.09253 -1.03203 -0.99834 1 1 C 1S 0.05974 0.41270 -0.05954 -0.24987 -0.30283 2 1PX 0.02490 -0.02801 0.00195 -0.18499 -0.00067 3 1PY -0.00986 -0.05916 0.00529 0.02433 -0.20428 4 1PZ -0.00319 -0.03192 -0.00467 -0.06776 0.01962 5 2 C 1S 0.06032 0.41286 -0.05911 -0.25051 0.30161 6 1PX 0.02525 -0.02840 0.00208 -0.18503 0.00188 7 1PY 0.00960 0.05825 -0.00564 -0.02662 -0.20465 8 1PZ -0.00348 -0.03314 -0.00468 -0.06726 -0.01612 9 3 C 1S 0.01808 0.32693 -0.04683 0.17533 0.38053 10 1PX 0.00957 0.01650 -0.00015 -0.15229 0.03724 11 1PY 0.00709 0.11603 -0.01584 0.06286 0.00368 12 1PZ 0.00273 0.00699 -0.00175 -0.07132 0.01773 13 4 C 1S 0.00849 0.29642 -0.04513 0.38818 0.17246 14 1PX 0.00566 0.09839 -0.01345 0.03786 0.07628 15 1PY 0.00162 0.04507 -0.00689 0.06432 -0.11836 16 1PZ 0.00229 0.04813 -0.00712 0.01971 0.03820 17 5 C 1S 0.00846 0.29639 -0.04523 0.38841 -0.17144 18 1PX 0.00564 0.09874 -0.01357 0.03852 -0.07532 19 1PY -0.00155 -0.04339 0.00658 -0.06347 -0.11987 20 1PZ 0.00231 0.04890 -0.00726 0.02091 -0.03602 21 6 C 1S 0.01784 0.32679 -0.04716 0.17597 -0.38033 22 1PX 0.00946 0.01739 -0.00041 -0.15162 -0.03780 23 1PY -0.00697 -0.11572 0.01581 -0.06541 0.00292 24 1PZ 0.00282 0.00905 -0.00206 -0.07008 -0.01801 25 7 C 1S 0.06514 0.20132 -0.05171 -0.31570 -0.30522 26 1PX 0.00763 -0.08829 -0.00003 0.05412 0.10077 27 1PY -0.02652 -0.06644 0.01378 0.08027 0.00011 28 1PZ -0.01729 -0.02986 -0.00595 0.00912 0.03581 29 8 C 1S 0.06674 0.20150 -0.05156 -0.31689 0.30427 30 1PX 0.00795 -0.08893 -0.00031 0.05502 -0.10034 31 1PY 0.02645 0.06510 -0.01388 -0.07960 -0.00173 32 1PZ -0.01847 -0.03107 -0.00604 0.01063 -0.03563 33 9 H 1S 0.00613 0.09996 -0.01477 0.04586 0.17389 34 10 H 1S 0.00151 0.08404 -0.01332 0.14427 0.06939 35 11 H 1S 0.00150 0.08403 -0.01335 0.14436 -0.06897 36 12 H 1S 0.00600 0.09992 -0.01493 0.04615 -0.17389 37 13 H 1S 0.02198 0.06560 -0.01735 -0.10579 -0.14123 38 14 H 1S 0.02274 0.06568 -0.01726 -0.10632 0.14096 39 15 S 1S 0.63443 -0.02822 -0.00742 -0.02037 0.00013 40 1PX 0.15110 -0.11878 -0.30379 0.09488 -0.00056 41 1PY -0.00280 -0.00042 -0.00552 -0.00026 -0.04705 42 1PZ -0.14305 -0.00095 -0.36768 -0.07139 0.00143 43 1D 0 0.04193 0.00534 0.07588 0.00354 -0.00004 44 1D+1 0.07491 -0.01511 -0.00902 0.01577 -0.00020 45 1D-1 0.00189 -0.00009 0.00140 0.00030 -0.00354 46 1D+2 0.05240 -0.01235 -0.04316 0.00722 0.00000 47 1D-2 0.00118 -0.00016 -0.00012 0.00013 0.00423 48 16 O 1S 0.44609 0.02071 0.58766 0.06149 -0.00111 49 1PX 0.09879 -0.01883 0.03046 0.02561 -0.00026 50 1PY 0.00367 0.00004 0.00282 0.00027 -0.01116 51 1PZ 0.24461 0.00844 0.18099 0.00511 0.00002 52 17 O 1S 0.42882 -0.15571 -0.57031 0.08845 -0.00040 53 1PX -0.22637 0.04731 0.17828 -0.00898 -0.00001 54 1PY -0.00200 0.00040 0.00069 -0.00026 -0.01124 55 1PZ -0.12495 0.03191 0.04488 -0.03035 0.00035 56 18 H 1S 0.03863 0.07035 -0.03711 -0.14308 0.09342 57 19 H 1S 0.03809 0.07031 -0.03697 -0.14273 -0.09364 6 7 8 9 10 O O O O O Eigenvalues -- -0.91125 -0.85812 -0.78192 -0.73652 -0.73078 1 1 C 1S -0.13264 -0.19618 0.20758 -0.20920 -0.03666 2 1PX -0.15778 0.21411 0.04113 0.13668 -0.02583 3 1PY -0.08788 0.07204 -0.31014 -0.12141 -0.05027 4 1PZ -0.05934 0.08413 0.03548 0.06717 -0.05539 5 2 C 1S 0.13109 -0.19754 0.20790 0.21107 -0.02290 6 1PX 0.15889 0.21414 0.03871 -0.13280 -0.03607 7 1PY -0.08561 -0.06788 0.31085 -0.12738 0.04094 8 1PZ 0.06106 0.08527 0.02971 -0.06069 -0.06154 9 3 C 1S -0.28431 -0.18880 -0.28885 0.12616 0.04433 10 1PX 0.16663 -0.14976 0.01841 0.26018 -0.00211 11 1PY -0.01193 -0.01800 0.19882 -0.01055 0.01019 12 1PZ 0.07835 -0.08089 0.01218 0.13296 -0.01141 13 4 C 1S -0.28136 0.29512 0.10100 -0.24204 -0.04139 14 1PX -0.06536 -0.15441 -0.10820 0.06522 0.05817 15 1PY 0.18607 0.11495 0.20173 0.15125 -0.02600 16 1PZ -0.03441 -0.07908 -0.05262 0.03234 0.02415 17 5 C 1S 0.28272 0.29376 0.10130 0.24459 -0.02464 18 1PX 0.06343 -0.15358 -0.10655 -0.07055 0.05284 19 1PY 0.18684 -0.11853 -0.20336 0.14797 0.03715 20 1PZ 0.03081 -0.07702 -0.04895 -0.03670 0.02104 21 6 C 1S 0.28385 -0.18941 -0.28887 -0.12895 0.03493 22 1PX -0.16736 -0.14875 0.01974 -0.25955 -0.01987 23 1PY -0.01469 0.01531 -0.19843 -0.01406 -0.01141 24 1PZ -0.07852 -0.08057 0.01565 -0.13168 -0.02014 25 7 C 1S -0.35709 0.28073 -0.16949 0.24811 -0.07533 26 1PX 0.03163 0.10658 -0.06054 0.19850 0.07492 27 1PY -0.00137 0.01076 -0.17570 0.07191 -0.04924 28 1PZ 0.00347 0.04984 -0.01117 0.08944 -0.04014 29 8 C 1S 0.35744 0.27936 -0.16952 -0.24115 -0.09404 30 1PX -0.03099 0.10717 -0.06227 -0.20329 0.06194 31 1PY -0.00195 -0.00894 0.17506 0.06506 0.05468 32 1PZ -0.00317 0.05016 -0.01468 -0.08767 -0.04908 33 9 H 1S -0.11757 -0.07444 -0.24936 0.06738 0.01268 34 10 H 1S -0.13803 0.18914 0.05251 -0.19188 -0.04571 35 11 H 1S 0.13876 0.18837 0.05272 0.19485 -0.03213 36 12 H 1S 0.11738 -0.07470 -0.24939 -0.06793 0.00775 37 13 H 1S -0.16233 0.13488 -0.18220 0.16168 -0.05421 38 14 H 1S 0.16259 0.13422 -0.18227 -0.15692 -0.06641 39 15 S 1S 0.00081 0.09011 -0.00440 -0.01792 0.50545 40 1PX -0.00103 -0.07708 -0.00503 0.00285 -0.06647 41 1PY -0.06656 0.00012 0.00089 0.08795 0.00387 42 1PZ 0.00192 0.06940 -0.00315 -0.00396 0.05671 43 1D 0 0.00005 0.00193 -0.00229 0.00008 -0.00670 44 1D+1 -0.00027 -0.01176 0.00045 0.00048 -0.00972 45 1D-1 -0.00560 -0.00021 0.00007 0.00656 -0.00011 46 1D+2 -0.00005 -0.01054 0.00627 0.00039 -0.00922 47 1D-2 0.00503 -0.00012 -0.00001 -0.00113 -0.00017 48 16 O 1S -0.00118 -0.05721 -0.00749 0.01744 -0.49903 49 1PX -0.00029 -0.01643 -0.00465 -0.00187 0.06035 50 1PY -0.01738 0.00004 0.00044 0.03371 0.00554 51 1PZ 0.00039 0.02220 0.00300 -0.01008 0.28144 52 17 O 1S -0.00123 -0.11743 0.02581 0.01791 -0.49814 53 1PX -0.00015 -0.02742 0.00526 0.00934 -0.26821 54 1PY -0.01971 0.00005 0.00035 0.04391 0.00013 55 1PZ 0.00059 0.02647 -0.00350 0.00225 -0.09521 56 18 H 1S 0.14641 0.19310 -0.08318 -0.20657 -0.02439 57 19 H 1S -0.14594 0.19373 -0.08299 0.20870 -0.00860 11 12 13 14 15 O O O O O Eigenvalues -- -0.64119 -0.62042 -0.60214 -0.55347 -0.55240 1 1 C 1S -0.09162 -0.03483 0.20571 0.06431 0.02332 2 1PX -0.15500 0.12091 0.15282 -0.21527 0.02272 3 1PY -0.09183 -0.24076 0.08035 -0.07147 0.00781 4 1PZ -0.04498 0.09919 0.06140 0.18212 -0.08806 5 2 C 1S -0.09158 -0.03404 -0.20578 0.05391 -0.04502 6 1PX -0.15588 0.11984 -0.15289 -0.21238 0.05607 7 1PY 0.08979 0.24318 0.07920 0.07077 -0.02125 8 1PZ -0.04660 0.09518 -0.06210 0.20182 0.02792 9 3 C 1S -0.01444 0.07893 0.18154 0.00674 -0.01937 10 1PX -0.05206 -0.24442 0.02887 0.02703 -0.01797 11 1PY 0.28282 -0.10867 -0.21275 -0.05856 -0.10453 12 1PZ -0.01549 -0.10719 0.01591 0.17690 -0.01855 13 4 C 1S -0.03431 -0.02831 -0.19131 -0.01819 -0.00417 14 1PX 0.29684 0.09261 0.13406 -0.18565 -0.02558 15 1PY 0.14393 -0.29076 0.08705 -0.02535 -0.00133 16 1PZ 0.15205 0.05396 0.06562 0.03061 -0.02703 17 5 C 1S -0.03436 -0.02933 0.19119 -0.01597 0.01124 18 1PX 0.29806 0.09089 -0.13423 -0.16755 0.09296 19 1PY -0.13871 0.29195 0.08629 0.02248 -0.01129 20 1PZ 0.15457 0.04906 -0.06675 0.03674 0.01944 21 6 C 1S -0.01437 0.07987 -0.18127 0.01225 0.01573 22 1PX -0.04963 -0.24497 -0.02859 0.03092 0.00438 23 1PY -0.28337 0.10542 -0.21290 0.02779 -0.12148 24 1PZ -0.01038 -0.10883 -0.01261 0.17139 -0.04032 25 7 C 1S 0.08055 -0.04582 -0.01495 -0.00704 -0.03934 26 1PX 0.24119 0.12782 -0.26721 0.06223 0.04466 27 1PY 0.09531 -0.28294 -0.22497 0.02384 -0.11541 28 1PZ 0.12297 0.14338 -0.07538 0.24444 -0.11056 29 8 C 1S 0.08025 -0.04577 0.01459 0.00752 0.04172 30 1PX 0.24161 0.12378 0.26935 0.04310 -0.06974 31 1PY -0.09086 0.28783 -0.21983 -0.05501 -0.09994 32 1PZ 0.12521 0.13829 0.08057 0.27443 0.02619 33 9 H 1S -0.18831 0.09905 0.24134 0.04813 0.06596 34 10 H 1S -0.25368 0.01257 -0.21430 0.09670 0.01945 35 11 H 1S -0.25372 0.01144 0.21430 0.08516 -0.05591 36 12 H 1S -0.18821 0.10003 -0.24105 0.02604 -0.08044 37 13 H 1S 0.09538 -0.20756 -0.16796 -0.01542 -0.08055 38 14 H 1S 0.09500 -0.20854 0.16668 0.01149 0.08064 39 15 S 1S -0.02315 -0.01845 -0.00023 -0.06117 0.01037 40 1PX -0.01293 -0.08604 0.00024 0.33757 -0.05703 41 1PY -0.00021 0.00303 -0.07305 0.09944 0.56964 42 1PZ 0.05376 0.11487 0.00166 -0.06502 -0.00183 43 1D 0 0.00629 0.00678 0.00002 -0.01585 0.00394 44 1D+1 0.00201 0.00409 0.00010 -0.03725 0.00553 45 1D-1 -0.00001 0.00003 -0.00022 -0.00556 -0.03038 46 1D+2 -0.00733 -0.00205 -0.00015 0.01227 -0.00168 47 1D-2 -0.00003 0.00010 -0.00696 0.00537 0.03553 48 16 O 1S 0.07614 0.11126 0.00079 0.08174 -0.01730 49 1PX -0.02787 -0.09393 -0.00008 0.27455 -0.04407 50 1PY -0.00138 -0.00016 -0.04844 0.08638 0.51379 51 1PZ -0.05479 -0.07196 -0.00013 -0.24182 0.03744 52 17 O 1S 0.00088 0.04808 -0.00038 -0.24441 0.04298 53 1PX -0.01074 0.00063 -0.00042 -0.21709 0.04065 54 1PY 0.00002 0.00256 -0.06289 0.08585 0.51746 55 1PZ 0.05228 0.11798 0.00130 -0.28978 0.03926 56 18 H 1S 0.18726 0.16041 0.11311 0.14263 -0.02729 57 19 H 1S 0.18754 0.16109 -0.11266 0.13968 -0.02178 16 17 18 19 20 O O O O O Eigenvalues -- -0.54170 -0.53756 -0.53245 -0.52107 -0.51118 1 1 C 1S -0.01335 -0.04584 0.03384 -0.02186 -0.05426 2 1PX 0.15505 0.18386 -0.19721 -0.08255 -0.04039 3 1PY 0.05136 0.01451 -0.16713 0.03079 0.26070 4 1PZ 0.19763 0.05849 -0.02022 -0.10755 0.15457 5 2 C 1S -0.01185 0.04465 0.03338 0.02083 -0.05459 6 1PX 0.15296 -0.18092 -0.20091 0.08155 -0.03942 7 1PY -0.04647 0.00825 0.16534 0.02889 -0.25861 8 1PZ 0.19693 -0.06155 -0.02456 0.10906 0.15654 9 3 C 1S -0.02135 0.05491 0.00852 0.06553 0.04847 10 1PX -0.20950 -0.02404 0.06951 -0.07783 0.08511 11 1PY 0.05447 0.45027 -0.02400 -0.08669 -0.09302 12 1PZ -0.03819 0.00319 0.08211 -0.00110 0.18670 13 4 C 1S 0.02727 0.03486 -0.03229 -0.05361 0.02410 14 1PX 0.16718 0.24553 -0.16664 0.09076 -0.02980 15 1PY -0.03864 0.02701 -0.08452 0.01901 0.33738 16 1PZ 0.13375 0.12712 -0.04103 0.06050 0.11766 17 5 C 1S 0.02646 -0.03443 -0.03274 0.05400 0.02328 18 1PX 0.16349 -0.24336 -0.16973 -0.09105 -0.02438 19 1PY 0.04268 0.01990 0.08257 0.01213 -0.33571 20 1PZ 0.13133 -0.12814 -0.04368 -0.05925 0.12549 21 6 C 1S -0.02200 -0.05482 0.00826 -0.06487 0.04970 22 1PX -0.20922 0.02132 0.06956 0.08007 0.08222 23 1PY -0.04950 0.45003 0.03069 -0.08499 0.09740 24 1PZ -0.03728 -0.01313 0.08176 0.00515 0.18497 25 7 C 1S 0.05450 -0.02415 -0.00716 -0.04055 -0.02956 26 1PX -0.19972 -0.12435 0.18784 -0.07856 -0.06052 27 1PY -0.02154 -0.06424 0.09480 0.41818 -0.23974 28 1PZ 0.04461 -0.09791 0.11668 -0.27243 0.17813 29 8 C 1S 0.05395 0.02378 -0.00706 0.04005 -0.03106 30 1PX -0.19833 0.12313 0.18930 0.07304 -0.06342 31 1PY 0.02117 -0.05953 -0.09578 0.42689 0.23623 32 1PZ 0.04424 0.09597 0.11826 0.26821 0.16768 33 9 H 1S -0.05541 -0.29596 0.02620 0.08844 0.09511 34 10 H 1S -0.10805 -0.16681 0.12187 -0.10811 -0.12335 35 11 H 1S -0.10602 0.16489 0.12342 0.10622 -0.12599 36 12 H 1S -0.05042 0.29580 0.02935 -0.08739 0.09587 37 13 H 1S -0.00902 -0.04294 0.06238 0.30650 -0.21902 38 14 H 1S -0.00949 0.04164 0.06569 -0.30962 -0.21449 39 15 S 1S -0.07911 0.00100 -0.00098 0.00064 0.03421 40 1PX 0.15222 -0.00211 -0.18305 -0.00277 -0.11944 41 1PY -0.01234 0.11983 -0.00185 0.04902 -0.00226 42 1PZ -0.34358 0.00148 -0.20182 -0.00109 0.02818 43 1D 0 0.01263 0.00022 0.05747 0.00127 0.03492 44 1D+1 -0.07039 0.00071 -0.00281 0.00038 0.03440 45 1D-1 0.00072 -0.01098 0.00090 -0.01513 0.00115 46 1D+2 -0.00966 0.00025 -0.03422 0.00004 -0.00871 47 1D-2 -0.00162 0.00607 -0.00005 0.00318 0.00021 48 16 O 1S -0.21869 0.00180 -0.24574 -0.00166 -0.04042 49 1PX 0.35401 -0.00397 0.03970 -0.00120 -0.09747 50 1PY -0.00376 0.12466 0.00816 0.07431 -0.00095 51 1PZ 0.19750 -0.00312 0.43477 0.00317 0.15475 52 17 O 1S 0.06380 -0.00015 0.24503 0.00212 0.06626 53 1PX 0.30037 -0.00250 0.41557 0.00255 0.04297 54 1PY -0.01151 0.10870 0.00262 0.03662 -0.00035 55 1PZ -0.30465 0.00180 0.11525 0.00268 0.18423 56 18 H 1S -0.05945 0.09891 0.11914 0.26428 0.10477 57 19 H 1S -0.06111 -0.10068 0.11989 -0.26266 0.10953 21 22 23 24 25 O O O O O Eigenvalues -- -0.48226 -0.46660 -0.44301 -0.43402 -0.43078 1 1 C 1S 0.02623 -0.06259 0.00490 -0.00080 0.00940 2 1PX -0.06501 0.29070 0.08771 0.02014 0.02632 3 1PY 0.00611 -0.03348 -0.34031 -0.00022 -0.05611 4 1PZ 0.22642 0.04613 0.04910 0.00089 0.01176 5 2 C 1S 0.02625 0.06279 0.00523 0.00086 0.00948 6 1PX -0.06397 -0.29034 0.08326 -0.02009 0.02653 7 1PY -0.00221 -0.03795 0.34177 0.00107 0.05642 8 1PZ 0.22504 -0.04623 0.04216 -0.00048 0.01117 9 3 C 1S -0.03737 -0.00372 -0.01387 0.00293 -0.00820 10 1PX -0.22202 0.27524 -0.10268 0.01533 -0.02271 11 1PY 0.09413 0.03681 -0.29983 0.00310 -0.04385 12 1PZ 0.22553 0.20680 0.03654 0.01155 -0.01372 13 4 C 1S 0.00210 0.03490 0.01669 0.00061 0.00424 14 1PX -0.11564 -0.30465 -0.00357 -0.01297 0.01312 15 1PY -0.16867 -0.00309 0.30912 0.00134 0.03818 16 1PZ 0.30600 -0.11569 0.11973 -0.00548 0.00450 17 5 C 1S 0.00221 -0.03501 0.01660 -0.00057 0.00425 18 1PX -0.11734 0.30508 0.00047 0.01332 0.01303 19 1PY 0.17321 0.00414 -0.30685 0.00058 -0.03803 20 1PZ 0.30338 0.11435 0.12612 0.00507 0.00482 21 6 C 1S -0.03739 0.00348 -0.01412 -0.00302 -0.00809 22 1PX -0.22140 -0.27537 -0.10710 -0.01554 -0.02233 23 1PY -0.09227 0.02885 0.29980 0.00379 0.04329 24 1PZ 0.22830 -0.20839 0.03037 -0.01201 -0.01439 25 7 C 1S -0.00520 0.05222 -0.02259 -0.00163 -0.01023 26 1PX -0.14757 -0.18264 0.06215 -0.01931 -0.01446 27 1PY 0.15811 -0.01472 0.14662 0.00763 0.04012 28 1PZ -0.02856 -0.21279 -0.09782 -0.02651 -0.04428 29 8 C 1S -0.00567 -0.05237 -0.02264 0.00148 -0.01023 30 1PX -0.14539 0.18166 0.06555 0.01935 -0.01496 31 1PY -0.15903 -0.00951 -0.14701 0.00755 -0.04136 32 1PZ -0.02919 0.21351 -0.09404 0.02643 -0.04448 33 9 H 1S -0.09477 -0.02599 0.25118 -0.00054 0.03372 34 10 H 1S 0.04161 0.25761 -0.15280 0.01069 -0.02405 35 11 H 1S 0.04174 -0.25654 -0.15409 -0.01117 -0.02365 36 12 H 1S -0.09506 0.02425 0.25126 0.00141 0.03370 37 13 H 1S 0.10532 0.04021 0.13719 0.00802 0.03429 38 14 H 1S 0.10512 -0.04033 0.13642 -0.00747 0.03459 39 15 S 1S 0.04632 -0.00001 0.00735 -0.00006 -0.00149 40 1PX -0.11373 -0.00038 -0.00888 0.00030 0.05712 41 1PY 0.00167 -0.00494 0.00030 -0.00338 0.00092 42 1PZ 0.10791 0.00024 -0.00266 0.00034 0.05886 43 1D 0 0.01222 0.00077 -0.03772 -0.00328 0.16705 44 1D+1 0.09948 0.00088 -0.00631 -0.00208 -0.02066 45 1D-1 0.00071 -0.00803 -0.00108 0.15284 0.00233 46 1D+2 0.01646 0.00005 0.01401 -0.00274 -0.09576 47 1D-2 0.00154 -0.01623 -0.00014 0.13508 -0.00087 48 16 O 1S 0.01631 -0.00025 0.00778 -0.00005 -0.00257 49 1PX -0.28864 -0.00046 -0.09899 0.00284 0.67195 50 1PY 0.00138 0.02094 0.00109 -0.69007 0.00250 51 1PZ 0.10819 0.00121 -0.03256 0.01081 -0.03962 52 17 O 1S 0.00414 0.00013 -0.00199 0.00001 -0.00037 53 1PX -0.17522 -0.00072 0.02184 -0.00042 -0.13152 54 1PY 0.00400 -0.06983 -0.00179 0.69024 0.00729 55 1PZ 0.24261 0.00325 -0.12196 -0.00751 0.67204 56 18 H 1S -0.13292 0.16774 -0.08301 0.02114 -0.04018 57 19 H 1S -0.13212 -0.16792 -0.08448 -0.02125 -0.03919 26 27 28 29 30 O O O O V Eigenvalues -- -0.41496 -0.40066 -0.33036 -0.32916 -0.05339 1 1 C 1S -0.03302 0.00264 0.00271 0.00096 0.00947 2 1PX 0.06654 0.08111 0.12403 -0.07727 0.09866 3 1PY 0.06054 -0.03125 -0.03732 -0.00983 -0.04243 4 1PZ -0.25904 -0.31133 -0.29367 0.11581 -0.21586 5 2 C 1S -0.03313 -0.00274 -0.00152 -0.00237 0.00919 6 1PX 0.06642 -0.07845 0.05285 -0.13827 0.10175 7 1PY -0.06448 -0.02630 -0.01773 -0.03018 0.03930 8 1PZ -0.26006 0.30679 -0.05753 0.31424 -0.22324 9 3 C 1S 0.01894 -0.02232 -0.00771 -0.01156 -0.01482 10 1PX -0.04640 -0.25333 0.10976 0.08740 0.10665 11 1PY 0.04463 -0.01249 -0.00410 0.00206 -0.01173 12 1PZ 0.20467 0.35352 -0.26362 -0.21956 -0.26347 13 4 C 1S -0.00769 0.00239 0.00221 0.00336 0.00057 14 1PX -0.19341 -0.07372 0.05828 0.15720 -0.12038 15 1PY -0.02742 -0.00366 -0.00104 -0.00661 0.00199 16 1PZ 0.33861 0.25022 -0.09648 -0.29354 0.24603 17 5 C 1S -0.00767 -0.00241 -0.00371 -0.00146 0.00053 18 1PX -0.19315 0.07085 -0.16693 -0.02474 -0.11842 19 1PY 0.03205 -0.00766 -0.00249 0.00073 0.00143 20 1PZ 0.33980 -0.24434 0.30972 0.03418 0.24216 21 6 C 1S 0.01854 0.02240 0.01273 0.00523 -0.01482 22 1PX -0.04846 0.25206 -0.10980 -0.08823 0.10674 23 1PY -0.04106 -0.01659 0.00529 -0.00142 0.00791 24 1PZ 0.20669 -0.35055 0.27216 0.21075 -0.26431 25 7 C 1S 0.02030 0.02499 0.05304 0.00173 -0.05146 26 1PX 0.15684 0.22166 0.21890 0.11842 -0.24396 27 1PY -0.13690 -0.14603 -0.15401 -0.05778 0.14694 28 1PZ -0.21233 -0.21805 -0.27938 -0.23205 0.37599 29 8 C 1S 0.02129 -0.02542 -0.01271 -0.05309 -0.05217 30 1PX 0.15965 -0.21898 -0.15924 -0.19048 -0.24339 31 1PY 0.13664 -0.14240 -0.08344 -0.13736 -0.14208 32 1PZ -0.21608 0.21660 0.28298 0.22841 0.37679 33 9 H 1S -0.03054 -0.00227 -0.00159 -0.00793 0.00777 34 10 H 1S 0.02615 -0.03392 -0.00721 -0.00537 -0.00425 35 11 H 1S 0.02527 0.03385 0.00672 0.00596 -0.00426 36 12 H 1S -0.03053 0.00236 0.00813 -0.00005 0.00778 37 13 H 1S -0.05251 -0.04938 -0.03520 0.00864 0.00526 38 14 H 1S -0.05354 0.04896 -0.00110 0.03641 0.00550 39 15 S 1S 0.12334 -0.00087 -0.29047 0.35988 0.21375 40 1PX -0.05039 0.00047 0.13662 -0.16827 0.03183 41 1PY 0.00111 0.00467 0.06207 0.05615 0.00861 42 1PZ 0.05492 -0.00055 -0.12529 0.15237 -0.04144 43 1D 0 -0.04579 -0.00049 0.06151 -0.07737 -0.05120 44 1D+1 -0.16026 0.00152 0.14689 -0.17951 -0.05727 45 1D-1 -0.00246 0.02900 0.03205 0.02065 -0.00097 46 1D+2 -0.05376 0.00001 0.07808 -0.09731 -0.05780 47 1D-2 -0.00180 -0.03107 -0.03089 -0.03021 -0.00220 48 16 O 1S 0.02535 -0.00016 -0.00648 0.00752 -0.03616 49 1PX 0.21454 -0.00123 -0.01654 0.01861 -0.09504 50 1PY -0.00212 -0.13455 -0.11068 -0.09945 -0.00801 51 1PZ -0.26177 0.00383 0.25492 -0.30997 -0.15067 52 17 O 1S 0.02037 -0.00016 -0.00551 0.00628 -0.03081 53 1PX 0.26514 -0.00177 -0.26041 0.32017 0.10977 54 1PY 0.00057 -0.13393 -0.11864 -0.09777 -0.00376 55 1PZ -0.13810 0.00240 -0.00803 0.01537 0.12144 56 18 H 1S 0.02047 -0.05076 0.05042 -0.05081 0.02845 57 19 H 1S 0.01980 0.05143 0.03902 -0.05840 0.02659 31 32 33 34 35 V V V V V Eigenvalues -- -0.01522 0.01716 0.02757 0.04442 0.08176 1 1 C 1S 0.01200 0.00179 -0.03672 0.02009 0.04576 2 1PX -0.13291 0.11840 0.12703 -0.01592 -0.15078 3 1PY 0.00968 -0.02751 0.00799 0.01851 -0.00721 4 1PZ 0.27396 -0.27799 -0.29985 0.10052 0.36879 5 2 C 1S -0.01260 0.00174 0.03631 0.02138 -0.04610 6 1PX 0.13265 0.11714 -0.12634 -0.01652 0.15053 7 1PY 0.00522 0.02303 0.01288 -0.01644 -0.01267 8 1PZ -0.27335 -0.27596 0.29663 0.10455 -0.36834 9 3 C 1S 0.00540 -0.01142 0.00065 0.00569 0.00275 10 1PX 0.01500 -0.23020 -0.08193 0.04404 -0.16792 11 1PY 0.00389 -0.00922 -0.00023 0.00266 0.00010 12 1PZ -0.01251 0.42135 0.16456 -0.06559 0.33439 13 4 C 1S 0.00052 -0.00125 -0.00231 0.00264 -0.00463 14 1PX -0.08520 0.12993 0.17704 -0.01259 0.16698 15 1PY 0.00303 0.00174 -0.00372 -0.00193 -0.00290 16 1PZ 0.17016 -0.26972 -0.35962 0.03411 -0.34522 17 5 C 1S -0.00055 -0.00123 0.00222 0.00267 0.00463 18 1PX 0.08973 0.12883 -0.17634 -0.01723 -0.16694 19 1PY 0.00059 -0.00557 0.00123 0.00246 0.00192 20 1PZ -0.17956 -0.26752 0.35819 0.04339 0.34526 21 6 C 1S -0.00502 -0.01133 -0.00064 0.00560 -0.00277 22 1PX -0.02072 -0.22960 0.08066 0.04667 0.16778 23 1PY 0.00385 0.01476 -0.00250 -0.00349 -0.00445 24 1PZ 0.02518 0.42041 -0.16207 -0.07116 -0.33442 25 7 C 1S -0.01866 -0.01188 -0.03781 0.03696 0.01148 26 1PX 0.01344 -0.11463 -0.17563 0.12599 0.13053 27 1PY -0.00205 0.05975 0.09405 -0.07232 -0.06194 28 1PZ -0.03440 0.16610 0.24140 -0.16114 -0.15201 29 8 C 1S 0.01991 -0.01263 0.03811 0.03873 -0.01229 30 1PX -0.00846 -0.11423 0.17338 0.13061 -0.13096 31 1PY 0.00102 -0.05756 0.08990 0.07317 -0.06053 32 1PZ 0.02612 0.16547 -0.23919 -0.16836 0.15253 33 9 H 1S -0.00025 0.00483 0.00330 -0.00255 -0.00651 34 10 H 1S 0.00115 -0.00411 0.00123 0.00176 0.00137 35 11 H 1S -0.00105 -0.00405 -0.00119 0.00171 -0.00139 36 12 H 1S 0.00009 0.00493 -0.00322 -0.00267 0.00641 37 13 H 1S 0.00131 -0.00775 -0.01875 -0.01276 0.02374 38 14 H 1S -0.00035 -0.00768 0.01933 -0.01237 -0.02359 39 15 S 1S -0.00264 0.10167 -0.00315 0.11388 0.00041 40 1PX -0.00187 0.11588 -0.00659 0.54996 -0.00201 41 1PY 0.68435 -0.00646 0.37750 0.00034 -0.09424 42 1PZ -0.00878 -0.13977 0.00001 -0.46481 0.00220 43 1D 0 -0.00088 -0.04671 0.00107 -0.08551 -0.00031 44 1D+1 0.00156 -0.02871 0.00122 -0.06195 0.00020 45 1D-1 0.05812 -0.00205 0.00947 -0.00468 0.00764 46 1D+2 0.00008 -0.04183 0.00184 -0.14903 0.00046 47 1D-2 -0.05898 -0.00026 -0.01390 -0.00083 -0.00291 48 16 O 1S 0.00071 -0.04280 0.00150 -0.09727 -0.00002 49 1PX 0.00232 -0.10448 0.00485 -0.34586 0.00083 50 1PY -0.35763 0.00045 -0.17397 -0.00523 0.03749 51 1PZ 0.00742 -0.09737 0.00546 -0.13098 -0.00100 52 17 O 1S 0.00070 -0.02853 0.00153 -0.10727 0.00036 53 1PX -0.00164 0.04725 -0.00218 0.11199 -0.00030 54 1PY -0.35418 0.00383 -0.17082 0.00222 0.03529 55 1PZ 0.00294 0.12297 -0.00252 0.35070 -0.00117 56 18 H 1S 0.04984 0.03250 -0.02406 0.01868 0.03962 57 19 H 1S -0.04940 0.03234 0.02337 0.01831 -0.03917 36 37 38 39 40 V V V V V Eigenvalues -- 0.10317 0.12970 0.13345 0.14699 0.15883 1 1 C 1S 0.01859 -0.09363 -0.12536 -0.39375 -0.19360 2 1PX 0.00179 -0.08208 0.38264 0.14874 0.19432 3 1PY 0.00351 0.52788 -0.08909 0.24573 -0.12877 4 1PZ -0.03076 -0.03893 0.15828 0.10049 0.10252 5 2 C 1S 0.01873 0.09585 -0.12179 0.39408 0.19388 6 1PX 0.00273 0.06932 0.38348 -0.15116 -0.19369 7 1PY -0.00469 0.52732 0.10657 0.24236 -0.13240 8 1PZ -0.03162 0.02553 0.15689 -0.10548 -0.10037 9 3 C 1S -0.01264 0.07779 0.15914 -0.12936 -0.13995 10 1PX -0.02467 0.07521 0.34142 -0.16800 -0.31256 11 1PY -0.01041 0.17949 0.14184 -0.13460 -0.00871 12 1PZ 0.00289 0.04646 0.18643 -0.07979 -0.15740 13 4 C 1S 0.00180 0.05608 0.00740 -0.17804 0.15899 14 1PX 0.00106 -0.02192 0.12344 -0.03313 -0.11010 15 1PY 0.00018 0.24963 -0.02223 -0.35248 0.41324 16 1PZ -0.00754 -0.02014 0.05404 -0.01535 -0.05615 17 5 C 1S 0.00178 -0.05629 0.00600 0.17792 -0.15907 18 1PX 0.00074 0.01733 0.12364 0.03570 0.10607 19 1PY -0.00044 0.24950 0.02976 -0.35196 0.41497 20 1PZ -0.00702 0.01446 0.05401 0.02151 0.04840 21 6 C 1S -0.01261 -0.08127 0.15811 0.12911 0.13998 22 1PX -0.02446 -0.08408 0.34178 0.16831 0.31195 23 1PY 0.01015 0.18084 -0.13199 -0.13158 -0.00314 24 1PZ 0.00212 -0.05352 0.18800 0.08178 0.15703 25 7 C 1S -0.01706 -0.02951 -0.08234 0.07763 0.04403 26 1PX -0.03422 0.07931 0.14976 -0.02072 -0.00482 27 1PY 0.01358 0.10277 0.05058 -0.00074 -0.05230 28 1PZ -0.00682 -0.05556 0.10816 -0.03037 0.04088 29 8 C 1S -0.01711 0.03115 -0.08235 -0.07771 -0.04385 30 1PX -0.03402 -0.08430 0.14868 0.02054 0.00536 31 1PY -0.01412 0.10430 -0.04550 0.00004 -0.05302 32 1PZ -0.00627 0.05128 0.11111 0.02987 -0.04056 33 9 H 1S 0.00000 0.18376 0.00146 -0.03541 0.14769 34 10 H 1S -0.00682 0.07422 0.15583 -0.08045 -0.05875 35 11 H 1S -0.00678 -0.07738 0.15446 0.08013 0.05822 36 12 H 1S 0.00013 -0.18358 -0.00288 0.03547 -0.14783 37 13 H 1S 0.00432 -0.15688 0.04859 -0.09669 0.04180 38 14 H 1S 0.00434 0.15607 0.05223 0.09660 -0.04212 39 15 S 1S 0.00212 0.00008 0.00208 0.00010 0.00001 40 1PX 0.49681 -0.00006 0.02119 -0.00011 0.00001 41 1PY 0.00843 -0.00868 0.00006 -0.00551 0.00152 42 1PZ 0.57078 -0.00010 0.03243 0.00021 0.00010 43 1D 0 0.28572 -0.00012 0.01406 -0.00005 0.00001 44 1D+1 -0.03562 -0.00006 -0.00348 0.00007 0.00008 45 1D-1 0.00538 0.00233 0.00039 0.00273 0.00045 46 1D+2 -0.16140 0.00006 -0.00354 -0.00002 -0.00007 47 1D-2 -0.00039 0.00145 -0.00016 -0.00203 -0.00186 48 16 O 1S 0.18190 -0.00007 0.00922 0.00001 0.00003 49 1PX -0.07171 -0.00005 -0.00101 0.00004 0.00003 50 1PY 0.00555 0.00296 0.00037 0.00119 -0.00069 51 1PZ 0.34226 -0.00017 0.01451 -0.00007 0.00004 52 17 O 1S -0.18126 0.00002 -0.00812 -0.00001 -0.00002 53 1PX 0.34757 -0.00005 0.01597 0.00007 0.00005 54 1PY -0.00060 0.00093 0.00016 0.00252 0.00110 55 1PZ -0.03379 0.00004 0.00035 -0.00008 -0.00006 56 18 H 1S 0.00548 -0.08083 -0.13416 0.03553 0.10508 57 19 H 1S 0.00642 0.08404 -0.13226 -0.03505 -0.10475 41 42 43 44 45 V V V V V Eigenvalues -- 0.17062 0.17680 0.18382 0.19688 0.19762 1 1 C 1S 0.30329 0.27811 -0.11469 -0.06501 0.09105 2 1PX 0.11341 0.33817 -0.16534 0.10873 0.15928 3 1PY 0.21165 0.06363 -0.08724 -0.05973 0.08530 4 1PZ 0.02520 0.09615 -0.05483 0.07775 0.04626 5 2 C 1S 0.31234 -0.27077 -0.11039 -0.06789 -0.08774 6 1PX 0.12674 -0.33675 -0.16166 0.10289 -0.16389 7 1PY -0.21146 0.05450 0.08415 0.07127 0.08017 8 1PZ 0.03239 -0.09658 -0.05482 0.07754 -0.05085 9 3 C 1S -0.17597 0.11533 -0.26739 0.10602 -0.23664 10 1PX 0.02564 -0.12234 0.16790 -0.02052 0.22496 11 1PY -0.22777 0.03177 -0.10917 0.20028 -0.14075 12 1PZ 0.01661 -0.07803 0.07917 -0.01330 0.10728 13 4 C 1S 0.16386 -0.20745 0.03497 -0.11415 0.40113 14 1PX 0.14527 -0.11639 0.35007 -0.08057 0.08842 15 1PY -0.09471 -0.02266 -0.02931 0.07050 -0.10079 16 1PZ 0.07102 -0.04755 0.17358 -0.03897 0.04237 17 5 C 1S 0.15827 0.21355 0.02994 -0.13082 -0.39296 18 1PX 0.14111 0.12648 0.34736 -0.08689 -0.08537 19 1PY 0.09830 -0.01682 0.03525 -0.07779 -0.09736 20 1PZ 0.06790 0.05278 0.17179 -0.04107 -0.03955 21 6 C 1S -0.17314 -0.12411 -0.26430 0.11752 0.23389 22 1PX 0.02035 0.12667 0.16415 -0.03185 -0.22145 23 1PY 0.22769 0.04336 0.11053 -0.20493 -0.13210 24 1PZ 0.01023 0.07948 0.07558 -0.01549 -0.10352 25 7 C 1S -0.19759 -0.20860 0.04896 -0.06830 -0.01201 26 1PX 0.20759 0.30974 -0.19912 -0.15576 0.17765 27 1PY 0.26017 0.19284 -0.06783 0.28267 0.07734 28 1PZ -0.00638 0.11366 -0.10699 -0.22559 0.09488 29 8 C 1S -0.20383 0.20237 0.04521 -0.06875 0.01295 30 1PX 0.22042 -0.30816 -0.19549 -0.16498 -0.17059 31 1PY -0.26477 0.18024 0.06097 -0.29560 0.08819 32 1PZ 0.00193 -0.11985 -0.10804 -0.23389 -0.08653 33 9 H 1S -0.09575 -0.06801 0.09995 0.11122 0.04597 34 10 H 1S -0.03424 0.05450 0.30695 0.04118 -0.27611 35 11 H 1S -0.03324 -0.05111 0.30882 0.05037 0.27008 36 12 H 1S -0.09784 0.06565 0.09876 0.10618 -0.05573 37 13 H 1S -0.13847 -0.02610 0.00890 -0.25776 -0.04529 38 14 H 1S -0.13991 0.02171 0.00820 -0.26682 0.05947 39 15 S 1S 0.00738 0.00001 -0.00406 0.00222 -0.00006 40 1PX -0.03680 0.00002 0.00297 -0.01814 0.00057 41 1PY -0.00013 0.01263 -0.00027 -0.00015 0.00228 42 1PZ 0.00939 -0.00010 -0.01017 0.00028 0.00012 43 1D 0 -0.00581 0.00013 -0.00113 -0.00539 0.00025 44 1D+1 0.01387 -0.00010 -0.00259 0.01149 -0.00038 45 1D-1 -0.00003 -0.00382 0.00010 0.00030 -0.00103 46 1D+2 0.00092 0.00006 0.00215 0.00309 -0.00001 47 1D-2 -0.00007 0.00790 -0.00002 0.00009 0.00277 48 16 O 1S -0.00144 0.00003 -0.00182 -0.00180 0.00009 49 1PX 0.01165 0.00001 -0.00134 0.00685 -0.00017 50 1PY -0.00007 -0.00421 0.00007 0.00005 -0.00001 51 1PZ -0.00929 0.00011 -0.00086 -0.00608 0.00022 52 17 O 1S 0.00529 -0.00003 0.00026 0.00125 -0.00008 53 1PX -0.00015 0.00008 -0.00202 0.00381 0.00000 54 1PY -0.00002 -0.00637 0.00003 -0.00006 -0.00011 55 1PZ -0.01341 0.00002 0.00010 -0.01037 0.00024 56 18 H 1S 0.12331 0.06933 0.13730 0.38425 0.13121 57 19 H 1S 0.12567 -0.06203 0.13629 0.36469 -0.14717 46 47 48 49 50 V V V V V Eigenvalues -- 0.20234 0.20416 0.20828 0.21376 0.21494 1 1 C 1S 0.03187 0.13158 0.04179 -0.00862 0.10757 2 1PX 0.04548 0.01082 0.06622 0.04613 0.03392 3 1PY -0.14346 0.13426 0.07586 -0.08709 0.08068 4 1PZ 0.06947 -0.01512 0.02595 0.02740 0.00486 5 2 C 1S -0.02991 0.13070 0.04213 0.01068 0.09994 6 1PX -0.04007 0.01017 0.06854 -0.04570 0.03116 7 1PY -0.14710 -0.12868 -0.07615 -0.08908 -0.09272 8 1PZ -0.06452 -0.01229 0.02883 -0.02597 0.00417 9 3 C 1S 0.03096 -0.22298 -0.09486 -0.12863 0.16155 10 1PX -0.04920 -0.13389 0.00353 0.01492 -0.20307 11 1PY -0.08121 0.28247 0.14330 -0.11119 -0.07983 12 1PZ -0.01608 -0.06544 0.00443 0.00846 -0.09948 13 4 C 1S 0.08992 -0.12938 0.05458 -0.08253 -0.31055 14 1PX -0.09248 0.04033 -0.04777 0.33954 0.07830 15 1PY 0.03994 0.06352 -0.05655 0.10093 0.23603 16 1PZ -0.04894 0.01992 -0.02439 0.16686 0.03851 17 5 C 1S -0.09781 -0.13086 0.05763 0.07567 -0.30207 18 1PX 0.09105 0.03858 -0.05194 -0.33814 0.08377 19 1PY 0.03725 -0.06508 0.05712 0.08957 -0.25523 20 1PZ 0.04773 0.01990 -0.02727 -0.16738 0.04457 21 6 C 1S -0.03428 -0.21998 -0.09494 0.13231 0.18442 22 1PX 0.04512 -0.13466 0.00491 -0.01838 -0.20342 23 1PY -0.09554 -0.28352 -0.14312 -0.10879 0.11082 24 1PZ 0.01533 -0.06170 0.00718 -0.00871 -0.10113 25 7 C 1S -0.00724 0.05905 -0.37056 0.19942 -0.15014 26 1PX -0.13838 0.18075 -0.05855 0.06154 0.04425 27 1PY 0.32661 0.04254 -0.18336 0.15811 -0.04530 28 1PZ -0.22960 0.10832 -0.03495 0.02328 0.02067 29 8 C 1S 0.00328 0.06169 -0.37685 -0.19606 -0.14270 30 1PX 0.13331 0.17448 -0.06114 -0.05958 0.04788 31 1PY 0.32143 -0.04756 0.18284 0.15462 0.04962 32 1PZ 0.21901 0.10299 -0.04221 -0.02554 0.02402 33 9 H 1S -0.10082 0.42622 0.18039 -0.01840 -0.18249 34 10 H 1S -0.13419 0.14770 -0.10311 0.38169 0.36428 35 11 H 1S 0.14050 0.14773 -0.10916 -0.37309 0.36984 36 12 H 1S 0.11709 0.42268 0.18068 0.01370 -0.22742 37 13 H 1S -0.33833 -0.08075 0.41034 -0.26564 0.14968 38 14 H 1S 0.33012 -0.09117 0.41418 0.26105 0.14665 39 15 S 1S -0.00002 0.00339 -0.00503 0.00009 0.00057 40 1PX -0.00048 -0.00118 -0.00938 -0.00007 -0.00596 41 1PY 0.00278 0.00035 -0.00081 -0.00442 0.00002 42 1PZ -0.00053 0.00944 -0.01659 0.00040 -0.00327 43 1D 0 0.00010 0.00067 0.00012 0.00013 -0.00033 44 1D+1 -0.00009 0.00407 -0.00617 0.00009 0.00018 45 1D-1 -0.00842 -0.00019 0.00059 -0.00129 -0.00004 46 1D+2 0.00034 -0.00710 0.01440 0.00002 0.00348 47 1D-2 0.00633 0.00004 -0.00043 -0.00077 0.00002 48 16 O 1S -0.00015 0.00193 -0.00474 0.00005 -0.00148 49 1PX 0.00004 0.00106 0.00069 0.00007 0.00057 50 1PY -0.00211 -0.00006 0.00013 0.00254 -0.00011 51 1PZ -0.00024 0.00235 -0.00928 0.00000 -0.00406 52 17 O 1S 0.00012 0.00015 0.00201 -0.00003 0.00090 53 1PX -0.00014 -0.00035 -0.00028 0.00008 0.00048 54 1PY -0.00400 -0.00001 0.00022 0.00438 -0.00009 55 1PZ -0.00004 0.00077 -0.00405 -0.00011 -0.00165 56 18 H 1S -0.34501 -0.17709 0.23951 0.14601 0.03495 57 19 H 1S 0.35546 -0.18654 0.23192 -0.14943 0.04616 51 52 53 54 55 V V V V V Eigenvalues -- 0.21505 0.22077 0.29196 0.29619 0.30335 1 1 C 1S 0.06646 0.04782 -0.00399 -0.00225 0.00108 2 1PX 0.05109 -0.17559 -0.00131 -0.00396 -0.00460 3 1PY -0.14883 -0.09551 -0.00286 0.00051 0.00203 4 1PZ 0.03623 -0.08949 0.00168 0.00129 0.00363 5 2 C 1S -0.07646 -0.04828 -0.00410 0.00233 0.00108 6 1PX -0.05266 0.17536 -0.00152 0.00415 -0.00472 7 1PY -0.14155 -0.09186 0.00288 0.00048 -0.00205 8 1PZ -0.03378 0.09110 0.00167 -0.00131 0.00388 9 3 C 1S -0.27625 0.12091 0.00121 0.00065 -0.00121 10 1PX 0.00476 -0.02540 0.00191 -0.00036 -0.00070 11 1PY 0.33341 0.17761 0.00050 0.00015 -0.00060 12 1PZ 0.00306 -0.01103 0.00115 -0.00027 -0.00130 13 4 C 1S -0.08740 -0.04370 0.00041 -0.00025 -0.00006 14 1PX 0.03516 -0.22230 0.00002 -0.00038 0.00019 15 1PY -0.20397 -0.06862 -0.00041 0.00023 0.00008 16 1PZ 0.01874 -0.10985 -0.00045 -0.00007 0.00016 17 5 C 1S 0.11662 0.04472 0.00041 0.00024 -0.00006 18 1PX -0.04141 0.22287 0.00000 0.00037 0.00019 19 1PY -0.18113 -0.06398 0.00039 0.00022 -0.00008 20 1PZ -0.01929 0.11104 -0.00046 0.00006 0.00015 21 6 C 1S 0.25962 -0.12172 0.00123 -0.00062 -0.00119 22 1PX 0.01196 0.02461 0.00190 0.00034 -0.00071 23 1PY 0.32371 0.17806 -0.00047 0.00013 0.00056 24 1PZ 0.00067 0.00807 0.00117 0.00027 -0.00127 25 7 C 1S -0.05218 0.34027 0.00558 0.01428 0.00649 26 1PX -0.04430 0.07532 0.00565 0.01858 0.00713 27 1PY 0.06732 0.07567 -0.01771 -0.01918 0.00456 28 1PZ -0.05743 0.09010 -0.00869 -0.02115 -0.00628 29 8 C 1S 0.06496 -0.33562 0.00591 -0.01521 0.00687 30 1PX 0.03815 -0.07354 0.00563 -0.01923 0.00772 31 1PY 0.06352 0.07225 0.01798 -0.01955 -0.00466 32 1PZ 0.05356 -0.09168 -0.00906 0.02222 -0.00676 33 9 H 1S 0.47098 0.05289 -0.00020 -0.00052 0.00029 34 10 H 1S 0.00397 -0.17379 -0.00033 -0.00001 0.00013 35 11 H 1S -0.03911 0.17284 -0.00034 0.00001 0.00013 36 12 H 1S -0.45080 -0.05223 -0.00021 0.00050 0.00028 37 13 H 1S -0.01571 -0.26926 0.00653 0.00132 -0.00499 38 14 H 1S 0.00179 0.26484 0.00656 -0.00112 -0.00514 39 15 S 1S -0.00009 0.00011 0.10207 0.00036 0.09628 40 1PX 0.00027 -0.00010 0.00971 0.00002 0.05821 41 1PY 0.00378 -0.01072 0.00020 0.03865 -0.00075 42 1PZ -0.00012 0.00073 -0.00396 -0.00057 -0.05111 43 1D 0 0.00009 0.00005 0.04779 0.02046 0.47150 44 1D+1 -0.00015 0.00029 0.93734 -0.01384 -0.01578 45 1D-1 -0.00405 0.00310 -0.00220 -0.68561 0.02954 46 1D+2 -0.00006 -0.00004 -0.09680 0.01512 0.83620 47 1D-2 0.00330 -0.00615 0.01656 0.71677 -0.00323 48 16 O 1S 0.00003 0.00009 -0.05763 -0.00011 -0.06158 49 1PX -0.00005 0.00013 0.07404 -0.00040 -0.05109 50 1PY -0.00170 0.00587 -0.00333 -0.07963 -0.00196 51 1PZ 0.00018 -0.00002 -0.19720 0.00106 -0.15454 52 17 O 1S -0.00001 -0.00006 -0.06161 -0.00012 -0.06256 53 1PX -0.00010 0.00017 0.21126 0.00015 0.14915 54 1PY -0.00268 0.00922 -0.00094 -0.06782 0.00114 55 1PZ 0.00014 -0.00024 -0.04120 0.00145 0.07140 56 18 H 1S -0.12042 0.30967 -0.00278 0.00260 -0.00441 57 19 H 1S 0.11853 -0.31339 -0.00247 -0.00224 -0.00439 56 57 V V Eigenvalues -- 0.30593 0.34022 1 1 C 1S -0.00006 -0.00051 2 1PX 0.00126 0.00249 3 1PY -0.00213 -0.00123 4 1PZ -0.00313 -0.00104 5 2 C 1S 0.00014 -0.00051 6 1PX -0.00123 0.00255 7 1PY -0.00215 0.00128 8 1PZ 0.00321 -0.00112 9 3 C 1S -0.00020 0.00068 10 1PX 0.00007 0.00011 11 1PY -0.00006 0.00023 12 1PZ -0.00082 0.00069 13 4 C 1S 0.00006 -0.00008 14 1PX 0.00012 -0.00026 15 1PY 0.00008 0.00003 16 1PZ -0.00011 0.00006 17 5 C 1S -0.00006 -0.00008 18 1PX -0.00012 -0.00025 19 1PY 0.00007 -0.00003 20 1PZ 0.00011 0.00006 21 6 C 1S 0.00019 0.00067 22 1PX -0.00008 0.00012 23 1PY -0.00003 -0.00021 24 1PZ 0.00080 0.00067 25 7 C 1S 0.00134 0.00007 26 1PX -0.00408 -0.00145 27 1PY 0.00066 0.00148 28 1PZ -0.00159 -0.00060 29 8 C 1S -0.00133 0.00004 30 1PX 0.00435 -0.00154 31 1PY 0.00076 -0.00155 32 1PZ 0.00186 -0.00066 33 9 H 1S 0.00005 -0.00025 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00001 -0.00005 36 12 H 1S -0.00004 -0.00024 37 13 H 1S -0.00073 -0.00066 38 14 H 1S 0.00075 -0.00068 39 15 S 1S -0.00011 0.00301 40 1PX -0.00020 -0.14262 41 1PY 0.00005 -0.00251 42 1PZ -0.00010 -0.16377 43 1D 0 -0.01934 0.79158 44 1D+1 -0.01044 -0.08594 45 1D-1 0.70571 0.01411 46 1D+2 -0.01157 -0.45021 47 1D-2 0.67773 -0.00125 48 16 O 1S 0.00001 -0.09889 49 1PX 0.00004 -0.12931 50 1PY 0.14291 -0.00287 51 1PZ -0.00217 -0.18331 52 17 O 1S 0.00013 0.09498 53 1PX -0.00033 -0.15587 54 1PY -0.14669 -0.00223 55 1PZ 0.00215 -0.14999 56 18 H 1S 0.00249 -0.00023 57 19 H 1S -0.00264 -0.00030 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09025 2 1PX -0.01994 0.94266 3 1PY -0.00838 -0.00412 0.95255 4 1PZ 0.01197 0.00680 0.00064 0.95999 5 2 C 1S 0.27868 -0.01581 -0.47420 0.03569 1.09033 6 1PX -0.01946 0.14134 0.01831 -0.11329 -0.02016 7 1PY 0.47462 -0.01422 -0.65040 0.04375 0.00843 8 1PZ 0.02664 -0.11266 -0.02602 0.35148 0.01202 9 3 C 1S -0.01040 0.00379 0.01343 -0.00510 0.27521 10 1PX -0.01549 0.00679 0.02346 -0.00829 0.37289 11 1PY -0.01984 -0.00828 0.02514 -0.01363 0.24383 12 1PZ -0.01024 0.00365 0.01396 -0.00099 0.20182 13 4 C 1S -0.02515 0.01570 0.00510 0.00901 -0.00195 14 1PX -0.00463 -0.02366 0.00577 0.05365 -0.01723 15 1PY -0.01551 0.02004 -0.01543 0.01132 0.00012 16 1PZ -0.01482 0.04783 0.01243 -0.10454 -0.01002 17 5 C 1S -0.00195 0.00061 -0.00203 0.00384 -0.02514 18 1PX -0.01725 0.01619 -0.01970 0.00540 -0.00470 19 1PY -0.00044 0.00736 0.00561 0.00405 0.01520 20 1PZ -0.00997 -0.00235 -0.00877 0.01568 -0.01518 21 6 C 1S 0.27508 -0.36113 0.21271 -0.20413 -0.01042 22 1PX 0.37489 -0.32465 0.26784 -0.35503 -0.01569 23 1PY -0.23695 0.27415 -0.06975 0.15740 0.01951 24 1PZ 0.20587 -0.32599 0.14183 0.16039 -0.01057 25 7 C 1S 0.31533 0.42631 0.24386 0.08524 -0.01344 26 1PX -0.42971 -0.23275 -0.36068 -0.48515 0.00918 27 1PY -0.25548 -0.38621 -0.04318 0.07531 0.02653 28 1PZ -0.10652 -0.36877 -0.01734 0.57049 -0.00351 29 8 C 1S -0.01347 0.00142 0.01539 -0.01018 0.31482 30 1PX 0.00945 0.00640 -0.02814 -0.00564 -0.43222 31 1PY -0.02649 0.01893 0.02638 -0.01054 0.24935 32 1PZ -0.00300 -0.00499 0.00747 0.00027 -0.11081 33 9 H 1S 0.04024 -0.00091 -0.05957 0.00712 -0.01557 34 10 H 1S 0.00618 -0.00530 -0.00050 -0.00447 0.05098 35 11 H 1S 0.05098 -0.05614 0.03258 -0.03315 0.00617 36 12 H 1S -0.01558 0.02223 -0.00094 0.01343 0.04022 37 13 H 1S -0.00552 -0.01573 0.00994 0.00115 0.05090 38 14 H 1S 0.05084 -0.00382 -0.06874 0.01609 -0.00541 39 15 S 1S -0.01375 -0.06578 0.01626 0.12281 -0.01379 40 1PX -0.01392 -0.01761 0.00515 -0.00522 -0.01422 41 1PY 0.00707 0.04409 -0.01098 -0.08342 -0.00706 42 1PZ -0.00139 -0.00487 0.00260 0.02561 -0.00115 43 1D 0 0.00011 0.00871 -0.00139 -0.01755 0.00016 44 1D+1 0.00361 0.01621 -0.00439 -0.03507 0.00351 45 1D-1 0.00156 0.01314 -0.00379 -0.02381 -0.00121 46 1D+2 0.00964 0.02718 -0.00681 -0.03446 0.00987 47 1D-2 -0.00299 -0.01605 0.00249 0.02455 0.00311 48 16 O 1S 0.00036 0.00682 -0.00125 -0.01014 0.00034 49 1PX 0.01238 0.02884 -0.00522 -0.03459 0.01257 50 1PY -0.00424 -0.03410 0.00765 0.06543 0.00433 51 1PZ 0.00377 0.03999 -0.00968 -0.07317 0.00359 52 17 O 1S 0.00614 0.01330 -0.00281 -0.01560 0.00624 53 1PX -0.01439 -0.04149 0.00868 0.06437 -0.01461 54 1PY -0.00160 -0.03368 0.00883 0.06755 0.00120 55 1PZ -0.00909 -0.03386 0.00851 0.04767 -0.00921 56 18 H 1S -0.01414 0.01043 0.01628 -0.02691 -0.00806 57 19 H 1S -0.00820 -0.02157 -0.01273 0.02654 -0.01426 6 7 8 9 10 6 1PX 0.94223 7 1PY 0.00422 0.95258 8 1PZ 0.00689 -0.00040 0.95988 9 3 C 1S -0.35919 -0.21940 -0.20047 1.11093 10 1PX -0.31939 -0.27624 -0.34951 0.00640 0.98494 11 1PY -0.28194 -0.07965 -0.15620 -0.06955 -0.00609 12 1PZ -0.32026 -0.14031 0.16645 0.00054 -0.01947 13 4 C 1S 0.00056 0.00211 0.00381 0.31412 -0.38401 14 1PX 0.01607 0.01989 0.00500 0.39807 -0.17114 15 1PY -0.00730 0.00579 -0.00385 -0.24487 0.28644 16 1PZ -0.00247 0.00894 0.01580 0.19912 -0.52277 17 5 C 1S 0.01571 -0.00480 0.00912 0.00186 0.00248 18 1PX -0.02350 -0.00483 0.05390 -0.00814 0.00714 19 1PY -0.01922 -0.01608 -0.01248 0.00481 -0.02139 20 1PZ 0.04837 -0.01368 -0.10421 -0.00099 0.00646 21 6 C 1S 0.00388 -0.01349 -0.00484 -0.02065 -0.00137 22 1PX 0.00687 -0.02379 -0.00791 -0.00147 -0.07221 23 1PY 0.00823 0.02496 0.01305 0.01431 0.00340 24 1PZ 0.00363 -0.01433 -0.00102 -0.00027 0.10600 25 7 C 1S 0.00155 -0.01555 -0.00991 0.01947 0.02773 26 1PX 0.00649 0.02776 -0.00653 -0.03038 -0.02176 27 1PY -0.01934 0.02654 0.01031 -0.01407 -0.02667 28 1PZ -0.00486 -0.00800 0.00060 0.00408 -0.01887 29 8 C 1S 0.42872 -0.23831 0.08817 -0.01889 -0.01356 30 1PX -0.23920 0.35033 -0.49174 0.02544 0.01853 31 1PY 0.37766 -0.03794 -0.06856 0.01411 -0.00520 32 1PZ -0.37471 0.02596 0.56809 0.00988 0.01368 33 9 H 1S 0.02222 0.00132 0.01338 0.56935 0.01711 34 10 H 1S -0.05579 -0.03364 -0.03259 -0.01938 0.01052 35 11 H 1S -0.00530 0.00037 -0.00448 0.03950 -0.04189 36 12 H 1S -0.00136 0.05964 0.00598 0.00805 0.00120 37 13 H 1S -0.00448 0.06908 0.01504 -0.00651 -0.00957 38 14 H 1S -0.01580 -0.01012 0.00188 -0.01831 -0.01882 39 15 S 1S -0.06727 -0.01466 0.12596 0.00703 -0.00837 40 1PX -0.01777 -0.00531 -0.00535 -0.00397 0.00369 41 1PY -0.04500 -0.00999 0.08622 -0.00539 0.00773 42 1PZ -0.00377 -0.00179 0.02365 0.00516 -0.00327 43 1D 0 0.00953 0.00137 -0.01916 0.00014 0.00229 44 1D+1 0.01605 0.00380 -0.03512 -0.00222 0.00376 45 1D-1 -0.01214 -0.00328 0.02254 -0.00137 0.00121 46 1D+2 0.02810 0.00644 -0.03588 -0.00191 0.00151 47 1D-2 0.01704 0.00230 -0.02651 0.00076 -0.00166 48 16 O 1S 0.00694 0.00115 -0.01038 0.00025 0.00018 49 1PX 0.02932 0.00478 -0.03514 -0.00067 0.00123 50 1PY 0.03636 0.00723 -0.06997 0.00299 -0.00440 51 1PZ 0.03970 0.00854 -0.07289 -0.00253 0.00623 52 17 O 1S 0.01358 0.00260 -0.01597 -0.00064 0.00007 53 1PX -0.04239 -0.00772 0.06581 0.00449 -0.00523 54 1PY 0.03352 0.00794 -0.06833 0.00376 -0.00350 55 1PZ -0.03545 -0.00817 0.05078 -0.00029 -0.00308 56 18 H 1S -0.02179 0.01286 0.02690 0.04879 0.06172 57 19 H 1S 0.01046 -0.01680 -0.02642 0.00399 0.00385 11 12 13 14 15 11 1PY 1.07205 12 1PZ -0.00539 1.00530 13 4 C 1S 0.26464 -0.18858 1.10828 14 1PX 0.28897 -0.52268 -0.05922 1.03401 15 1PY -0.06830 0.14434 -0.02695 0.03399 0.99126 16 1PZ 0.14421 0.63270 -0.02857 0.02472 0.01725 17 5 C 1S -0.01303 0.00140 0.26682 0.00764 0.47796 18 1PX 0.00648 0.00213 0.01163 0.14062 0.00370 19 1PY 0.02080 -0.00880 -0.47779 0.00108 -0.67154 20 1PZ 0.00603 0.00750 0.00965 -0.10974 0.01007 21 6 C 1S -0.01433 0.00005 0.00187 -0.00810 -0.00488 22 1PX -0.00216 0.10600 0.00236 0.00703 0.02138 23 1PY 0.00777 -0.00296 0.01306 -0.00657 0.02095 24 1PZ -0.00053 -0.23347 0.00117 0.00213 0.00856 25 7 C 1S 0.01764 0.00423 0.00416 -0.00085 0.00010 26 1PX -0.02651 -0.05227 -0.00626 -0.00393 -0.00245 27 1PY -0.00931 0.01337 -0.00513 0.00223 -0.00223 28 1PZ 0.00470 0.05294 -0.00182 0.00118 -0.00050 29 8 C 1S 0.00690 -0.00865 0.02297 0.01525 -0.01507 30 1PX 0.01573 0.01712 -0.02736 -0.07553 0.02159 31 1PY -0.00506 -0.00378 0.00809 -0.01610 -0.00557 32 1PZ 0.00843 -0.00532 -0.00552 0.07160 0.00199 33 9 H 1S -0.79707 0.00924 -0.01626 -0.01314 0.00302 34 10 H 1S -0.01368 0.00333 0.57108 -0.63127 -0.37667 35 11 H 1S 0.02902 -0.02017 -0.01941 -0.00204 -0.02312 36 12 H 1S 0.00293 -0.00012 0.04791 0.00314 0.07360 37 13 H 1S -0.00763 -0.00258 -0.00128 0.00169 0.00135 38 14 H 1S -0.01252 -0.00223 0.00451 0.00686 -0.00094 39 15 S 1S 0.00698 0.04290 -0.00047 0.02811 -0.00106 40 1PX -0.00209 -0.01685 -0.00046 -0.00668 0.00019 41 1PY -0.00266 -0.03222 0.00078 0.01888 -0.00112 42 1PZ 0.00249 0.02005 -0.00034 0.00567 -0.00008 43 1D 0 -0.00064 -0.00568 -0.00010 -0.00505 0.00025 44 1D+1 -0.00163 -0.01421 0.00010 -0.00846 0.00018 45 1D-1 -0.00055 -0.00571 0.00024 0.00410 -0.00024 46 1D+2 -0.00222 -0.01107 0.00048 -0.00674 0.00023 47 1D-2 0.00033 0.00518 -0.00010 -0.00463 0.00017 48 16 O 1S -0.00024 -0.00030 -0.00003 -0.00213 0.00009 49 1PX -0.00207 -0.00852 0.00043 -0.00708 0.00030 50 1PY 0.00132 0.01701 -0.00061 -0.01454 0.00069 51 1PZ -0.00293 -0.02270 0.00004 -0.01714 0.00058 52 17 O 1S -0.00076 -0.00306 0.00030 -0.00224 0.00007 53 1PX 0.00396 0.02626 -0.00089 0.01477 -0.00033 54 1PY 0.00211 0.01819 -0.00053 -0.01399 0.00093 55 1PZ 0.00114 0.00848 -0.00014 0.00965 -0.00039 56 18 H 1S 0.02782 0.01167 -0.00646 -0.00451 0.00354 57 19 H 1S 0.00426 0.00420 -0.00222 -0.00627 -0.00274 16 17 18 19 20 16 1PZ 0.99090 17 5 C 1S 0.00104 1.10827 18 1PX -0.10973 -0.05944 1.03465 19 1PY 0.00666 0.02593 -0.03317 0.99014 20 1PZ 0.30739 -0.02902 0.02538 -0.01701 0.99180 21 6 C 1S -0.00090 0.31416 0.39610 0.25175 0.19452 22 1PX 0.00608 -0.38181 -0.16634 -0.29665 -0.51631 23 1PY -0.00621 -0.27121 -0.29917 -0.07824 -0.13575 24 1PZ 0.00754 -0.18364 -0.51613 -0.13581 0.63825 25 7 C 1S 0.00577 0.02298 0.01540 0.01586 0.03589 26 1PX 0.00672 -0.02724 -0.07513 -0.02071 0.07864 27 1PY -0.01004 -0.00842 0.01666 -0.00682 -0.06458 28 1PZ -0.00709 -0.00534 0.07153 -0.00412 -0.15836 29 8 C 1S 0.03672 0.00416 -0.00086 0.00000 0.00580 30 1PX 0.07822 -0.00632 -0.00386 0.00255 0.00642 31 1PY 0.06277 0.00503 -0.00217 -0.00204 0.00988 32 1PZ -0.15921 -0.00190 0.00111 0.00043 -0.00700 33 9 H 1S -0.00701 0.04791 0.00375 -0.07357 0.00048 34 10 H 1S -0.30955 -0.01942 -0.00222 0.02311 -0.00131 35 11 H 1S -0.00088 0.57106 -0.63443 0.36574 -0.31615 36 12 H 1S -0.00084 -0.01627 -0.01315 -0.00327 -0.00693 37 13 H 1S -0.00670 0.00451 0.00677 0.00099 -0.00006 38 14 H 1S -0.00022 -0.00127 0.00166 -0.00146 -0.00659 39 15 S 1S -0.05920 -0.00046 0.02752 0.00025 -0.05801 40 1PX 0.01177 -0.00045 -0.00660 -0.00003 0.01164 41 1PY -0.03411 -0.00076 -0.01823 -0.00067 0.03287 42 1PZ -0.01238 -0.00030 0.00617 -0.00007 -0.01323 43 1D 0 0.01004 -0.00009 -0.00473 -0.00010 0.00944 44 1D+1 0.01750 0.00009 -0.00843 0.00006 0.01744 45 1D-1 -0.00749 -0.00023 -0.00442 -0.00015 0.00820 46 1D+2 0.01540 0.00048 -0.00650 -0.00002 0.01490 47 1D-2 0.00906 0.00011 0.00421 0.00006 -0.00819 48 16 O 1S 0.00438 -0.00003 -0.00207 -0.00002 0.00427 49 1PX 0.01573 0.00042 -0.00696 -0.00008 0.01549 50 1PY 0.02706 0.00060 0.01353 0.00032 -0.02504 51 1PZ 0.03561 0.00002 -0.01720 -0.00009 0.03568 52 17 O 1S 0.00558 0.00030 -0.00219 0.00001 0.00546 53 1PX -0.03271 -0.00088 0.01450 -0.00012 -0.03212 54 1PY 0.02565 0.00051 0.01380 0.00059 -0.02537 55 1PZ -0.02064 -0.00015 0.00903 0.00008 -0.01946 56 18 H 1S -0.01408 -0.00222 -0.00635 0.00288 0.01107 57 19 H 1S 0.01102 -0.00649 -0.00460 -0.00385 -0.01387 21 22 23 24 25 21 6 C 1S 1.11098 22 1PX 0.00588 0.98477 23 1PY 0.06957 0.00501 1.07226 24 1PZ -0.00072 -0.01953 0.00399 1.00498 25 7 C 1S -0.01892 -0.01349 -0.00715 -0.00853 1.13263 26 1PX 0.02547 0.01860 -0.01520 0.01711 0.05808 27 1PY -0.01370 0.00560 -0.00524 0.00403 0.02367 28 1PZ 0.01014 0.01352 -0.00837 -0.00495 0.00564 29 8 C 1S 0.01945 0.02799 -0.01731 0.00425 -0.02635 30 1PX -0.03049 -0.02201 0.02548 -0.05311 -0.02732 31 1PY 0.01391 0.02639 -0.00920 -0.01298 -0.02712 32 1PZ 0.00366 -0.01964 -0.00361 0.05345 0.02656 33 9 H 1S 0.00805 0.00121 -0.00292 -0.00004 -0.00703 34 10 H 1S 0.03950 -0.04165 -0.02972 -0.01960 0.00509 35 11 H 1S -0.01937 0.01038 0.01383 0.00307 -0.00719 36 12 H 1S 0.56936 0.01046 0.79722 -0.00506 -0.01044 37 13 H 1S -0.01834 -0.01897 0.01232 -0.00240 0.54803 38 14 H 1S -0.00649 -0.00966 0.00749 -0.00262 0.01030 39 15 S 1S 0.00699 -0.00857 -0.00627 0.04342 0.01320 40 1PX -0.00393 0.00367 0.00180 -0.01681 -0.04130 41 1PY 0.00546 -0.00793 -0.00216 0.03287 0.07049 42 1PZ 0.00493 -0.00300 -0.00207 0.01894 0.04156 43 1D 0 0.00006 0.00238 0.00058 -0.00608 0.00173 44 1D+1 -0.00217 0.00375 0.00140 -0.01415 -0.01148 45 1D-1 0.00129 -0.00108 -0.00035 0.00514 0.01687 46 1D+2 -0.00193 0.00161 0.00203 -0.01133 0.00118 47 1D-2 -0.00082 0.00182 0.00028 -0.00571 -0.01731 48 16 O 1S 0.00024 0.00021 0.00024 -0.00040 0.00688 49 1PX -0.00069 0.00129 0.00192 -0.00870 0.01709 50 1PY -0.00304 0.00472 0.00113 -0.01801 -0.03246 51 1PZ -0.00240 0.00625 0.00254 -0.02252 -0.00186 52 17 O 1S -0.00063 0.00010 0.00070 -0.00312 0.00220 53 1PX 0.00445 -0.00532 -0.00351 0.02647 0.01463 54 1PY -0.00375 0.00354 0.00177 -0.01824 -0.03641 55 1PZ -0.00016 -0.00327 -0.00108 0.00929 -0.02221 56 18 H 1S 0.00399 0.00386 -0.00414 0.00433 0.00224 57 19 H 1S 0.04896 0.06199 -0.02715 0.01256 0.55608 26 27 28 29 30 26 1PX 1.05895 27 1PY -0.03858 1.13080 28 1PZ 0.01908 -0.03981 1.08432 29 8 C 1S -0.02795 0.02763 0.02696 1.13274 30 1PX -0.09960 0.06051 0.12371 0.05849 1.05865 31 1PY -0.05939 0.03999 0.08711 -0.02291 0.03830 32 1PZ 0.12436 -0.09029 -0.22828 0.00587 0.01790 33 9 H 1S 0.01012 0.00604 -0.00197 -0.01044 0.01218 34 10 H 1S -0.00789 -0.00196 0.00134 -0.00719 0.01058 35 11 H 1S 0.01052 0.00356 0.00326 0.00509 -0.00792 36 12 H 1S 0.01210 0.00580 -0.00568 -0.00702 0.01019 37 13 H 1S 0.05337 0.79061 -0.18413 0.01024 0.01195 38 14 H 1S 0.01217 -0.00894 -0.00876 0.54781 0.05963 39 15 S 1S 0.08887 -0.06315 -0.15467 0.01407 0.08967 40 1PX -0.06156 0.06808 0.11170 -0.04280 -0.06239 41 1PY 0.13604 -0.08312 -0.16746 -0.07163 -0.13548 42 1PZ 0.08100 -0.06953 -0.07772 0.04510 0.08647 43 1D 0 -0.00427 0.00038 0.03223 0.00253 -0.00259 44 1D+1 -0.03547 0.02897 0.05132 -0.01247 -0.03666 45 1D-1 0.03090 -0.02128 -0.02791 -0.01723 -0.03194 46 1D+2 -0.01707 -0.00024 0.02045 0.00163 -0.01642 47 1D-2 -0.02786 0.02227 0.03830 0.01749 0.02691 48 16 O 1S 0.00659 -0.00612 0.00594 0.00698 0.00675 49 1PX 0.00962 -0.01483 -0.00475 0.01750 0.00996 50 1PY -0.05894 0.03484 0.07111 0.03314 0.05752 51 1PZ -0.03806 0.02438 0.09276 -0.00325 -0.03999 52 17 O 1S -0.00373 -0.00210 -0.00412 0.00230 -0.00369 53 1PX 0.04994 -0.02815 -0.05346 0.01495 0.05007 54 1PY -0.05927 0.03629 0.06534 0.03649 0.05878 55 1PZ -0.00331 0.01112 -0.02375 -0.02365 -0.00528 56 18 H 1S 0.00420 -0.01398 -0.00293 0.55580 0.52566 57 19 H 1S 0.53136 -0.28844 0.52518 0.00225 0.00397 31 32 33 34 35 31 1PY 1.13322 32 1PZ 0.03902 1.08376 33 9 H 1S -0.00581 -0.00547 0.84424 34 10 H 1S -0.00342 0.00333 -0.01435 0.84967 35 11 H 1S 0.00192 0.00127 -0.01293 -0.01107 0.84965 36 12 H 1S -0.00599 -0.00183 0.01133 -0.01294 -0.01436 37 13 H 1S 0.00877 -0.00866 0.00905 -0.00037 -0.00405 38 14 H 1S -0.79361 -0.16915 0.01795 -0.00404 -0.00037 39 15 S 1S 0.06170 -0.15617 -0.00280 0.00198 0.00197 40 1PX -0.06789 0.11501 -0.00072 -0.00044 -0.00044 41 1PY -0.07943 0.16840 -0.00150 -0.00142 0.00142 42 1PZ 0.07249 -0.08512 -0.00005 0.00080 0.00075 43 1D 0 0.00140 0.03101 0.00046 -0.00013 -0.00015 44 1D+1 -0.02947 0.05332 0.00074 -0.00046 -0.00046 45 1D-1 -0.02110 0.03062 -0.00035 -0.00030 0.00027 46 1D+2 0.00141 0.01930 0.00114 -0.00069 -0.00069 47 1D-2 0.02106 -0.03741 0.00032 0.00015 -0.00016 48 16 O 1S 0.00644 0.00574 0.00037 -0.00004 -0.00004 49 1PX 0.01528 -0.00582 0.00080 -0.00068 -0.00067 50 1PY 0.03276 -0.06801 0.00066 0.00080 -0.00083 51 1PZ -0.02415 0.09542 0.00189 -0.00081 -0.00078 52 17 O 1S 0.00214 -0.00455 0.00047 -0.00028 -0.00028 53 1PX 0.02768 -0.05356 -0.00153 0.00137 0.00136 54 1PY 0.03471 -0.06591 0.00084 0.00100 -0.00099 55 1PZ -0.01305 -0.02088 -0.00163 0.00029 0.00032 56 18 H 1S 0.30110 0.52378 0.00345 0.01042 0.00077 57 19 H 1S 0.01388 -0.00290 -0.00270 0.00077 0.01046 36 37 38 39 40 36 12 H 1S 0.84430 37 13 H 1S 0.01795 0.83434 38 14 H 1S 0.00903 0.00357 0.83415 39 15 S 1S -0.00281 0.00940 0.00939 1.82234 40 1PX -0.00070 -0.00143 -0.00139 -0.17644 0.82029 41 1PY 0.00148 0.00790 -0.00892 0.00367 -0.00131 42 1PZ -0.00010 -0.00314 -0.00301 0.16058 -0.06250 43 1D 0 0.00044 -0.00522 -0.00542 -0.05564 -0.00701 44 1D+1 0.00076 0.00232 0.00248 -0.14353 0.07448 45 1D-1 0.00040 -0.00146 0.00089 -0.00244 0.00165 46 1D+2 0.00113 -0.00505 -0.00527 -0.07052 0.11440 47 1D-2 -0.00030 0.00056 -0.00031 -0.00234 0.00102 48 16 O 1S 0.00037 -0.00186 -0.00186 0.06969 -0.08207 49 1PX 0.00082 -0.00392 -0.00392 0.13629 0.45082 50 1PY -0.00058 -0.00310 0.00361 0.00265 -0.00332 51 1PZ 0.00190 -0.00330 -0.00337 0.18377 -0.19594 52 17 O 1S 0.00047 0.00009 0.00012 0.06821 0.34308 53 1PX -0.00154 -0.00164 -0.00175 -0.15454 -0.55296 54 1PY -0.00085 -0.00237 0.00315 -0.00265 -0.00674 55 1PZ -0.00160 0.00554 0.00547 -0.16089 -0.44019 56 18 H 1S -0.00269 0.00024 0.01037 -0.01995 -0.00275 57 19 H 1S 0.00347 0.01033 0.00032 -0.01904 -0.00316 41 42 43 44 45 41 1PY 0.75631 42 1PZ 0.00116 0.81152 43 1D 0 -0.00107 -0.11594 0.10800 44 1D+1 -0.00152 -0.05239 0.06309 0.20767 45 1D-1 -0.03201 -0.00319 0.00128 0.00260 0.05426 46 1D+2 -0.00024 -0.03263 -0.01053 0.09181 -0.00008 47 1D-2 0.03482 -0.00125 0.00009 0.00244 0.03399 48 16 O 1S -0.00561 -0.35297 0.09157 0.08346 0.00279 49 1PX -0.00566 -0.32387 0.20839 -0.22801 0.00294 50 1PY 0.63442 -0.01944 0.01042 0.00684 -0.26667 51 1PZ -0.01999 -0.63060 0.21157 0.31891 0.01140 52 17 O 1S 0.00166 0.12141 -0.00575 0.09826 0.00105 53 1PX -0.00404 -0.30560 -0.07831 -0.36419 -0.00488 54 1PY 0.62624 -0.00363 0.00011 -0.00200 0.15774 55 1PZ -0.00327 0.36701 0.27702 0.11636 0.00291 56 18 H 1S -0.03513 0.04216 0.02074 0.00457 -0.01327 57 19 H 1S 0.03605 0.04103 0.01962 0.00456 0.01424 46 47 48 49 50 46 1D+2 0.06940 47 1D-2 0.00091 0.04557 48 16 O 1S 0.02501 0.00133 1.87459 49 1PX -0.16270 -0.00327 -0.08029 1.66052 50 1PY 0.00578 -0.12613 -0.00376 -0.00149 1.62690 51 1PZ 0.10148 0.00685 -0.24770 -0.12425 -0.00240 52 17 O 1S 0.08165 0.00153 0.04457 -0.08490 0.00127 53 1PX -0.18657 -0.00547 -0.08106 0.10170 -0.00168 54 1PY -0.00443 0.25006 0.00130 0.00440 -0.28455 55 1PZ -0.14425 -0.00212 0.07408 0.26160 0.00595 56 18 H 1S 0.00646 0.00686 0.01313 0.01766 0.01939 57 19 H 1S 0.00594 -0.00661 0.01292 0.01756 -0.01815 51 52 53 54 55 51 1PZ 1.47324 52 17 O 1S 0.07268 1.87409 53 1PX -0.09440 0.23405 1.52184 54 1PY 0.00646 0.00172 -0.00223 1.63560 55 1PZ 0.12588 0.11003 -0.14392 -0.00040 1.63276 56 18 H 1S 0.02955 0.00340 -0.01317 0.01550 -0.01382 57 19 H 1S 0.02929 0.00338 -0.01301 -0.01546 -0.01298 56 57 56 18 H 1S 0.82363 57 19 H 1S 0.03706 0.82405 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09025 2 1PX 0.00000 0.94266 3 1PY 0.00000 0.00000 0.95255 4 1PZ 0.00000 0.00000 0.00000 0.95999 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09033 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94223 7 1PY 0.00000 0.95258 8 1PZ 0.00000 0.00000 0.95988 9 3 C 1S 0.00000 0.00000 0.00000 1.11093 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98494 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07205 12 1PZ 0.00000 1.00530 13 4 C 1S 0.00000 0.00000 1.10828 14 1PX 0.00000 0.00000 0.00000 1.03401 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99126 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99090 17 5 C 1S 0.00000 1.10827 18 1PX 0.00000 0.00000 1.03465 19 1PY 0.00000 0.00000 0.00000 0.99014 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99180 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11098 22 1PX 0.00000 0.98477 23 1PY 0.00000 0.00000 1.07226 24 1PZ 0.00000 0.00000 0.00000 1.00498 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13263 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05895 27 1PY 0.00000 1.13080 28 1PZ 0.00000 0.00000 1.08432 29 8 C 1S 0.00000 0.00000 0.00000 1.13274 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05865 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13322 32 1PZ 0.00000 1.08376 33 9 H 1S 0.00000 0.00000 0.84424 34 10 H 1S 0.00000 0.00000 0.00000 0.84967 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84965 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84430 37 13 H 1S 0.00000 0.83434 38 14 H 1S 0.00000 0.00000 0.83415 39 15 S 1S 0.00000 0.00000 0.00000 1.82234 40 1PX 0.00000 0.00000 0.00000 0.00000 0.82029 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75631 42 1PZ 0.00000 0.81152 43 1D 0 0.00000 0.00000 0.10800 44 1D+1 0.00000 0.00000 0.00000 0.20767 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05426 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06940 47 1D-2 0.00000 0.04557 48 16 O 1S 0.00000 0.00000 1.87459 49 1PX 0.00000 0.00000 0.00000 1.66052 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62690 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47324 52 17 O 1S 0.00000 1.87409 53 1PX 0.00000 0.00000 1.52184 54 1PY 0.00000 0.00000 0.00000 1.63560 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63276 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82363 57 19 H 1S 0.00000 0.82405 Gross orbital populations: 1 1 1 C 1S 1.09025 2 1PX 0.94266 3 1PY 0.95255 4 1PZ 0.95999 5 2 C 1S 1.09033 6 1PX 0.94223 7 1PY 0.95258 8 1PZ 0.95988 9 3 C 1S 1.11093 10 1PX 0.98494 11 1PY 1.07205 12 1PZ 1.00530 13 4 C 1S 1.10828 14 1PX 1.03401 15 1PY 0.99126 16 1PZ 0.99090 17 5 C 1S 1.10827 18 1PX 1.03465 19 1PY 0.99014 20 1PZ 0.99180 21 6 C 1S 1.11098 22 1PX 0.98477 23 1PY 1.07226 24 1PZ 1.00498 25 7 C 1S 1.13263 26 1PX 1.05895 27 1PY 1.13080 28 1PZ 1.08432 29 8 C 1S 1.13274 30 1PX 1.05865 31 1PY 1.13322 32 1PZ 1.08376 33 9 H 1S 0.84424 34 10 H 1S 0.84967 35 11 H 1S 0.84965 36 12 H 1S 0.84430 37 13 H 1S 0.83434 38 14 H 1S 0.83415 39 15 S 1S 1.82234 40 1PX 0.82029 41 1PY 0.75631 42 1PZ 0.81152 43 1D 0 0.10800 44 1D+1 0.20767 45 1D-1 0.05426 46 1D+2 0.06940 47 1D-2 0.04557 48 16 O 1S 1.87459 49 1PX 1.66052 50 1PY 1.62690 51 1PZ 1.47324 52 17 O 1S 1.87409 53 1PX 1.52184 54 1PY 1.63560 55 1PZ 1.63276 56 18 H 1S 0.82363 57 19 H 1S 0.82405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.945459 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.945029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124449 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124853 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172986 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.406712 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.408367 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849674 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849653 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844299 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.834336 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834147 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.695365 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.635241 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.664281 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823630 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824049 Mulliken charges: 1 1 C 0.054541 2 C 0.054971 3 C -0.173227 4 C -0.124449 5 C -0.124853 6 C -0.172986 7 C -0.406712 8 C -0.408367 9 H 0.155755 10 H 0.150326 11 H 0.150347 12 H 0.155701 13 H 0.165664 14 H 0.165853 15 S 1.304635 16 O -0.635241 17 O -0.664281 18 H 0.176370 19 H 0.175951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054541 2 C 0.054971 3 C -0.017472 4 C 0.025877 5 C 0.025494 6 C -0.017285 7 C -0.065096 8 C -0.066143 15 S 1.304635 16 O -0.635241 17 O -0.664281 APT charges: 1 1 C -0.056881 2 C -0.058635 3 C -0.176394 4 C -0.155040 5 C -0.155128 6 C -0.175953 7 C -0.304949 8 C -0.308425 9 H 0.178986 10 H 0.189856 11 H 0.189775 12 H 0.179211 13 H 0.222575 14 H 0.223036 15 S 1.641601 16 O -0.772657 17 O -0.923812 18 H 0.131832 19 H 0.130971 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056881 2 C -0.058635 3 C 0.002592 4 C 0.034815 5 C 0.034647 6 C 0.003258 7 C 0.048598 8 C 0.046443 15 S 1.641601 16 O -0.772657 17 O -0.923812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2571 Y= 0.0316 Z= 1.9312 Tot= 3.7868 N-N= 3.376115598353D+02 E-N=-6.033280180819D+02 KE=-3.433886686815D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178298 -0.910830 2 O -1.109132 -1.100760 3 O -1.092534 -0.872329 4 O -1.032031 -1.025048 5 O -0.998338 -1.003340 6 O -0.911248 -0.910592 7 O -0.858117 -0.858995 8 O -0.781918 -0.776838 9 O -0.736522 -0.735538 10 O -0.730782 -0.607066 11 O -0.641185 -0.624234 12 O -0.620420 -0.576584 13 O -0.602141 -0.607668 14 O -0.553466 -0.468335 15 O -0.552396 -0.405596 16 O -0.541696 -0.433533 17 O -0.537557 -0.519603 18 O -0.532448 -0.420993 19 O -0.521072 -0.532090 20 O -0.511180 -0.481290 21 O -0.482263 -0.441541 22 O -0.466598 -0.448516 23 O -0.443009 -0.438396 24 O -0.434016 -0.269420 25 O -0.430775 -0.269330 26 O -0.414955 -0.384887 27 O -0.400657 -0.406270 28 O -0.330359 -0.327784 29 O -0.329159 -0.312028 30 V -0.053387 -0.296839 31 V -0.015224 -0.170461 32 V 0.017160 -0.261506 33 V 0.027567 -0.235091 34 V 0.044422 -0.099333 35 V 0.081755 -0.238647 36 V 0.103171 -0.035004 37 V 0.129696 -0.215421 38 V 0.133449 -0.208231 39 V 0.146991 -0.229804 40 V 0.158834 -0.196369 41 V 0.170620 -0.216360 42 V 0.176803 -0.197569 43 V 0.183819 -0.208255 44 V 0.196881 -0.235286 45 V 0.197617 -0.221703 46 V 0.202340 -0.240146 47 V 0.204158 -0.242962 48 V 0.208279 -0.268430 49 V 0.213758 -0.227041 50 V 0.214937 -0.230114 51 V 0.215046 -0.231736 52 V 0.220767 -0.229084 53 V 0.291964 -0.072859 54 V 0.296194 -0.123908 55 V 0.303354 -0.088977 56 V 0.305927 -0.106451 57 V 0.340225 -0.037596 Total kinetic energy from orbitals=-3.433886686815D+01 Exact polarizability: 156.371 -0.073 106.755 22.669 0.097 61.031 Approx polarizability: 127.480 0.415 81.157 29.899 0.099 56.472 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 --- -407.1543 -27.2293 -15.3186 -12.2123 -0.0219 -0.0127 Low frequencies --- 0.0347 71.3191 73.0317 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 38.6386660 86.9952259 29.8613347 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 -- -407.1543 71.2768 73.0219 Red. masses -- 5.7582 7.5010 6.3112 Frc consts -- 0.5624 0.0225 0.0198 IR Inten -- 5.6947 3.1189 2.0995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.03 -0.04 0.01 -0.08 0.02 -0.04 -0.09 2 6 -0.03 0.04 -0.03 -0.02 0.01 -0.12 -0.04 -0.04 0.03 3 6 0.02 0.01 0.02 -0.06 0.02 -0.04 -0.13 -0.04 0.21 4 6 -0.01 0.02 0.01 -0.16 0.02 0.16 -0.11 -0.04 0.17 5 6 -0.01 -0.02 0.01 -0.20 0.02 0.23 0.01 -0.04 -0.07 6 6 0.02 -0.01 0.02 -0.13 0.01 0.08 0.08 -0.05 -0.19 7 6 0.22 -0.16 -0.24 -0.04 0.03 -0.13 0.04 -0.06 -0.08 8 6 0.22 0.15 -0.25 -0.01 0.01 -0.16 -0.05 -0.07 0.01 9 1 0.02 0.01 0.02 -0.02 0.02 -0.13 -0.22 -0.04 0.37 10 1 0.01 -0.01 0.02 -0.21 0.02 0.26 -0.19 -0.04 0.32 11 1 0.01 0.01 0.02 -0.28 0.02 0.40 0.05 -0.04 -0.14 12 1 0.02 -0.01 0.02 -0.14 0.01 0.11 0.17 -0.05 -0.38 13 1 0.29 -0.20 -0.41 -0.07 0.03 -0.12 0.08 -0.08 -0.14 14 1 0.28 0.19 -0.41 -0.01 0.01 -0.19 -0.11 -0.08 0.06 15 16 -0.15 0.00 0.17 0.09 -0.01 -0.04 0.03 0.03 -0.01 16 8 0.02 0.00 0.08 0.38 -0.13 -0.12 0.10 0.41 -0.04 17 8 -0.03 0.00 -0.03 -0.02 0.05 0.23 0.00 -0.15 0.07 18 1 -0.12 -0.03 0.17 -0.02 -0.02 -0.14 0.03 -0.05 -0.08 19 1 -0.12 0.03 0.17 0.01 0.04 -0.17 -0.04 -0.03 0.00 4 5 6 A A A Frequencies -- 92.0592 141.8331 157.8389 Red. masses -- 6.4020 10.7208 4.4820 Frc consts -- 0.0320 0.1271 0.0658 IR Inten -- 4.6194 4.3444 25.7290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.00 -0.05 0.00 -0.16 -0.03 0.02 0.05 2 6 0.05 0.09 -0.01 -0.05 0.00 -0.16 0.03 0.02 -0.05 3 6 0.15 0.01 -0.09 -0.08 0.00 -0.11 -0.04 0.00 0.11 4 6 0.08 -0.07 -0.06 -0.19 0.00 0.09 -0.04 -0.01 0.10 5 6 -0.09 -0.07 0.07 -0.18 0.00 0.09 0.04 -0.01 -0.10 6 6 -0.15 0.01 0.09 -0.08 0.00 -0.12 0.04 0.00 -0.11 7 6 -0.09 0.17 -0.05 -0.09 0.00 -0.05 -0.12 0.04 0.24 8 6 0.08 0.17 0.05 -0.09 -0.01 -0.05 0.11 0.04 -0.24 9 1 0.28 0.01 -0.18 -0.04 0.00 -0.20 -0.08 0.00 0.23 10 1 0.15 -0.14 -0.13 -0.25 0.00 0.23 -0.11 -0.02 0.24 11 1 -0.16 -0.14 0.14 -0.25 0.01 0.23 0.11 -0.03 -0.24 12 1 -0.28 0.01 0.17 -0.03 0.00 -0.20 0.08 0.00 -0.23 13 1 -0.17 0.17 -0.08 -0.08 0.00 -0.03 -0.14 0.07 0.39 14 1 0.16 0.17 0.07 -0.08 -0.01 -0.03 0.14 0.07 -0.39 15 16 0.00 0.00 0.00 0.22 0.00 0.17 0.00 0.12 0.00 16 8 0.00 0.12 0.00 -0.18 0.00 0.28 0.00 -0.17 0.00 17 8 0.01 -0.45 0.00 0.40 0.01 -0.27 0.00 -0.14 0.00 18 1 0.00 0.22 0.11 -0.16 -0.01 0.02 0.11 -0.06 -0.19 19 1 0.00 0.22 -0.12 -0.16 0.00 0.02 -0.12 -0.06 0.20 7 8 9 A A A Frequencies -- 221.8198 233.5510 282.7094 Red. masses -- 5.2604 10.1814 3.9909 Frc consts -- 0.1525 0.3272 0.1879 IR Inten -- 5.1336 63.5603 28.8798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 0.03 -0.10 -0.03 0.03 0.01 0.02 2 6 -0.13 0.01 0.16 -0.05 -0.10 0.05 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.05 0.01 0.11 4 6 0.01 0.00 -0.15 0.00 0.02 -0.08 0.04 0.00 -0.06 5 6 0.01 0.00 -0.15 0.00 0.02 0.06 0.04 0.00 -0.06 6 6 -0.14 0.00 0.18 0.04 -0.04 0.06 -0.05 -0.01 0.11 7 6 -0.04 -0.04 -0.02 0.15 -0.15 -0.21 0.01 0.12 -0.17 8 6 -0.03 0.05 -0.03 -0.15 -0.14 0.21 0.01 -0.12 -0.17 9 1 -0.23 0.01 0.38 -0.08 -0.04 -0.10 -0.13 0.01 0.27 10 1 0.10 -0.01 -0.32 0.03 0.06 -0.20 0.06 0.00 -0.11 11 1 0.10 0.00 -0.33 -0.02 0.07 0.16 0.07 0.00 -0.12 12 1 -0.24 0.00 0.37 0.06 -0.04 0.14 -0.13 -0.01 0.27 13 1 -0.02 -0.06 -0.11 0.20 -0.18 -0.37 -0.11 0.11 -0.31 14 1 -0.01 0.07 -0.12 -0.20 -0.17 0.34 -0.11 -0.11 -0.32 15 16 0.05 -0.01 0.00 0.00 0.42 0.00 0.09 0.00 -0.03 16 8 0.21 0.01 -0.05 0.01 -0.21 0.00 -0.21 0.00 0.08 17 8 0.15 0.00 -0.19 0.01 -0.20 -0.01 -0.01 0.00 0.18 18 1 -0.02 0.02 -0.03 0.00 -0.05 0.00 0.15 -0.27 -0.25 19 1 -0.02 -0.02 -0.03 0.01 -0.04 -0.01 0.15 0.26 -0.26 10 11 12 A A A Frequencies -- 359.9795 408.6273 439.7088 Red. masses -- 3.5813 2.5163 2.6551 Frc consts -- 0.2734 0.2475 0.3025 IR Inten -- 41.0322 0.5609 1.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.03 0.14 -0.06 -0.01 0.11 0.08 2 6 0.05 0.00 0.03 -0.03 0.14 0.06 0.01 0.11 -0.07 3 6 0.05 0.02 -0.02 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.10 0.07 -0.07 -0.13 6 6 0.05 -0.02 -0.02 -0.03 0.02 -0.08 -0.08 0.01 0.09 7 6 -0.07 0.23 -0.04 0.10 -0.04 0.07 0.11 -0.03 -0.01 8 6 -0.07 -0.23 -0.04 -0.10 -0.04 -0.07 -0.11 -0.03 0.01 9 1 0.08 0.02 -0.09 0.11 0.02 0.15 0.21 0.01 -0.14 10 1 0.03 0.00 0.04 0.21 -0.14 -0.31 -0.22 -0.10 0.47 11 1 0.03 0.01 0.04 -0.21 -0.13 0.31 0.22 -0.10 -0.47 12 1 0.08 -0.02 -0.09 -0.11 0.02 -0.15 -0.19 0.01 0.12 13 1 -0.28 0.22 -0.19 0.34 -0.05 0.16 0.23 -0.04 0.03 14 1 -0.28 -0.23 -0.19 -0.34 -0.06 -0.17 -0.23 -0.03 -0.05 15 16 -0.10 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.46 -0.07 0.06 -0.25 -0.14 -0.09 -0.15 0.04 19 1 0.06 0.46 -0.08 -0.06 -0.25 0.15 0.10 -0.15 -0.04 13 14 15 A A A Frequencies -- 445.2457 483.6123 557.3277 Red. masses -- 2.9074 4.7855 6.7936 Frc consts -- 0.3396 0.6594 1.2433 IR Inten -- 44.4974 0.2850 1.1011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.22 -0.17 -0.02 -0.09 0.16 -0.02 0.06 2 6 -0.10 0.00 0.23 0.18 -0.02 0.08 0.16 0.02 0.06 3 6 0.05 0.02 -0.10 0.16 0.11 0.05 -0.05 0.35 -0.02 4 6 -0.03 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.13 5 6 -0.04 0.00 0.04 -0.14 0.12 -0.10 -0.25 -0.03 -0.13 6 6 0.05 -0.02 -0.11 -0.17 0.11 -0.05 -0.05 -0.35 -0.01 7 6 -0.01 -0.02 -0.04 -0.12 -0.17 -0.05 0.14 0.05 0.08 8 6 0.00 0.02 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.02 -0.48 0.08 0.10 -0.01 -0.06 0.33 0.03 10 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.04 -0.17 -0.03 -0.19 -0.14 0.20 -0.06 12 1 0.25 -0.03 -0.49 -0.09 0.10 0.02 -0.06 -0.33 0.03 13 1 0.05 -0.08 -0.32 0.10 -0.19 0.00 0.12 0.05 0.10 14 1 0.06 0.07 -0.31 -0.09 -0.19 0.01 0.12 -0.05 0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 -0.10 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 19 1 0.00 0.10 -0.01 -0.27 -0.35 0.04 0.15 0.06 0.08 16 17 18 A A A Frequencies -- 707.9781 722.2302 736.0403 Red. masses -- 3.0299 1.1267 1.0869 Frc consts -- 0.8948 0.3463 0.3469 IR Inten -- 0.0271 3.3118 0.1148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.00 0.02 0.00 -0.03 2 6 0.12 0.03 -0.26 0.01 0.00 -0.02 -0.02 0.00 0.03 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 0.01 0.00 0.01 4 6 0.04 -0.01 -0.06 0.01 0.00 -0.02 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 0.02 0.00 -0.01 -0.01 0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 -0.01 7 6 0.02 -0.04 -0.04 -0.03 0.02 0.05 0.01 -0.01 -0.03 8 6 -0.02 -0.04 0.04 -0.02 -0.02 0.04 -0.02 -0.01 0.05 9 1 -0.21 0.02 0.52 -0.10 0.01 0.22 -0.03 0.00 0.07 10 1 0.06 -0.03 -0.08 -0.09 0.00 0.20 0.00 -0.01 0.04 11 1 -0.05 -0.03 0.06 -0.09 0.00 0.20 -0.04 -0.01 0.03 12 1 0.22 0.01 -0.54 -0.09 0.00 0.22 0.00 0.00 0.00 13 1 -0.05 -0.04 -0.09 0.22 -0.11 -0.45 -0.19 0.10 0.40 14 1 0.03 -0.04 0.12 0.15 0.07 -0.30 0.25 0.13 -0.51 15 16 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.04 0.15 -0.23 -0.10 0.27 -0.31 -0.17 0.39 19 1 0.20 0.02 -0.18 -0.31 0.16 0.37 0.23 -0.14 -0.29 19 20 21 A A A Frequencies -- 813.5246 819.9831 855.9882 Red. masses -- 1.2622 5.6268 2.8693 Frc consts -- 0.4922 2.2291 1.2387 IR Inten -- 71.6180 2.5592 6.7397 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 0.11 -0.01 0.06 -0.03 -0.14 -0.05 2 6 0.02 -0.01 -0.05 -0.11 -0.01 -0.06 -0.03 0.14 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.15 0.06 4 6 -0.02 0.00 0.05 0.27 0.17 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.14 0.05 -0.02 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.10 -0.14 0.06 7 6 0.00 0.03 0.02 0.13 0.05 0.08 -0.10 -0.11 -0.03 8 6 0.00 -0.03 0.02 -0.13 0.05 -0.08 -0.10 0.11 -0.03 9 1 0.12 -0.01 -0.26 -0.06 -0.20 -0.07 0.21 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.15 0.16 -0.10 -0.02 11 1 0.24 -0.01 -0.49 -0.30 0.05 -0.14 0.16 0.10 -0.03 12 1 0.12 0.00 -0.26 0.06 -0.20 0.08 0.22 -0.14 0.09 13 1 0.14 -0.02 -0.11 0.06 0.03 -0.10 -0.51 -0.05 0.00 14 1 0.15 0.02 -0.12 -0.06 0.03 0.10 -0.51 0.04 0.00 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.19 -0.02 0.20 -0.21 0.25 -0.09 -0.13 -0.14 0.08 19 1 -0.18 0.02 0.19 0.22 0.25 0.07 -0.13 0.14 0.08 22 23 24 A A A Frequencies -- 894.6216 944.4693 954.5753 Red. masses -- 1.4772 1.5198 1.6159 Frc consts -- 0.6966 0.7988 0.8675 IR Inten -- 1.0720 5.7169 6.9141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 0.02 0.06 0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 0.01 -0.02 -0.03 5 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 6 6 0.03 0.02 -0.10 0.02 -0.06 0.05 -0.04 0.09 -0.01 7 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 -0.04 -0.08 -0.07 9 1 0.28 0.02 -0.48 0.13 0.06 -0.15 0.05 0.08 0.12 10 1 0.17 -0.04 -0.31 -0.03 -0.04 0.22 -0.02 -0.14 0.19 11 1 -0.17 -0.03 0.31 -0.03 0.05 0.21 0.02 -0.14 -0.19 12 1 -0.28 0.03 0.48 0.13 -0.06 -0.15 -0.06 0.08 -0.11 13 1 -0.10 -0.02 -0.06 0.31 0.05 0.21 -0.32 -0.06 -0.22 14 1 0.10 -0.02 0.06 0.31 -0.05 0.21 0.32 -0.06 0.22 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 -0.14 0.09 0.08 -0.30 0.40 0.00 -0.29 0.39 0.00 19 1 0.14 0.08 -0.08 -0.29 -0.40 0.00 0.29 0.39 -0.01 25 26 27 A A A Frequencies -- 958.6182 977.3327 985.7465 Red. masses -- 1.6276 3.7165 1.6942 Frc consts -- 0.8812 2.0915 0.9699 IR Inten -- 11.8994 198.3995 0.0332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.02 -0.04 -0.01 0.00 0.02 2 6 -0.01 -0.01 0.02 0.03 0.02 -0.04 0.01 0.00 -0.03 3 6 0.06 0.03 -0.09 -0.03 0.00 0.06 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.01 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.01 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.03 -0.09 -0.03 0.00 0.06 0.05 -0.01 -0.08 7 6 -0.04 0.01 -0.02 -0.02 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 -0.01 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.20 0.03 0.45 0.17 0.00 -0.27 0.15 -0.01 -0.33 10 1 0.20 -0.02 -0.33 -0.08 -0.01 0.15 -0.26 0.03 0.51 11 1 0.20 0.02 -0.33 -0.08 0.01 0.15 0.26 0.02 -0.51 12 1 -0.19 -0.02 0.45 0.17 -0.01 -0.27 -0.15 -0.01 0.33 13 1 0.16 -0.02 -0.01 0.03 -0.14 -0.39 0.05 0.00 0.02 14 1 0.16 0.02 -0.02 0.04 0.14 -0.40 -0.05 0.00 -0.02 15 16 0.01 0.00 -0.01 0.06 0.00 -0.05 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.09 0.00 0.25 0.00 0.00 0.00 17 8 -0.06 0.00 -0.03 -0.24 0.00 -0.12 0.00 0.00 0.00 18 1 0.01 0.20 -0.14 0.25 -0.05 -0.19 0.02 -0.07 0.03 19 1 0.01 -0.21 -0.14 0.24 0.05 -0.18 -0.02 -0.07 -0.03 28 29 30 A A A Frequencies -- 1032.5548 1051.6716 1101.9698 Red. masses -- 1.5333 1.2046 1.8166 Frc consts -- 0.9632 0.7850 1.2997 IR Inten -- 32.1023 1.7126 2.9994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.07 0.15 0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.04 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.01 -0.05 -0.06 0.02 0.06 0.01 -0.01 0.01 8 6 0.07 -0.01 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.08 -0.03 0.04 -0.03 -0.01 0.01 -0.53 0.05 -0.28 10 1 -0.02 0.04 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.04 -0.03 0.01 0.03 0.02 -0.02 -0.31 0.00 12 1 -0.08 0.03 0.04 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.26 0.14 0.36 0.29 -0.10 -0.31 -0.05 -0.01 -0.03 14 1 -0.25 -0.13 0.35 -0.29 -0.10 0.32 -0.05 0.01 -0.03 15 16 0.05 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.09 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.29 -0.18 0.36 -0.32 -0.21 0.40 0.04 -0.03 -0.01 19 1 -0.30 0.19 0.38 0.31 -0.20 -0.38 0.04 0.03 -0.01 31 32 33 A A A Frequencies -- 1164.5343 1193.4303 1225.8936 Red. masses -- 1.3598 1.0580 17.5587 Frc consts -- 1.0865 0.8878 15.5471 IR Inten -- 11.5711 1.9440 219.3892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 8 6 0.01 -0.05 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.01 0.01 0.02 10 1 -0.24 0.51 -0.12 -0.26 0.57 -0.13 -0.01 0.02 0.00 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.12 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.01 -0.01 0.02 13 1 -0.18 -0.03 -0.07 0.03 0.00 0.00 0.07 -0.02 -0.02 14 1 0.18 -0.03 0.07 0.03 0.00 0.00 0.07 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.01 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.01 -0.53 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 -0.03 0.06 0.00 -0.01 0.04 -0.01 0.14 0.11 -0.21 19 1 0.03 0.06 0.00 -0.01 -0.04 -0.01 0.14 -0.11 -0.20 34 35 36 A A A Frequencies -- 1268.2529 1305.8051 1316.1721 Red. masses -- 1.3288 1.1518 1.1668 Frc consts -- 1.2593 1.1572 1.1909 IR Inten -- 0.0276 13.1070 49.4096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.03 0.01 0.05 0.00 0.06 -0.01 0.02 2 6 0.05 0.09 0.03 -0.02 0.05 0.00 0.05 0.02 0.02 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 -0.01 0.03 0.00 -0.01 -0.04 -0.01 5 6 0.00 -0.03 0.00 0.01 0.02 0.00 -0.01 0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 -0.30 0.02 -0.02 0.01 -0.17 -0.02 -0.09 10 1 -0.04 0.05 -0.02 0.11 -0.22 0.05 -0.04 0.02 -0.02 11 1 0.04 0.06 0.02 -0.10 -0.22 -0.05 -0.05 -0.04 -0.02 12 1 0.61 -0.03 0.30 0.00 -0.02 -0.01 -0.18 0.02 -0.09 13 1 -0.08 -0.02 -0.01 -0.42 -0.01 -0.26 -0.40 0.00 -0.27 14 1 0.08 -0.01 0.01 0.44 0.00 0.28 -0.37 0.00 -0.25 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.12 0.00 0.15 -0.40 0.03 -0.17 0.44 -0.01 19 1 0.05 0.12 0.00 -0.14 -0.37 -0.02 -0.18 -0.47 -0.01 37 38 39 A A A Frequencies -- 1353.1272 1382.2289 1444.2638 Red. masses -- 1.9319 1.9256 6.6217 Frc consts -- 2.0841 2.1676 8.1379 IR Inten -- 0.0564 0.6523 32.2767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.08 -0.02 -0.17 0.36 -0.09 2 6 0.06 0.08 0.04 -0.05 -0.08 -0.02 -0.16 -0.37 -0.08 3 6 -0.10 -0.08 -0.05 -0.07 0.00 -0.03 0.18 0.12 0.09 4 6 -0.03 0.07 -0.02 0.02 0.15 0.01 -0.02 -0.17 -0.01 5 6 0.03 0.07 0.02 0.02 -0.15 0.01 -0.02 0.17 -0.01 6 6 0.10 -0.08 0.05 -0.07 0.00 -0.03 0.18 -0.12 0.09 7 6 -0.05 -0.06 -0.01 0.06 0.03 0.03 0.04 -0.03 0.02 8 6 0.06 -0.06 0.02 0.06 -0.03 0.03 0.04 0.03 0.02 9 1 0.20 -0.05 0.10 0.48 0.02 0.23 0.04 0.05 0.01 10 1 0.20 -0.44 0.10 0.13 -0.14 0.07 -0.21 0.31 -0.11 11 1 -0.19 -0.44 -0.09 0.13 0.15 0.07 -0.20 -0.31 -0.10 12 1 -0.20 -0.05 -0.09 0.48 -0.01 0.23 0.04 -0.05 0.01 13 1 0.19 -0.03 0.15 -0.26 0.03 -0.16 -0.27 0.03 -0.10 14 1 -0.18 -0.04 -0.15 -0.26 -0.04 -0.16 -0.27 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.32 0.01 -0.02 0.19 0.00 0.02 -0.08 0.03 19 1 0.10 0.32 -0.02 -0.02 -0.20 0.00 0.02 0.08 0.03 40 41 42 A A A Frequencies -- 1560.5316 1657.9522 1665.2172 Red. masses -- 7.8541 9.6063 9.8330 Frc consts -- 11.2691 15.5579 16.0650 IR Inten -- 55.6805 3.4573 1.6049 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.25 0.10 0.42 0.18 0.15 -0.16 -0.09 -0.05 2 6 0.31 -0.25 0.11 -0.42 0.18 -0.16 -0.12 0.07 -0.04 3 6 -0.17 0.04 -0.08 -0.02 0.06 -0.02 -0.30 0.20 -0.15 4 6 0.08 -0.04 0.04 0.10 -0.07 0.05 0.28 -0.31 0.14 5 6 0.09 0.05 0.04 -0.07 -0.04 -0.04 0.28 0.32 0.14 6 6 -0.17 -0.05 -0.08 -0.01 0.04 0.00 -0.30 -0.20 -0.14 7 6 -0.19 -0.20 -0.12 -0.30 -0.19 -0.11 0.14 0.09 0.05 8 6 -0.20 0.20 -0.12 0.31 -0.19 0.12 0.12 -0.07 0.04 9 1 0.20 0.04 0.08 -0.09 0.04 -0.03 -0.04 0.18 -0.01 10 1 0.09 -0.07 0.04 0.01 0.11 0.01 0.19 -0.04 0.10 11 1 0.09 0.07 0.04 0.00 0.11 0.00 0.19 0.04 0.10 12 1 0.20 -0.04 0.08 0.09 0.02 0.03 -0.05 -0.18 -0.01 13 1 -0.06 -0.14 0.05 0.05 -0.17 0.06 0.00 0.07 -0.03 14 1 -0.07 0.14 0.05 -0.05 -0.18 -0.06 0.00 -0.06 -0.02 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.19 0.12 0.18 0.12 0.08 0.07 0.04 0.04 19 1 -0.22 0.18 0.11 -0.18 0.11 -0.07 0.09 -0.05 0.05 43 44 45 A A A Frequencies -- 1734.6142 2698.5037 2701.8305 Red. masses -- 9.5883 1.0939 1.0951 Frc consts -- 16.9981 4.6932 4.7101 IR Inten -- 0.5852 19.0096 84.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.21 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.17 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.01 0.03 -0.04 0.03 0.03 -0.05 0.04 8 6 0.02 -0.02 0.01 -0.03 -0.05 -0.04 0.02 0.04 0.03 9 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.04 -0.27 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.03 0.00 13 1 0.01 -0.02 0.00 0.06 0.33 -0.06 0.07 0.41 -0.07 14 1 -0.01 -0.02 0.00 -0.07 0.39 0.06 0.06 -0.35 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 0.43 0.17 0.44 -0.36 -0.14 -0.37 19 1 -0.01 0.00 0.02 -0.37 0.14 -0.38 -0.43 0.15 -0.43 46 47 48 A A A Frequencies -- 2743.7834 2748.1071 2753.5649 Red. masses -- 1.0696 1.0690 1.0721 Frc consts -- 4.7441 4.7564 4.7892 IR Inten -- 46.5747 53.2756 68.7847 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 0.00 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 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.47 -0.01 -0.01 0.57 -0.01 -0.01 0.51 -0.01 10 1 -0.42 -0.25 -0.21 -0.32 -0.19 -0.16 0.36 0.21 0.18 11 1 0.42 -0.24 0.21 -0.32 0.18 -0.16 -0.36 0.20 -0.18 12 1 0.01 0.47 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.14 0.03 14 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.14 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 0.03 0.01 0.03 0.07 0.04 0.08 19 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.07 0.03 -0.07 49 50 51 A A A Frequencies -- 2761.5258 2761.8041 2771.2666 Red. masses -- 1.0735 1.0585 1.0576 Frc consts -- 4.8233 4.7568 4.7853 IR Inten -- 272.5909 380.4681 25.3401 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 0.00 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 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 5 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 -0.03 -0.03 -0.01 8 6 -0.02 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 -0.01 9 1 -0.01 0.28 0.00 -0.01 0.26 0.00 0.00 -0.19 0.00 10 1 0.36 0.21 0.18 0.24 0.14 0.12 -0.15 -0.09 -0.07 11 1 0.44 -0.25 0.22 0.08 -0.04 0.04 -0.15 0.09 -0.08 12 1 -0.01 -0.39 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 13 1 0.00 -0.01 0.00 0.07 0.59 -0.13 0.06 0.53 -0.12 14 1 0.05 -0.41 -0.08 -0.06 0.46 0.09 0.06 -0.51 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.18 0.09 0.20 -0.19 -0.10 -0.20 0.23 0.12 0.25 19 1 0.01 0.00 0.01 0.26 -0.13 0.27 0.25 -0.12 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 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 -- 908.874702570.120202747.50885 X 0.99976 0.00027 0.02172 Y -0.00021 1.00000 -0.00270 Z -0.02172 0.00270 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09530 0.03370 0.03152 Rotational constants (GHZ): 1.98569 0.70220 0.65686 1 imaginary frequencies ignored. Zero-point vibrational energy 345351.9 (Joules/Mol) 82.54108 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.55 105.06 132.45 204.07 227.09 (Kelvin) 319.15 336.03 406.76 517.93 587.92 632.64 640.61 695.81 801.87 1018.62 1039.13 1059.00 1170.48 1179.77 1231.57 1287.16 1358.88 1373.42 1379.24 1406.16 1418.27 1485.61 1513.12 1585.49 1675.50 1717.08 1763.79 1824.73 1878.76 1893.68 1946.85 1988.72 2077.97 2245.25 2385.42 2395.87 2495.72 3882.54 3887.33 3947.69 3953.91 3961.76 3973.21 3973.62 3987.23 Zero-point correction= 0.131538 (Hartree/Particle) Thermal correction to Energy= 0.142077 Thermal correction to Enthalpy= 0.143021 Thermal correction to Gibbs Free Energy= 0.094799 Sum of electronic and zero-point Energies= 0.135383 Sum of electronic and thermal Energies= 0.145922 Sum of electronic and thermal Enthalpies= 0.146866 Sum of electronic and thermal Free Energies= 0.098644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.155 38.435 101.493 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.241 Vibrational 87.377 32.473 29.987 Vibration 1 0.598 1.968 4.118 Vibration 2 0.599 1.967 4.070 Vibration 3 0.602 1.955 3.616 Vibration 4 0.615 1.911 2.779 Vibration 5 0.621 1.894 2.576 Vibration 6 0.648 1.808 1.944 Vibration 7 0.654 1.790 1.851 Vibration 8 0.682 1.706 1.517 Vibration 9 0.734 1.555 1.122 Vibration 10 0.773 1.451 0.931 Vibration 11 0.800 1.384 0.828 Vibration 12 0.805 1.371 0.810 Vibration 13 0.840 1.286 0.700 Vibration 14 0.913 1.124 0.529 Q Log10(Q) Ln(Q) Total Bot 0.248698D-43 -43.604328 -100.402676 Total V=0 0.791828D+17 16.898631 38.910535 Vib (Bot) 0.320341D-57 -57.494387 -132.385718 Vib (Bot) 1 0.289304D+01 0.461355 1.062308 Vib (Bot) 2 0.282322D+01 0.450744 1.037877 Vib (Bot) 3 0.223259D+01 0.348809 0.803163 Vib (Bot) 4 0.143291D+01 0.156220 0.359710 Vib (Bot) 5 0.128168D+01 0.107780 0.248172 Vib (Bot) 6 0.891049D+00 -0.050098 -0.115355 Vib (Bot) 7 0.842002D+00 -0.074687 -0.171973 Vib (Bot) 8 0.679093D+00 -0.168071 -0.386997 Vib (Bot) 9 0.509177D+00 -0.293132 -0.674960 Vib (Bot) 10 0.433411D+00 -0.363100 -0.836068 Vib (Bot) 11 0.393240D+00 -0.405342 -0.933334 Vib (Bot) 12 0.386634D+00 -0.412700 -0.950276 Vib (Bot) 13 0.344755D+00 -0.462490 -1.064922 Vib (Bot) 14 0.279596D+00 -0.553469 -1.274409 Vib (V=0) 0.101993D+04 3.008572 6.927493 Vib (V=0) 1 0.343593D+01 0.536044 1.234288 Vib (V=0) 2 0.336715D+01 0.527263 1.214067 Vib (V=0) 3 0.278790D+01 0.445277 1.025287 Vib (V=0) 4 0.201764D+01 0.304845 0.701930 Vib (V=0) 5 0.187576D+01 0.273176 0.629012 Vib (V=0) 6 0.152175D+01 0.182343 0.419860 Vib (V=0) 7 0.147927D+01 0.170047 0.391548 Vib (V=0) 8 0.134331D+01 0.128175 0.295135 Vib (V=0) 9 0.121363D+01 0.084085 0.193612 Vib (V=0) 10 0.116170D+01 0.065094 0.149884 Vib (V=0) 11 0.113611D+01 0.055421 0.127612 Vib (V=0) 12 0.113205D+01 0.053865 0.124029 Vib (V=0) 13 0.110734D+01 0.044279 0.101956 Vib (V=0) 14 0.107286D+01 0.030545 0.070332 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.906869D+06 5.957545 13.717754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011461 -0.000016196 -0.000000880 2 6 -0.000004735 0.000011699 -0.000002668 3 6 0.000018909 0.000013882 -0.000001470 4 6 -0.000004485 -0.000000331 -0.000000275 5 6 -0.000003947 0.000000305 -0.000000737 6 6 0.000017105 -0.000014237 -0.000000590 7 6 0.001719739 -0.002022634 0.002117176 8 6 0.001920864 0.002232503 0.002377530 9 1 0.000001964 0.000000773 0.000004137 10 1 -0.000002015 0.000002757 -0.000002411 11 1 -0.000002117 -0.000002622 -0.000002345 12 1 0.000002145 -0.000000724 0.000004579 13 1 0.000017272 -0.000010833 -0.000010103 14 1 0.000014949 0.000011839 -0.000010108 15 16 -0.003670698 -0.000213938 -0.004391519 16 8 0.000008665 0.000001597 -0.000055240 17 8 -0.000041621 0.000004156 -0.000009696 18 1 0.000009380 -0.000006561 -0.000007397 19 1 0.000010087 0.000008566 -0.000007982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004391519 RMS 0.001014550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003547021 RMS 0.000471118 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 --- 0.00474 0.00640 0.00648 0.00831 0.01073 Eigenvalues --- 0.01211 0.01481 0.01903 0.01953 0.02037 Eigenvalues --- 0.02242 0.02314 0.02869 0.02970 0.03047 Eigenvalues --- 0.03416 0.03436 0.04159 0.04194 0.04317 Eigenvalues --- 0.04421 0.05054 0.10317 0.10927 0.11032 Eigenvalues --- 0.11055 0.11837 0.12536 0.14764 0.14877 Eigenvalues --- 0.16019 0.25629 0.25675 0.26029 0.26198 Eigenvalues --- 0.27100 0.27399 0.27716 0.27981 0.31466 Eigenvalues --- 0.35881 0.38988 0.42540 0.49879 0.52464 Eigenvalues --- 0.58135 0.60994 0.64195 0.706961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 60.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027400 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76779 0.00040 0.00000 0.00004 0.00004 2.76783 R2 2.75875 0.00002 0.00000 0.00004 0.00004 2.75879 R3 2.58653 0.00019 0.00000 0.00002 0.00002 2.58655 R4 2.75824 0.00002 0.00000 0.00004 0.00004 2.75828 R5 2.58766 0.00019 0.00000 0.00003 0.00003 2.58769 R6 2.55765 -0.00001 0.00000 -0.00001 -0.00001 2.55764 R7 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R8 2.74027 0.00000 0.00000 0.00000 0.00000 2.74027 R9 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R10 2.55753 -0.00001 0.00000 -0.00001 -0.00001 2.55752 R11 2.05900 0.00000 0.00000 0.00001 0.00001 2.05900 R12 2.05972 0.00000 0.00000 0.00000 0.00000 2.05972 R13 2.04850 0.00001 0.00000 0.00005 0.00005 2.04856 R14 4.53109 0.00321 0.00000 0.00000 0.00000 4.53109 R15 2.05148 -0.00001 0.00000 -0.00006 -0.00006 2.05142 R16 2.04879 0.00001 0.00000 0.00006 0.00006 2.04885 R17 4.50210 0.00355 0.00000 0.00000 0.00000 4.50210 R18 2.05219 -0.00001 0.00000 -0.00006 -0.00006 2.05213 R19 2.68907 0.00005 0.00000 0.00016 0.00016 2.68923 R20 2.69273 0.00004 0.00000 0.00010 0.00010 2.69283 A1 2.05699 -0.00006 0.00000 0.00001 0.00001 2.05700 A2 2.09485 0.00026 0.00000 0.00001 0.00001 2.09486 A3 2.11797 -0.00018 0.00000 -0.00002 -0.00002 2.11794 A4 2.05741 -0.00006 0.00000 0.00000 0.00000 2.05741 A5 2.09383 0.00024 0.00000 0.00001 0.00001 2.09384 A6 2.11831 -0.00016 0.00000 -0.00002 -0.00002 2.11830 A7 2.12025 0.00003 0.00000 -0.00002 -0.00002 2.12023 A8 2.04260 -0.00002 0.00000 0.00000 0.00000 2.04261 A9 2.12021 -0.00002 0.00000 0.00002 0.00002 2.12023 A10 2.10544 0.00003 0.00000 0.00003 0.00003 2.10547 A11 2.12375 -0.00002 0.00000 -0.00004 -0.00004 2.12371 A12 2.05399 -0.00001 0.00000 0.00001 0.00001 2.05400 A13 2.10547 0.00003 0.00000 0.00002 0.00002 2.10550 A14 2.05395 -0.00001 0.00000 0.00001 0.00001 2.05396 A15 2.12376 -0.00002 0.00000 -0.00003 -0.00003 2.12372 A16 2.12033 0.00003 0.00000 -0.00002 -0.00002 2.12031 A17 2.04246 -0.00002 0.00000 0.00001 0.00001 2.04247 A18 2.12028 -0.00002 0.00000 0.00002 0.00002 2.12030 A19 2.11923 0.00008 0.00000 -0.00022 -0.00022 2.11901 A20 1.58038 0.00006 0.00000 0.00001 0.00001 1.58039 A21 2.17425 -0.00008 0.00000 -0.00003 -0.00003 2.17421 A22 1.99106 -0.00017 0.00000 0.00008 0.00008 1.99114 A23 1.94930 0.00000 0.00000 0.00025 0.00025 1.94954 A24 1.41885 0.00011 0.00000 -0.00005 -0.00005 1.41880 A25 2.11857 0.00008 0.00000 -0.00020 -0.00020 2.11837 A26 1.58617 0.00000 0.00000 -0.00001 -0.00001 1.58616 A27 2.17243 -0.00008 0.00000 -0.00002 -0.00002 2.17241 A28 1.98335 -0.00011 0.00000 0.00004 0.00004 1.98339 A29 1.94912 -0.00001 0.00000 0.00021 0.00021 1.94933 A30 1.42843 0.00010 0.00000 0.00000 0.00000 1.42843 A31 1.26899 -0.00063 0.00000 0.00003 0.00003 1.26901 A32 1.98644 0.00006 0.00000 -0.00019 -0.00019 1.98626 A33 1.85921 0.00021 0.00000 0.00068 0.00068 1.85989 A34 1.98309 0.00006 0.00000 -0.00016 -0.00016 1.98292 A35 1.85890 0.00021 0.00000 0.00035 0.00035 1.85925 A36 2.25786 -0.00013 0.00000 -0.00044 -0.00044 2.25743 D1 0.00097 0.00001 0.00000 0.00004 0.00004 0.00102 D2 2.96838 0.00008 0.00000 0.00002 0.00002 2.96839 D3 -2.96797 -0.00005 0.00000 0.00007 0.00007 -2.96790 D4 -0.00057 0.00002 0.00000 0.00005 0.00005 -0.00052 D5 0.02239 -0.00005 0.00000 -0.00039 -0.00039 0.02200 D6 -3.13503 -0.00004 0.00000 -0.00035 -0.00034 -3.13538 D7 2.98892 0.00007 0.00000 -0.00042 -0.00042 2.98851 D8 -0.16850 0.00007 0.00000 -0.00037 -0.00037 -0.16887 D9 2.87993 0.00013 0.00000 -0.00003 -0.00003 2.87990 D10 0.80391 0.00027 0.00000 -0.00005 -0.00005 0.80386 D11 -0.58871 0.00009 0.00000 0.00000 0.00000 -0.58871 D12 -0.08286 0.00005 0.00000 0.00000 0.00000 -0.08286 D13 -2.15888 0.00019 0.00000 -0.00002 -0.00002 -2.15891 D14 2.73168 0.00000 0.00000 0.00003 0.00003 2.73171 D15 -0.02379 0.00003 0.00000 0.00033 0.00033 -0.02346 D16 3.13367 0.00003 0.00000 0.00028 0.00028 3.13395 D17 -2.98861 -0.00008 0.00000 0.00035 0.00035 -2.98826 D18 0.16884 -0.00008 0.00000 0.00030 0.00030 0.16914 D19 -2.88042 -0.00011 0.00000 0.00002 0.00002 -2.88039 D20 -0.80999 -0.00021 0.00000 0.00000 0.00000 -0.80999 D21 0.59853 -0.00008 0.00000 -0.00001 -0.00001 0.59852 D22 0.08078 -0.00002 0.00000 0.00000 0.00000 0.08078 D23 2.15121 -0.00013 0.00000 -0.00003 -0.00003 2.15118 D24 -2.72346 0.00000 0.00000 -0.00004 -0.00004 -2.72350 D25 0.02382 -0.00004 0.00000 -0.00037 -0.00037 0.02345 D26 -3.12246 -0.00001 0.00000 -0.00028 -0.00028 -3.12274 D27 -3.13434 -0.00004 0.00000 -0.00032 -0.00032 -3.13466 D28 0.00256 -0.00001 0.00000 -0.00023 -0.00023 0.00234 D29 0.00022 0.00000 0.00000 0.00002 0.00002 0.00023 D30 3.13727 0.00002 0.00000 0.00010 0.00010 3.13737 D31 -3.13687 -0.00002 0.00000 -0.00007 -0.00007 -3.13694 D32 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D33 -0.02362 0.00004 0.00000 0.00037 0.00037 -0.02325 D34 3.13450 0.00003 0.00000 0.00032 0.00032 3.13483 D35 3.12270 0.00002 0.00000 0.00028 0.00028 3.12297 D36 -0.00236 0.00001 0.00000 0.00023 0.00023 -0.00213 D37 -0.88923 0.00019 0.00000 0.00003 0.00003 -0.88920 D38 1.00870 0.00001 0.00000 -0.00011 -0.00011 1.00859 D39 -2.67983 0.00016 0.00000 -0.00019 -0.00019 -2.68002 D40 -3.07306 0.00012 0.00000 0.00025 0.00025 -3.07281 D41 -1.17513 -0.00005 0.00000 0.00011 0.00011 -1.17502 D42 1.41952 0.00010 0.00000 0.00003 0.00003 1.41955 D43 1.29131 0.00008 0.00000 0.00000 0.00000 1.29131 D44 -3.09394 -0.00009 0.00000 -0.00014 -0.00014 -3.09408 D45 -0.49929 0.00006 0.00000 -0.00022 -0.00022 -0.49951 D46 0.88925 -0.00017 0.00000 -0.00002 -0.00002 0.88924 D47 -1.01300 -0.00001 0.00000 0.00015 0.00015 -1.01284 D48 2.68027 -0.00015 0.00000 0.00063 0.00063 2.68089 D49 3.07299 -0.00011 0.00000 -0.00023 -0.00023 3.07276 D50 1.17075 0.00005 0.00000 -0.00007 -0.00007 1.17068 D51 -1.41918 -0.00009 0.00000 0.00041 0.00041 -1.41877 D52 -1.28761 -0.00008 0.00000 0.00000 0.00000 -1.28761 D53 3.09333 0.00009 0.00000 0.00017 0.00017 3.09349 D54 0.50341 -0.00006 0.00000 0.00064 0.00064 0.50405 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-4.430082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.4599 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3687 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3693 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3534 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4501 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3534 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3977 -DE/DX = 0.0032 ! ! R15 R(7,19) 1.0856 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0842 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3824 -DE/DX = 0.0035 ! ! R18 R(8,18) 1.086 -DE/DX = 0.0 ! ! R19 R(15,16) 1.423 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4249 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.8569 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 120.026 -DE/DX = 0.0003 ! ! A3 A(6,1,7) 121.3505 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 117.8809 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 119.9678 -DE/DX = 0.0002 ! ! A6 A(3,2,8) 121.3704 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.4816 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.0326 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4794 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.633 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6817 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.6848 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6348 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.6825 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6822 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.486 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.0246 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4831 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.4228 -DE/DX = 0.0001 ! ! A20 A(1,7,15) 90.5491 -DE/DX = 0.0001 ! ! A21 A(1,7,19) 124.5751 -DE/DX = -0.0001 ! ! A22 A(13,7,15) 114.0795 -DE/DX = -0.0002 ! ! A23 A(13,7,19) 111.6865 -DE/DX = 0.0 ! ! A24 A(15,7,19) 81.294 -DE/DX = 0.0001 ! ! A25 A(2,8,14) 121.385 -DE/DX = 0.0001 ! ! A26 A(2,8,15) 90.8808 -DE/DX = 0.0 ! ! A27 A(2,8,18) 124.471 -DE/DX = -0.0001 ! ! A28 A(14,8,15) 113.6378 -DE/DX = -0.0001 ! ! A29 A(14,8,18) 111.6762 -DE/DX = 0.0 ! ! A30 A(15,8,18) 81.843 -DE/DX = 0.0001 ! ! A31 A(7,15,8) 72.7075 -DE/DX = -0.0006 ! ! A32 A(7,15,16) 113.8149 -DE/DX = 0.0001 ! ! A33 A(7,15,17) 106.5248 -DE/DX = 0.0002 ! ! A34 A(8,15,16) 113.6224 -DE/DX = 0.0001 ! ! A35 A(8,15,17) 106.5072 -DE/DX = 0.0002 ! ! A36 A(16,15,17) 129.366 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0557 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.0754 -DE/DX = 0.0001 ! ! D3 D(7,1,2,3) -170.0523 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -0.0326 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2827 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6241 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.2527 -DE/DX = 0.0001 ! ! D8 D(7,1,6,12) -9.6541 -DE/DX = 0.0001 ! ! D9 D(2,1,7,13) 165.0078 -DE/DX = 0.0001 ! ! D10 D(2,1,7,15) 46.0607 -DE/DX = 0.0003 ! ! D11 D(2,1,7,19) -33.7305 -DE/DX = 0.0001 ! ! D12 D(6,1,7,13) -4.7478 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.6948 -DE/DX = 0.0002 ! ! D14 D(6,1,7,19) 156.514 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.3628 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.546 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.235 -DE/DX = -0.0001 ! ! D18 D(8,2,3,9) 9.6738 -DE/DX = -0.0001 ! ! D19 D(1,2,8,14) -165.0358 -DE/DX = -0.0001 ! ! D20 D(1,2,8,15) -46.4087 -DE/DX = -0.0002 ! ! D21 D(1,2,8,18) 34.2932 -DE/DX = -0.0001 ! ! D22 D(3,2,8,14) 4.6282 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.2553 -DE/DX = -0.0001 ! ! D24 D(3,2,8,18) -156.0428 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.3646 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.9038 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5846 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1469 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0125 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7523 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7295 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0103 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.3534 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5938 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.9173 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1355 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.9491 -DE/DX = 0.0002 ! ! D38 D(1,7,15,16) 57.7943 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.5432 -DE/DX = 0.0002 ! ! D40 D(13,7,15,8) -176.0733 -DE/DX = 0.0001 ! ! D41 D(13,7,15,16) -67.3299 -DE/DX = -0.0001 ! ! D42 D(13,7,15,17) 81.3326 -DE/DX = 0.0001 ! ! D43 D(19,7,15,8) 73.9868 -DE/DX = 0.0001 ! ! D44 D(19,7,15,16) -177.2699 -DE/DX = -0.0001 ! ! D45 D(19,7,15,17) -28.6073 -DE/DX = 0.0001 ! ! D46 D(2,8,15,7) 50.9505 -DE/DX = -0.0002 ! ! D47 D(2,8,15,16) -58.0404 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 153.568 -DE/DX = -0.0002 ! ! D49 D(14,8,15,7) 176.0696 -DE/DX = -0.0001 ! ! D50 D(14,8,15,16) 67.0788 -DE/DX = 0.0001 ! ! D51 D(14,8,15,17) -81.3129 -DE/DX = -0.0001 ! ! D52 D(18,8,15,7) -73.7745 -DE/DX = -0.0001 ! ! D53 D(18,8,15,16) 177.2347 -DE/DX = 0.0001 ! ! D54 D(18,8,15,17) 28.843 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.5627173638,-0.7326505465,0.4363493325|C,0. 5625015238,0.7319996223,0.4366005219|C,1.7473218714,1.4148220083,-0.07 3675891|C,2.8276630639,0.725621722,-0.5092076798|C,2.8283920032,-0.724 4663286,-0.5088374595|C,1.7487182655,-1.414534769,-0.0732161383|C,-0.5 901804763,-1.4177720304,0.7099758621|C,-0.5919317968,1.4157818684,0.71 00838262|H,1.7293100621,2.5046408791,-0.0741755397|H,3.7205349994,1.23 21999008,-0.8743404388|H,3.7218613778,-1.2302950371,-0.8735597931|H,1. 7318251765,-2.504362397,-0.0730105185|H,-0.6863430043,-2.474185353,0.4 867130062|H,-0.688510053,2.472455241,0.4874996503|S,-1.8185533404,0.01 12433622,-0.7726613909|O,-1.3221680374,0.0183915392,-2.1062526293|O,-3 .166248486,0.012940976,-0.3099021929|H,-1.3533085449,1.0818055139,1.40 87292402|H,-1.3564587685,-1.0826504116,1.4020990325||Version=EM64W-G09 RevD.01|State=1-A|HF=0.003845|RMSD=7.332e-010|RMSF=1.015e-003|ZeroPoin t=0.1315376|Thermal=0.142077|Dipole=1.2232984,-0.0101013,0.8503084|Dip oleDeriv=-0.1974111,0.078287,-0.2379176,-0.5558463,-0.0649466,-0.13048 04,0.0273864,0.0152959,0.0917149,-0.2028749,-0.0773106,-0.2436537,0.55 52475,-0.0639795,0.1303422,0.0244624,-0.0135759,0.0909489,0.0198612,0. 113185,0.0488942,0.0071593,-0.3130559,0.0137623,-0.080159,-0.1019904,- 0.2359864,-0.3627647,0.0224679,0.0074715,0.2029262,0.0144292,0.0459265 ,0.0779399,0.020642,-0.1167856,-0.3608782,-0.0226286,0.0088069,-0.2057 981,0.0130751,-0.0468289,0.0779716,-0.0205696,-0.1175819,0.0208394,-0. 1128423,0.047339,-0.0056011,-0.3127682,-0.013048,-0.0820581,0.1007092, -0.2359298,-0.0643955,-0.2121684,0.2443769,-0.1343335,-0.4616513,-0.05 2087,0.1312871,-0.0520922,-0.3887994,-0.0663363,0.209459,0.2437958,0.1 41906,-0.4676127,0.0541425,0.1330997,0.0488431,-0.3913261,0.0841435,0. 020656,0.0264171,0.0350399,0.309148,0.0162713,0.0292842,-0.005197,0.14 36657,0.2966044,0.0384243,-0.0326414,0.1371723,0.1072313,-0.0359542,-0 .0599399,-0.014771,0.1657316,0.2959716,-0.0386242,-0.0329794,-0.136527 8,0.1073954,0.0361611,-0.0594279,0.0150467,0.1659585,0.0843885,-0.0207 623,0.0266416,-0.0354583,0.3095192,-0.0163256,0.0293194,0.0053506,0.14 37259,0.1415201,0.0511389,0.0142825,0.0496235,0.3554802,-0.0494946,0.0 505212,0.0893453,0.1707252,0.1424801,-0.0515797,0.0147178,-0.0512155,0 .3543211,0.048354,0.0537616,-0.0895301,0.1723069,1.9389379,0.0005194,- 0.0524719,-0.0270905,1.2916808,-0.0158795,-0.1561749,-0.0086669,1.6941 852,-0.5572913,-0.0038426,0.1018984,0.0087496,-0.6168634,0.0093298,-0. 2840932,0.0123262,-1.1438165,-1.5225845,0.0037536,-0.0055581,0.0117321 ,-0.6284374,0.0047768,0.3084111,-0.0020587,-0.6204134,0.1554679,-0.122 9713,-0.0892786,-0.0075073,0.034017,-0.0250931,-0.1117851,0.0642076,0. 2060099,0.1542108,0.1247924,-0.0900535,0.0097923,0.0330234,0.0261519,- 0.1098883,-0.0633445,0.2056789|Polar=159.1338657,-0.4309632,106.751956 8,-15.5760927,-0.4690224,58.2713487|HyperPolar=444.5340151,-5.387023,7 5.639995,-0.9612346,217.8458713,-2.5293086,9.0686003,163.4784587,-2.57 32445,167.2453362|PG=C01 [X(C8H8O2S1)]|NImag=1||0.69314279,0.06621478, 0.62150090,-0.16976260,0.00214488,0.21405576,-0.08748511,-0.03393964,0 .01056312,0.69237890,0.03402100,-0.22937149,-0.00996446,-0.06521366,0. 62078554,0.01054048,0.00986893,-0.07204734,-0.16938907,-0.00253249,0.2 1429899,0.01709776,-0.01846381,-0.00438509,-0.16615240,-0.08863265,0.0 4778105,0.66387770,-0.02480182,-0.03127817,0.01152276,-0.09227104,-0.1 1572652,0.04184110,-0.11617032,0.59601342,-0.00418435,0.00506755,0.006 82771,0.03914592,0.04210120,-0.08658455,-0.21205438,0.04132116,0.22309 109,-0.01542200,-0.00229678,0.00439792,-0.06506269,0.00360250,0.027219 56,-0.35137914,0.20037664,0.11728951,0.64558202,0.02331894,0.00075672, -0.00764818,0.03012222,0.01027123,-0.01080299,0.14909068,-0.18726128,- 0.05881661,-0.10879693,0.62104489,0.00409967,0.00063373,-0.00509146,0. 02914169,-0.00074857,-0.00570456,0.11754992,-0.08071931,-0.10647260,-0 .20594591,0.04336447,0.22151765,-0.06487052,-0.00372022,0.02714191,-0. 01544015,0.00227205,0.00440989,0.01191287,0.02765885,-0.00274372,-0.07 016974,0.02865304,0.00115934,0.64556779,-0.03003164,0.01016142,0.01074 714,-0.02342444,0.00071459,0.00768986,0.06078113,-0.04712259,-0.024817 47,-0.02845468,-0.26533900,0.01120805,0.10883399,0.62129768,0.02906639 ,0.00079215,-0.00566071,0.00412681,-0.00062785,-0.00509534,-0.00186587 ,-0.01125953,0.00706264,0.00118265,-0.01110019,-0.06786844,-0.20593676 ,-0.04379326,0.22150023,-0.16641968,0.08861655,0.04771695,0.01712930,0 .01847663,-0.00440452,-0.02657424,0.00202219,0.01106240,0.01198228,-0. 06068075,-0.00184606,-0.35130952,-0.14942010,0.11759929,0.66396768,0.0 9209953,-0.11546599,-0.04165171,0.02486441,-0.03124325,-0.01151163,-0. 00206497,-0.00644647,0.00076539,-0.02758785,-0.04723347,0.01127385,-0. 20054411,-0.18755813,0.08085485,0.11635838,0.59613571,0.03915591,-0.04 195878,-0.08654806,-0.00418573,-0.00508761,0.00682521,0.01104191,-0.00 074634,-0.00478017,-0.00273626,0.02479817,0.00703997,0.11738949,0.0590 5219,-0.10654070,-0.21207032,-0.04182089,0.22311348,-0.30860725,-0.135 59136,0.06377652,0.03244843,-0.07084117,-0.01064795,-0.01471760,-0.000 81668,0.00903635,0.00813134,-0.01755838,-0.00281101,0.00903477,0.02270 867,-0.00302975,-0.07400955,-0.00238500,0.03365392,0.52316519,-0.19245 773,-0.17693435,0.03818767,-0.02979592,-0.03696586,0.00669738,0.000503 84,-0.00302177,0.00041132,-0.00025623,-0.00045499,0.00021217,0.0024671 0,0.00010669,-0.00085560,0.00099548,0.00928942,0.00180456,0.19005437,0 .49181899,0.10158054,0.05846924,-0.08020396,0.01456894,-0.00990830,0.0 0281715,-0.00421710,-0.00060797,0.00481571,0.00225965,-0.00494816,-0.0 0072425,0.00395521,0.00383519,0.00002365,0.01557176,0.00368672,0.00307 257,-0.21051560,0.03455736,0.22014422,0.03258182,0.07117180,-0.0107411 8,-0.30675974,0.13427110,0.06333031,-0.07427332,0.00227093,0.03391561, 0.00921721,-0.02289759,-0.00308167,0.00817071,0.01774716,-0.00283832,- 0.01486489,0.00079867,0.00908799,-0.04910544,0.00393728,-0.01971734,0. 51956436,0.02986333,-0.03676737,-0.00672366,0.19204810,-0.17622235,-0. 03791722,-0.00117963,0.00925844,-0.00173012,-0.00241248,0.00005004,0.0 0083768,0.00026918,-0.00039489,-0.00022038,-0.00052985,-0.00302613,-0. 00038684,-0.00396827,-0.00887298,-0.00548658,-0.18993416,0.49102316,0. 01482971,0.01027903,0.00274065,0.10235385,-0.05861866,-0.08025813,0.01 533119,-0.00372546,0.00328129,0.00407759,-0.00399566,-0.00001172,0.002 30728,0.00510691,-0.00074311,-0.00433851,0.00060063,0.00487574,-0.0199 7169,0.00551549,-0.00868689,-0.21159725,-0.03487037,0.22086005,-0.0019 6140,-0.00049289,0.00172773,-0.00532001,-0.02603077,0.00525509,-0.0347 9500,0.00249991,-0.00280328,-0.00526224,0.02782606,0.00452848,-0.00086 434,0.00101150,0.00368718,0.00015081,-0.00007759,-0.00009901,0.0000335 3,-0.00061574,-0.00014699,-0.00142147,-0.00065028,0.00020489,0.0510545 2,-0.00113917,0.00036310,0.00068926,-0.01345263,-0.02393864,0.00595493 ,0.00258397,-0.21867633,0.00016073,0.01482362,-0.02893738,-0.00594587, 0.00134219,-0.00059110,-0.00043797,0.00013691,0.00054470,-0.00013894,0 .00009237,-0.00020657,-0.00019304,-0.00062838,-0.00064928,-0.00006487, -0.00453225,0.27156155,0.00130344,0.00103835,0.00124856,0.00582638,0.0 1024821,0.00423580,-0.00309282,0.00008304,-0.04026025,0.00460255,-0.01 075066,0.00446944,0.00344276,-0.00078353,0.00663238,0.00029366,-0.0001 1921,-0.00014862,-0.00019849,0.00012668,-0.00017617,0.00001931,0.00057 869,-0.00074760,-0.01155489,-0.00000133,0.02723405,0.00027713,0.000455 29,-0.00015846,-0.00049877,0.00050996,0.00355964,-0.03578716,-0.003387 25,0.01685166,-0.15931120,-0.07070086,0.04794453,-0.00149366,-0.010509 16,0.00339600,0.00029724,0.00042561,0.00066632,-0.00028837,0.00017091, -0.00024403,-0.00029882,-0.00012464,-0.00012455,-0.00060534,0.00070119 ,-0.00069396,0.19706425,0.00012877,0.00021840,-0.00009922,0.00121087,- 0.00122141,-0.00028842,0.00966234,0.00728940,-0.00403587,-0.07059361,- 0.07398211,0.02883423,-0.02354999,-0.02885370,0.00968576,0.00049605,-0 .00307447,-0.00021953,-0.00007461,0.00017002,-0.00004111,0.00039150,0. 00010834,-0.00025914,0.00080575,0.00054872,-0.00033487,0.08226457,0.09 970537,-0.00008727,0.00013781,0.00009149,0.00372468,-0.00053109,0.0066 9265,0.01699789,0.00137024,-0.00100080,0.04773735,0.02889768,-0.061851 42,0.00345667,0.00437208,0.00550921,0.00057639,-0.00022694,0.00157141, -0.00019535,-0.00014658,-0.00027825,-0.00014640,0.00026113,-0.00047079 ,-0.00071553,-0.00026989,-0.00202851,-0.07101813,-0.03364406,0.0521094 1,-0.00049997,-0.00051183,0.00355826,0.00027670,-0.00045093,-0.0001569 8,0.00029862,-0.00042290,0.00066539,-0.00152962,0.01054306,0.00339841, -0.15947260,0.07064274,0.04792075,-0.03579735,0.00334945,0.01684294,-0 .00029061,0.00011674,-0.00011653,-0.00028247,-0.00017148,-0.00024275,0 .00000590,0.00007859,-0.00017251,0.00068185,-0.00028044,-0.00031737,0. 19726546,-0.00120582,-0.00122126,0.00029764,-0.00012853,0.00021498,0.0 0009843,-0.00049266,-0.00307475,0.00022365,0.02358140,-0.02882887,-0.0 0966212,0.07053271,-0.07386373,-0.02876444,-0.00969681,0.00728542,0.00 404490,-0.00039452,0.00011359,0.00025551,0.00007025,0.00017105,0.00003 920,0.00040240,-0.00024152,-0.00015545,0.00028166,-0.00068383,-0.00011 831,-0.08220463,0.09956847,0.00372514,0.00053598,0.00669832,-0.0000863 6,-0.00013616,0.00009196,0.00057433,0.00023060,0.00157206,0.00344766,- 0.00435480,0.00551433,0.04771993,-0.02882443,-0.06180600,0.01699213,-0 .00135789,-0.00100177,-0.00013926,-0.00025780,-0.00046270,-0.00019909, 0.00014636,-0.00028079,-0.00018057,-0.00002386,-0.00035714,-0.00031769 ,0.00011852,0.00003679,-0.07098590,0.03353276,0.05205451,-0.00536361,0 .02605043,0.00524500,-0.00196406,0.00049002,0.00172277,0.00015092,0.00 007769,-0.00009941,-0.00086331,-0.00101035,0.00368656,-0.00522072,-0.0 2780283,0.00453803,-0.03478472,-0.00231112,-0.00280247,-0.00143080,0.0 0065771,0.00020756,0.00003004,0.00061559,-0.00014791,-0.00013376,0.000 03941,-0.00033093,0.00000622,-0.00040249,-0.00018052,-0.00060384,-0.00 080719,-0.00071523,0.05105530,0.01347135,-0.02389733,-0.00592261,0.001 13683,0.00036543,-0.00068696,-0.00013971,0.00054512,0.00014198,-0.0013 4145,-0.00059778,0.00044498,-0.01479389,-0.02897326,0.00596509,-0.0023 9959,-0.21868521,-0.00004914,0.00063397,-0.00064326,0.00006212,-0.0000 9138,-0.00020122,0.00019519,-0.00003978,-0.00023896,0.00002067,-0.0000 7764,-0.00024166,0.00002333,-0.00070335,0.00054765,0.00026789,0.004301 75,0.27156619,0.00583062,-0.01020892,0.00425141,0.00130391,-0.00104050 ,0.00124161,0.00029157,0.00012033,-0.00014717,0.00344217,0.00078800,0. 00663681,0.00459909,0.01076917,0.00446544,-0.00308967,0.00002749,-0.04 026098,0.00002358,-0.00058031,-0.00074200,-0.00020366,-0.00012469,-0.0 0017781,-0.00033121,-0.00002146,-0.00080384,-0.00017283,0.00015475,-0. 00035817,-0.00069438,0.00033274,-0.00203029,-0.01155221,-0.00016720,0. 02722473,-0.00635433,-0.03051186,-0.00196478,-0.00114566,-0.00077986,0 .00342654,-0.00024627,-0.00057498,0.00005747,0.00005596,-0.00034994,-0 .00014415,0.00036478,0.00023396,-0.00011621,-0.00209010,-0.00058702,-0 .00097098,-0.03770347,-0.01277113,-0.00538491,-0.00014755,0.00060177,- 0.00033523,-0.00006342,-0.00009113,0.00015140,0.00000392,0.00000569,0. 00001721,0.00000777,0.00005008,0.00015544,-0.00088844,0.00013708,0.000 34408,0.04584934,-0.01833647,-0.02594866,-0.00105311,-0.00208603,-0.00 070154,-0.00165887,0.00029378,-0.00001228,0.00017018,-0.00006818,0.000 05696,0.00006348,0.00027511,-0.00051903,-0.00000275,0.00004450,-0.0001 9985,0.00056729,-0.01404109,-0.21499304,-0.03709787,-0.00017490,0.0003 6173,0.00016497,-0.00007092,-0.00008498,-0.00007909,-0.00006414,-0.000 05111,-0.00001026,-0.00015401,0.00015269,-0.00002216,-0.00002986,0.000 47483,-0.00005176,0.02892786,0.25661115,0.00454712,0.00437574,0.005088 72,0.00208225,-0.00006951,0.00533401,-0.00042857,-0.00022361,-0.000161 95,0.00010169,-0.00065514,-0.00021269,0.00052832,0.00054274,-0.0002337 5,-0.00168484,0.00077228,-0.00220736,-0.00769005,-0.03952019,-0.046291 88,-0.00060918,0.00061296,-0.00063359,0.00004338,-0.00002642,0.0002133 9,0.00003377,-0.00000215,0.00004024,0.00005719,0.00004732,0.00029750,0 .00034745,0.00006709,0.00031251,-0.00262410,0.04711444,0.03732539,-0.0 0117373,0.00075344,0.00343448,-0.00641731,0.03054530,-0.00196298,-0.00 207881,0.00058301,-0.00098314,0.00036095,-0.00022191,-0.00011427,0.000 05084,0.00033967,-0.00014344,-0.00023725,0.00057411,0.00005168,-0.0001 1293,-0.00060314,-0.00031297,-0.03767495,0.01285367,-0.00530881,-0.000 88747,-0.00013852,0.00034532,0.00000774,-0.00005054,0.00015692,0.00000 363,-0.00000537,0.00001752,-0.00006340,0.00009172,0.00015231,-0.000043 90,0.00011372,-0.00009951,0.04586614,0.00205730,-0.00071747,0.00166206 ,0.01831677,-0.02584720,0.00102730,-0.00004385,-0.00019897,-0.00056623 ,-0.00027546,-0.00051339,0.00000372,0.00006349,0.00005272,-0.00006268, -0.00028526,-0.00001329,-0.00017106,0.00020687,0.00034125,-0.00013909, 0.01419008,-0.21493952,0.03704916,0.00002871,0.00047607,0.00005128,0.0 0015401,0.00015296,0.00002190,0.00006510,-0.00005164,0.00000951,0.0000 7069,-0.00008560,0.00007941,-0.00011226,-0.00020212,-0.00034145,-0.028 96736,0.25663890,0.00203459,0.00002246,0.00531248,0.00446196,-0.004322 39,0.00507453,-0.00165677,-0.00076854,-0.00220739,0.00052028,-0.000519 95,-0.00023027,0.00009351,0.00063636,-0.00021024,-0.00041280,0.0002189 2,-0.00016818,-0.00055681,-0.00060229,-0.00060044,-0.00754615,0.039392 76,-0.04613543,0.00034881,-0.00006817,0.00031211,0.00005534,-0.0000483 5,0.00029786,0.00003276,0.00000311,0.00004090,0.00004373,0.00002809,0. 00021412,-0.00009953,0.00034403,-0.00008075,-0.00256418,-0.04690289,0. 03741430,-0.04838467,-0.02429145,-0.00089594,-0.04944072,0.02424949,-0 .00117433,0.01151524,0.00129788,-0.00719933,-0.00474549,0.01110933,0.0 0192048,-0.00470115,-0.01108968,0.00190278,0.01141751,-0.00127055,-0.0 0707560,0.03437813,-0.00676121,0.02298110,0.03483165,0.00658188,0.0234 4324,-0.00014162,-0.00029024,-0.00010924,-0.00023406,-0.00023162,0.000 19811,-0.00023673,0.00023157,0.00019317,-0.00013544,0.00029100,-0.0001 0280,0.00070778,0.00250219,-0.00020538,0.00064358,-0.00264849,-0.00036 650,0.51242222,0.01725417,0.00115349,0.00284002,-0.01776755,0.00153199 ,-0.00282984,0.00278790,0.00039366,-0.00115832,-0.00122637,-0.00016913 ,0.00039348,0.00113795,-0.00026609,-0.00035770,-0.00262763,0.00038087, 0.00107998,-0.00691133,-0.00960181,-0.00335035,0.00731907,-0.00990709, 0.00340979,-0.00029740,0.00019452,-0.00007098,0.00024681,0.00015951,-0 .00011267,-0.00021803,0.00013650,0.00009784,0.00028763,0.00015742,0.00 006119,0.00206664,-0.00310838,0.00173316,-0.00222602,-0.00324697,-0.00 193527,0.00088641,0.04590224,-0.04522060,-0.03131495,0.00774557,-0.046 07134,0.03136660,0.00778552,0.01261243,0.00111264,-0.00805419,-0.00515 728,0.01207224,0.00174258,-0.00510434,-0.01205796,0.00172622,0.0125074 1,-0.00107885,-0.00792701,0.05146037,-0.00796171,0.01591423,0.05226242 ,0.00776082,0.01624353,0.00013605,-0.00021204,0.00043016,-0.00006549,- 0.00024934,0.00045494,-0.00007139,0.00025026,0.00045039,0.00013583,0.0 0020822,0.00042460,-0.00012642,0.00187239,0.00153345,-0.00025290,-0.00 204749,0.00140372,-0.32911552,-0.00153105,0.48915400,0.00364926,0.0033 4203,-0.00016027,0.00369652,-0.00330046,-0.00013445,-0.00150314,-0.000 29842,0.00043437,0.00063758,-0.00133307,-0.00033579,0.00062390,0.00134 646,-0.00033550,-0.00149184,0.00029092,0.00044419,-0.00232519,0.001622 32,-0.00330818,-0.00222632,-0.00163824,-0.00336970,0.00010368,-0.00000 622,0.00019755,0.00001730,-0.00003676,0.00012300,0.00002094,0.00003420 ,0.00012051,0.00009904,0.00000594,0.00019228,-0.00012149,-0.00002536,0 .00008298,-0.00012719,0.00003812,0.00007221,-0.07955195,-0.00069464,0. 14830230,0.09281642,-0.00099416,0.00037159,-0.00018693,0.00108377,0.00 026559,0.00019982,-0.00046044,-0.00000792,-0.00031003,0.00024896,0.000 23810,-0.00004658,-0.00022065,0.00026769,0.00003568,0.00041930,-0.0000 0794,0.00031413,-0.00198765,0.00148857,0.00084194,0.00190539,0.0015180 2,-0.00094081,0.00014830,-0.00012258,0.00014178,-0.00006858,-0.0000742 7,0.00007768,0.00005668,-0.00006401,-0.00007027,-0.00014313,-0.0001054 7,-0.00013536,0.00000983,0.00021456,0.00005849,-0.00000611,0.00018593, -0.00004193,-0.00102868,-0.01115949,0.00218447,0.00084950,0.00569074,- 0.00128573,-0.00071060,-0.00195838,-0.00131782,0.00070682,-0.00202726, 0.00052952,-0.00003639,0.00000278,-0.00075382,0.00054273,0.00042283,-0 .00073535,-0.00056562,0.00042186,0.00053380,0.00004633,-0.00001418,-0. 00105848,0.00144834,-0.00325754,-0.00119238,-0.00142665,-0.00353192,-0 .00004811,0.00040613,-0.00016728,0.00036057,0.00032269,-0.00030198,0.0 0035408,-0.00031769,-0.00029759,-0.00004557,-0.00040642,-0.00016547,-0 .00001102,-0.00099568,-0.00017678,0.00000486,0.00099198,-0.00013474,0. 17885791,0.00184804,-0.41871113,-0.17191087,-0.00207899,0.44253088,0.0 0018282,-0.00053050,-0.00042635,0.00017705,0.00053103,-0.00043705,0.00 018118,-0.00009603,-0.00001056,-0.00060301,0.00026308,0.00023265,-0.00 058345,-0.00028793,0.00023135,0.00018745,0.00010804,-0.00003344,-0.003 40681,0.00252301,-0.00347595,-0.00371789,-0.00253323,-0.00365783,0.000 02240,0.00043594,0.00003028,0.00039996,0.00029121,-0.00016327,0.000392 80,-0.00028647,-0.00015841,0.00002465,-0.00043811,0.00002864,-0.000302 57,-0.00101670,0.00013967,-0.00028746,0.00100684,0.00018886,-0.4212914 3,0.00011241,0.16921213,-0.01441432,0.00016100,-0.00148890,0.44701453, -0.00093041,0.00050663,-0.00043691,0.00096594,0.00044696,0.00044335,-0 .00024387,-0.00007003,-0.00002954,0.00028105,0.00024134,-0.00003141,-0 .00026377,0.00025516,0.00002471,0.00022493,-0.00007070,0.00003593,0.00 156738,0.00118031,-0.00115061,-0.00168042,0.00122082,0.00114100,0.0000 5502,-0.00004172,-0.00001360,-0.00009836,-0.00006506,0.00004496,0.0000 8824,-0.00005704,-0.00003967,-0.00005363,-0.00002920,0.00001566,-0.000 33185,0.00011680,0.00031199,0.00034740,0.00009729,-0.00030766,0.000496 30,-0.01094959,-0.00029403,-0.00017313,0.00225193,0.00020667,-0.000265 11,0.00608854,0.00364816,0.00359316,-0.00071574,0.00367611,-0.00357644 ,-0.00071820,-0.00136740,-0.00009333,0.00084225,0.00060787,-0.00129097 ,-0.00019246,0.00059245,0.00130557,-0.00019139,-0.00136439,0.00008474, 0.00084304,-0.00725166,0.00235612,-0.00086911,-0.00731528,-0.00237596, -0.00083552,-0.00000674,-0.00006930,-0.00005762,-0.00007126,-0.0000257 1,-0.00002658,-0.00006611,0.00002294,-0.00002846,-0.00000818,0.0000711 2,-0.00005635,0.00011169,0.00014112,-0.00026213,0.00011694,-0.00012609 ,-0.00027966,0.13685305,-0.00004030,-0.06562366,0.02897041,-0.00003648 ,-0.01409594,-0.16089587,0.00008073,0.08139188,-0.00403592,-0.00273810 ,-0.00017015,-0.03639484,0.00358811,0.02124482,0.00131211,0.00171559,0 .00229055,-0.00101148,0.00141243,0.00029615,-0.00060884,-0.00123165,0. 00032153,0.00117202,-0.00033258,-0.00067522,0.00300650,-0.00012072,0.0 0185648,-0.11661820,-0.03982507,0.08466144,0.00008210,0.00009109,-0.00 001158,-0.00025016,-0.00002108,-0.00018493,0.00000980,0.00001608,0.000 02124,0.00000299,0.00004756,-0.00004758,0.00011275,0.00018943,0.000316 41,0.00205876,-0.00367245,0.00503403,0.00146942,-0.00169886,-0.0078277 8,0.00003567,-0.00042158,-0.00038531,-0.00198983,0.00022532,0.00188007 ,0.15124493,-0.00146447,-0.00267856,-0.00055561,0.00687750,0.00928632, -0.00615915,0.00294801,-0.00053129,0.00095260,-0.00015168,0.00132768,0 .00013482,-0.00054958,-0.00068661,0.00025293,0.00076981,-0.00006994,-0 .00015374,0.00285248,-0.00206263,0.00067904,-0.03579923,-0.05062106,0. 03967822,-0.00002529,-0.00000291,-0.00000425,-0.00012189,-0.00006972,- 0.00018273,0.00005609,-0.00003363,-0.00003509,-0.00005551,0.00004380,- 0.00002382,-0.00000408,0.00015267,0.00027299,-0.01398554,-0.01228027,0 .01514684,-0.00327375,-0.00076395,-0.01092900,0.00006417,-0.00047375,0 .00011949,-0.00044141,-0.00056362,0.00092864,0.04253874,0.06040158,-0. 00496801,-0.00583038,-0.00055439,0.00505607,0.00692837,-0.00138257,0.0 0446630,0.00055247,0.00324333,-0.00142031,0.00224596,0.00047074,-0.000 87201,-0.00218500,0.00054658,0.00189840,-0.00001866,-0.00106895,0.0063 8833,-0.00090248,0.00252381,0.10014779,0.04076388,-0.10807084,-0.00001 738,0.00016368,0.00000002,-0.00008270,0.00008226,-0.00049066,0.0000810 8,-0.00004948,0.00000328,-0.00002808,-0.00010003,-0.00002911,0.0000217 2,-0.00027031,0.00005099,0.00744587,0.00919952,-0.00006659,-0.01012758 ,-0.01028463,-0.02260545,0.00030160,-0.00017728,0.00072470,0.00033214, 0.00003315,0.00043720,-0.10792976,-0.04013521,0.12645103,-0.03635010,- 0.00351620,0.02110144,-0.00402225,0.00269191,-0.00018378,0.00115803,0. 00033653,-0.00066694,-0.00060535,0.00120731,0.00031836,-0.00098927,-0. 00138935,0.00029052,0.00127190,-0.00170806,0.00231919,-0.11820087,0.04 033201,0.08445725,0.00299454,0.00013504,0.00188408,0.00000279,-0.00004 701,-0.00004780,0.00001127,-0.00001507,0.00002007,-0.00025068,0.000021 07,-0.00018511,0.00008255,-0.00009178,-0.00001346,0.00200483,0.0037211 0,0.00506190,0.00011267,-0.00019257,0.00031681,0.00148446,0.00156984,- 0.00761718,0.00006176,0.00044783,-0.00040942,-0.00199346,-0.00021146,0 .00189319,0.00040165,-0.00023542,-0.00069295,0.15282519,-0.00706823,0. 00925003,0.00615221,0.00145432,-0.00264325,0.00056500,-0.00076056,-0.0 0007227,0.00014825,0.00054708,-0.00067056,-0.00025043,0.00013716,0.001 31153,-0.00012893,-0.00292032,-0.00054184,-0.00096426,0.03645197,-0.05 075067,-0.03946582,-0.00286562,-0.00210873,-0.00070295,0.00005558,0.00 004271,0.00002420,-0.00005749,-0.00003461,0.00003602,0.00012095,-0.000 06933,0.00018237,0.00002486,-0.00000213,0.00000529,0.01408178,-0.01232 030,-0.01507026,0.00000183,0.00015142,-0.00027557,0.00324097,-0.000831 38,0.01084680,-0.00008784,-0.00048089,-0.00009941,0.00046216,-0.000562 14,-0.00094915,0.00023707,-0.00037500,-0.00001532,-0.04305496,0.060706 49,0.00515093,-0.00693241,-0.00128310,-0.00497701,0.00580961,-0.000581 78,0.00188935,0.00002563,-0.00106901,-0.00087118,0.00217115,0.00054654 ,-0.00140219,-0.00223494,0.00046278,0.00445614,-0.00054494,0.00332532, 0.09972178,-0.04048845,-0.10701945,0.00641936,0.00090665,0.00258171,-0 .00002820,0.00009860,-0.00002967,0.00008126,0.00004953,0.00000351,-0.0 0008674,-0.00008101,-0.00049475,-0.00001677,-0.00016346,-0.00000089,0. 00749168,-0.00919673,0.00006476,0.00001619,0.00026203,0.00004354,-0.00 996776,0.01020791,-0.02207633,0.00031743,0.00017053,0.00072600,0.00034 043,-0.00003488,0.00044101,-0.00068938,0.00001394,-0.00018227,-0.10784 501,0.03996083,0.12454284||0.00001146,0.00001620,0.00000088,0.00000473 ,-0.00001170,0.00000267,-0.00001891,-0.00001388,0.00000147,0.00000449, 0.00000033,0.00000027,0.00000395,-0.00000030,0.00000074,-0.00001711,0. 00001424,0.00000059,-0.00171974,0.00202263,-0.00211718,-0.00192086,-0. 00223250,-0.00237753,-0.00000196,-0.00000077,-0.00000414,0.00000201,-0 .00000276,0.00000241,0.00000212,0.00000262,0.00000235,-0.00000214,0.00 000072,-0.00000458,-0.00001727,0.00001083,0.00001010,-0.00001495,-0.00 001184,0.00001011,0.00367070,0.00021394,0.00439152,-0.00000866,-0.0000 0160,0.00005524,0.00004162,-0.00000416,0.00000970,-0.00000938,0.000006 56,0.00000740,-0.00001009,-0.00000857,0.00000798|||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:44:10 2018.